 vasp.6.4.1 05Apr23 (build Jun 14 2023 15:52:41) gamma-only                      
 executed on        HPECrayEX_GCC date 2023.08.28  13:10:19
 running  128 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on  128 cores,    1 groups
 distr:  one band on NCORE=  16 cores,    8 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   ALGO = Normal
   EDIFFG = -0.01
   ENCUT = 550
   HFSCREEN = 0.2
   IBRION = 2
   ISIF = 2
   ISMEAR = 0
   ISPIN = 2
   ISYM = 0
   LASPH = True
   LCHARG = False
   LHFCALC = True
   LORBIT = 14
   LREAL = Auto
   LWAVE = False
   NCORE = 16
   NEDOS = 2000
   NELM = 40
   NSW = 300
   PREC = Accurate
   PRECFOCK = Fast
   SIGMA = 0.05
   NELECT = 762.0
   NUPDOWN = 0
   EDIFF = 1e-06
   ROPT = 1e-3 1e-3
   AEXX = 0.25

 POTCAR:    PAW_PBE Ce 23Dec2003                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 0 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Ce 23Dec2003                  
   SHA256 =  00bd3101dba980d69718c826e9aff48526de61f93249f80fb0d1cde9afca69b7 Ce/POTCAR             
   COPYR  = (c) Copyright 23Dec2003 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Ce : [core= Kr 4d10]                                                                     
   LEXCH  = PE                                                                                      
   EATOM  =  1063.0861 eV,   78.1346 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Ce 23Dec2003                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.800    partial core radius                                                         
   POMASS =  140.115; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.700    outmost cutoff radius                                                       
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)                               
   ENMAX  =  273.042; ENMIN  =  204.781 eV                                                          
   RCLOC  =    1.810    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  580.196                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.749    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.810    radius for radial grids                                                     
   RDEPT  =    2.162    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   14 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -40258.9816   2.0000                                                             
     2  0  0.50     -6445.4884   2.0000                                                             
     2  1  1.50     -5771.7470   6.0000                                                             
     3  0  0.50     -1387.9739   2.0000                                                             
     3  1  1.50     -1173.8158   6.0000                                                             
     3  2  2.50      -869.9108  10.0000                                                             
     4  0  0.50      -280.8706   2.0000                                                             
     4  1  1.50      -210.9815   6.0000                                                             
     4  2  2.50      -110.4558  10.0000                                                             
     5  0  0.50       -40.5819   2.0000                                                             
     6  0  0.50        -3.7444   2.0000                                                             
     5  1  1.50       -23.2188   6.0000                                                             
     5  2  2.50        -3.0598   1.0000                                                             
     4  3  2.50        -5.3970   1.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -40.5819164     23  1.500                                                                 
     0     -3.7443793     23  2.300                                                                 
     1    -23.2188445     23  2.000                                                                 
     1     40.8174780     23  2.300                                                                 
     2     -3.0597556     23  2.500                                                                 
     2     13.6058260     23  2.500                                                                 
     3     -5.3970469     23  2.700                                                                 
     3     -5.8505052     23  2.700                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          32

 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 13.98
 optimisation between [QCUT,QGAM] = [ 11.89, 23.91] = [ 39.56,160.12] Ry 
 Optimized for a Real-space Cutoff    1.54 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     11    11.886     8.553    0.17E-04    0.38E-05    0.96E-07
   0     11    11.886     8.106    0.24E-04    0.79E-05    0.17E-06
   1     11    11.886     4.160    0.51E-05    0.37E-06    0.81E-07
   1     11    11.886     3.597    0.22E-04    0.13E-04    0.16E-06
   2     10    11.886     8.183    0.23E-03    0.36E-03    0.16E-05
   2     10    11.886     6.077    0.16E-03    0.25E-03    0.11E-05
   3     10    11.886   116.013    0.53E-03    0.19E-03    0.39E-06
   3     10    11.886   108.937    0.53E-03    0.19E-03    0.40E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 11.88, 24.01] = [ 39.54,161.47] Ry 
 Optimized for a Real-space Cutoff    1.02 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    11.883    20.381    0.41E-03    0.33E-03    0.19E-06
   0      7    11.883    15.268    0.45E-03    0.35E-03    0.20E-06
   1      7    11.883     5.964    0.64E-03    0.14E-03    0.21E-06
   1      7    11.883     5.382    0.57E-03    0.16E-03    0.18E-06
  PAW_PBE Ce 23Dec2003                  :
 energy of atom  1       EATOM=-1063.0861
 kinetic energy error for atom=    0.0113 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0194 (will be added to EATOM!!)


 POSCAR: -60.0% N(Distort)=2 ~[0.4,0.4,0.4]
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.507  0.021  0.997-  94 1.99  64 2.02  78 2.24  63 2.33  86 2.35  59 2.39  58 2.39  61 2.41

   2  0.753  0.279  0.997-  59 2.27  42 2.31  87 2.41  54 2.43  65 2.50  62 2.56
   3  0.736  0.006  0.234-  46 2.08  81 2.10  61 2.11  64 2.30  70 2.40  66 2.51  62 2.52
   4  0.006  0.016  0.973-  67 2.07  95 2.19  70 2.19  52 2.29  62 2.39  76 2.40  53 2.48
   5  0.244  0.267  0.968-  50 1.90  86 2.06  92 2.28  44 2.42  53 2.43
   6  0.539  0.513  0.992-  51 1.99  69 2.05  93 2.14  54 2.27  87 2.37   7 3.14
   7  0.739  0.726  0.991-  69 1.92  88 2.21  55 2.31  61 2.37  52 2.43  51 2.45   6 3.14
   8  0.252  0.993  0.238-  45 2.17  63 2.18  56 2.18  78 2.20  89 2.26  71 2.37  38 2.44
   9  0.425  0.325  0.325-  17 1.52  72 2.08  68 2.11  20 2.65  21 3.00
  10  0.757  0.502  0.210-  55 1.99  65 2.19  54 2.24  69 2.51  73 2.54  72 2.55  36 2.56
  11  0.508  0.975  0.486-  81 2.12  71 2.23  74 2.25  48 2.31  46 2.39  91 2.46  45 2.48
  12  0.732  0.223  0.511-  74 1.99  49 2.01  66 2.44  39 2.44  75 2.49
  13  0.745  0.004  0.736-  76 1.91  48 2.05  94 2.24  59 2.30  85 2.37  74 2.39
  14  0.014  0.506  0.999-  92 2.20  42 2.21  43 2.21  77 2.25  88 2.45  65 2.45
  15  0.242  0.744  0.010-  43 2.05  56 2.06  77 2.14  95 2.32  93 2.41  78 2.49  60 2.57
  16  0.028  0.236  0.229-  67 1.90  44 1.98  62 2.09  65 2.17  79 2.18  66 2.34
  17  0.325  0.425  0.325-   9 1.52  68 2.29  80 2.43  20 2.84  21 2.90
  18  0.509  0.742  0.279-  81 2.29  36 2.30  80 2.32  60 2.34  45 2.37  69 2.46  22 3.00
  19  0.015  0.008  0.498-  38 2.05  41 2.22  49 2.23  37 2.37  89 2.39  82 2.40  66 2.53
  20  0.273  0.228  0.493-  71 2.02  38 2.04  83 2.08  82 2.25  57 2.29  79 2.52   9 2.65  17 2.84

  21  0.481  0.508  0.529-  83 2.12  80 2.27  84 2.34  39 2.39  47 2.43  36 2.52  17 2.90   9 3.00

  22  0.714  0.753  0.469-  36 1.96  81 2.09  84 2.18  73 2.33  37 2.48  40 2.54  18 3.00
  23  0.271  0.009  0.770-  86 2.13  53 2.23  95 2.32  57 2.37  58 2.38  91 2.44
  24  0.485  0.259  0.762-  87 1.89  57 2.04  50 2.12  86 2.21  39 2.43  83 2.52  59 2.53
  25  0.736  0.492  0.724-  39 1.90  75 2.09  51 2.15  84 2.21  88 2.33  42 2.37  40 2.38  87 2.44

  26  0.029  0.744  0.221-  34 1.97  56 2.05  77 2.14  55 2.28
  27  0.034  0.522  0.482-  35 2.07  34 2.09  79 2.29  33 2.32  73 2.39  90 2.41
  28  0.246  0.787  0.513-  89 1.97  41 2.00  91 2.01  45 2.11  47 2.35  80 2.42  34 2.53
  29  0.004  0.262  0.745-  53 1.96  92 2.10  82 2.16  49 2.49  76 2.53
  30  0.248  0.514  0.776-  90 2.06  92 2.28  43 2.28  35 2.38  47 2.40  93 2.43  50 2.43
  31  0.498  0.744  0.753-  47 2.07  58 2.10  51 2.27  91 2.27  48 2.32  93 2.33  84 2.41
  32  0.009  0.746  0.770-  52 2.07  43 2.16  90 2.33  95 2.37  85 2.42  40 2.47  41 2.48  88 2.51

  33  0.868  0.401  0.412-  27 2.32
  34  0.103  0.666  0.370-  26 1.97  27 2.09  28 2.53
  35  0.132  0.420  0.613-  27 2.07  30 2.38
  36  0.638  0.608  0.387-  22 1.96  18 2.30  21 2.52  10 2.56
  37  0.885  0.876  0.377-  19 2.37  22 2.48
  38  0.154  0.105  0.410-  20 2.04  19 2.05   8 2.44
  39  0.629  0.382  0.637-  25 1.90  21 2.39  24 2.43  12 2.44
  40  0.857  0.649  0.627-  25 2.38  32 2.47  22 2.54
  41  0.121  0.878  0.617-  28 2.00  19 2.22  32 2.48
  42  0.873  0.415  0.881-  14 2.21   2 2.31  25 2.37
  43  0.128  0.643  0.895-  15 2.05  32 2.16  14 2.21  30 2.28
  44  0.136  0.358  0.143-  16 1.98   5 2.42
  45  0.346  0.865  0.363-  28 2.11   8 2.17  18 2.37  11 2.48
  46  0.606  0.107  0.336-   3 2.08  11 2.39
  47  0.361  0.659  0.648-  31 2.07  28 2.35  30 2.40  21 2.43
  48  0.621  0.888  0.648-  13 2.05  11 2.31  31 2.32
  49  0.885  0.144  0.585-  12 2.01  19 2.23  29 2.49
  50  0.372  0.360  0.887-   5 1.90  24 2.12  30 2.43
  51  0.617  0.597  0.846-   6 1.99  25 2.15  31 2.27   7 2.45
  52  0.902  0.848  0.893-  32 2.07   4 2.29   7 2.43
  53  0.122  0.145  0.821-  29 1.96  23 2.23   5 2.43   4 2.48
  54  0.606  0.376  0.139-  10 2.24   6 2.27   2 2.43
  55  0.864  0.637  0.142-  10 1.99  26 2.28   7 2.31
  56  0.143  0.863  0.124-  26 2.05  15 2.06   8 2.18
  57  0.396  0.140  0.644-  24 2.04  20 2.29  23 2.37
  58  0.404  0.866  0.874-  31 2.10  23 2.38   1 2.39
  59  0.653  0.138  0.875-   2 2.27  13 2.30   1 2.39  24 2.53
  60  0.386  0.615  0.152-  18 2.34  15 2.57
  61  0.644  0.885  0.110-   3 2.11   7 2.37   1 2.41
  62  0.897  0.137  0.124-  16 2.09   4 2.39   3 2.52   2 2.56
  63  0.359  0.120  0.122-   8 2.18   1 2.33
  64  0.600  0.128  0.121-   1 2.02   3 2.30
  65  0.903  0.374  0.148-  16 2.17  10 2.19  14 2.45   2 2.50
  66  0.880  0.142  0.358-  16 2.34  12 2.44   3 2.51  19 2.53
  67  0.092  0.134  0.100-  16 1.90   4 2.07
  68  0.392  0.359  0.134-   9 2.11  17 2.29
  69  0.616  0.652  0.098-   7 1.92   6 2.05  18 2.46  10 2.51
  70  0.881  0.909  0.094-   4 2.19   3 2.40
  71  0.365  0.096  0.397-  20 2.02  11 2.23   8 2.37
  72  0.617  0.352  0.331-   9 2.08  10 2.55
  73  0.866  0.626  0.380-  22 2.33  27 2.39  10 2.54
  74  0.609  0.118  0.602-  12 1.99  11 2.25  13 2.39
  75  0.855  0.397  0.603-  25 2.09  12 2.49
  76  0.853  0.105  0.835-  13 1.91   4 2.40  29 2.53
  77  0.144  0.613  0.124-  26 2.14  15 2.14  14 2.25
  78  0.383  0.898  0.112-   8 2.20   1 2.24  15 2.49
  79  0.105  0.347  0.381-  16 2.18  27 2.29  20 2.52
  80  0.368  0.633  0.402-  21 2.27  18 2.32  28 2.42  17 2.43
  81  0.637  0.894  0.359-  22 2.09   3 2.10  11 2.12  18 2.29
  82  0.125  0.157  0.624-  29 2.16  20 2.25  19 2.40
  83  0.358  0.368  0.597-  20 2.08  21 2.12  24 2.52
  84  0.636  0.634  0.616-  22 2.18  25 2.21  21 2.34  31 2.41
  85  0.868  0.853  0.630-  13 2.37  32 2.42
  86  0.365  0.144  0.883-   5 2.06  23 2.13  24 2.21   1 2.35
  87  0.602  0.357  0.849-  24 1.89   6 2.37   2 2.41  25 2.44
  88  0.853  0.604  0.869-   7 2.21  25 2.33  14 2.45  32 2.51
  89  0.152  0.876  0.383-  28 1.97   8 2.26  19 2.39
  90  0.141  0.618  0.655-  30 2.06  32 2.33  27 2.41
  91  0.372  0.861  0.630-  28 2.01  31 2.27  23 2.44  11 2.46
  92  0.103  0.384  0.861-  29 2.10  14 2.20  30 2.28   5 2.28
  93  0.399  0.624  0.904-   6 2.14  31 2.33  15 2.41  30 2.43
  94  0.612  0.927  0.876-   1 1.99  13 2.24
  95  0.136  0.885  0.886-   4 2.19  15 2.32  23 2.32  32 2.37

 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The distance between some ions is very small. Please check the          |
|     nearest-neighbor list in the OUTCAR file.                               |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------


IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    1235.8458

  direct lattice vectors                    reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834

  position of ions in fractional coordinates (direct lattice)
     0.506845042  0.021356260  0.996679293
     0.753073509  0.279036360  0.996707763
     0.735896391  0.005793627  0.233858275
     0.006270278  0.016092281  0.972781765
     0.244466604  0.266691278  0.967959455
     0.539094859  0.512524715  0.992007911
     0.739102555  0.725508539  0.991100126
     0.251529576  0.992665916  0.237540129
     0.424999837  0.325000163  0.325000163
     0.756673573  0.502143259  0.209697263
     0.508438243  0.974764351  0.486072341
     0.732236431  0.222931251  0.510561380
     0.745112577  0.003646917  0.736018284
     0.013628645  0.506478889  0.999215260
     0.242155810  0.744427736  0.009866246
     0.027719552  0.236439354  0.229261862
     0.325000163  0.424999837  0.325000163
     0.509309452  0.741917690  0.278905420
     0.014517175  0.008484987  0.497628104
     0.272822398  0.228118120  0.493251205
     0.480692027  0.507899147  0.529498007
     0.713886751  0.752788583  0.469466413
     0.270748347  0.009205623  0.770289068
     0.484925442  0.259174012  0.761590872
     0.736455900  0.491690208  0.724420116
     0.029276077  0.744304555  0.220995551
     0.034060577  0.522152767  0.481760838
     0.245913410  0.787002654  0.512699717
     0.004083478  0.262099772  0.744990385
     0.247744957  0.513916088  0.776406302
     0.497900276  0.744181350  0.753425400
     0.009125890  0.746145987  0.769923124
     0.868233415  0.401308113  0.412232126
     0.102823903  0.665747177  0.369893622
     0.132369248  0.419573121  0.612586655
     0.637952143  0.608341878  0.386866097
     0.885305491  0.876168419  0.376708269
     0.153997915  0.104673050  0.410172371
     0.628889147  0.381563522  0.636959784
     0.857473649  0.649299633  0.626789754
     0.121264318  0.878148499  0.617248099
     0.872733314  0.414506084  0.880624894
     0.127863804  0.642713880  0.895239865
     0.136024096  0.357845006  0.142999391
     0.346122653  0.864997285  0.362977191
     0.605851649  0.106636237  0.335767556
     0.360837369  0.658718706  0.648223342
     0.620583375  0.888389662  0.648368071
     0.884575304  0.144341701  0.585276131
     0.371603163  0.359979803  0.887451784
     0.617447796  0.596895751  0.846262837
     0.901810143  0.847991312  0.893039852
     0.122243963  0.145274383  0.820925883
     0.606095135  0.376344323  0.138727255
     0.864067492  0.636740782  0.142092772
     0.142965911  0.863488928  0.123785970
     0.395606118  0.139668723  0.643613250
     0.404303461  0.865856336  0.874397052
     0.652522072  0.138151305  0.875319728
     0.385668933  0.615141211  0.151563388
     0.643563196  0.884669566  0.110122404
     0.896963098  0.137342123  0.123826301
     0.359132391  0.119945024  0.122044271
     0.600200057  0.127662828  0.120678523
     0.902604730  0.373571408  0.148342039
     0.879839319  0.141685166  0.357892927
     0.092102473  0.133740454  0.099645797
     0.391645147  0.358573031  0.133781966
     0.616313887  0.651876359  0.097674016
     0.881261762  0.908813461  0.093911843
     0.364684297  0.095717371  0.396539958
     0.616912347  0.352269967  0.330722529
     0.865963219  0.626391171  0.379563565
     0.609109364  0.117979847  0.601657441
     0.855205632  0.397035945  0.603184835
     0.853093474  0.104651564  0.835467770
     0.143769786  0.613250053  0.123726278
     0.382744126  0.898428514  0.111655051
     0.104542499  0.347061524  0.381468887
     0.368223644  0.633252145  0.402175563
     0.636711369  0.893638883  0.359151997
     0.124994937  0.156785916  0.623739127
     0.358079665  0.367875231  0.596788397
     0.636350003  0.634466748  0.615509602
     0.867535041  0.853037259  0.630051668
     0.364982735  0.143573781  0.882586435
     0.602403118  0.356918227  0.849103097
     0.852613683  0.603647813  0.869463101
     0.152217088  0.876254197  0.382732616
     0.140899605  0.617607106  0.655171071
     0.371578525  0.861182648  0.630016758
     0.103186959  0.383856968  0.861173972
     0.399116967  0.623691047  0.904040607
     0.611742880  0.926634835  0.876463929
     0.135659864  0.885180199  0.885641900

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95

----------------------------------------------------------------------------------------



 KPOINTS: Gamma-only KPOINTS from ShakeNBreak     

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.093184834  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.093184834  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.093184834     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.093184834  0.093184834  0.093184834

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    464
   number of dos      NEDOS =   2000   number of ions     NIONS =     95
   non local maximal  LDIM  =      8   non local SUM 2l+1 LMDIM =     32
   total plane-waves  NPLWV = 592704
   max r-space proj   IRMAX =   7332   max aug-charges    IRDMAX=  25476
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   84
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  168
   support grid    NGXF=   168 NGYF=  168 NGZF=  168
   ions per type =              32  63
   NGX,Y,Z   is equivalent  to a cutoff of  13.01, 13.01, 13.01 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.03, 26.03, 26.03 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  -60.0% N(Distort)=2 ~[0.4,0.4,0.4]      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.  20.52 20.52 20.52*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =     40;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00100  -0.00100
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.263E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 140.12 16.00
  Ionic Valenz
   ZVAL   =  12.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     762.0000    total number of electrons
   NUPDOWN=       0.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      1    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.54E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      13.01        87.79
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.393387  2.633119 26.416079  1.941527
  Thomas-Fermi vector in A             =   2.517038

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     14    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=fast      Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   FOCKCORR=     1    mode to apply convergence corrections
   LFOCKACE=     T    use Adeptively-Compressed-Exchange operator
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.2500 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.7500 LDA exchange part
   AGGAX   =    0.7500 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    1.0000 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


--------------------------------------------------------------------------------------------------------


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 Kerker-like  mixing scheme
 using additional bands           83
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834



 k-points in units of 2pi/SCALE and weight: Gamma-only KPOINTS from ShakeNBreak     
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: Gamma-only KPOINTS from ShakeNBreak     
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.50684504  0.02135626  0.99667929
   0.75307351  0.27903636  0.99670776
   0.73589639  0.00579363  0.23385828
   0.00627028  0.01609228  0.97278177
   0.24446660  0.26669128  0.96795946
   0.53909486  0.51252472  0.99200791
   0.73910256  0.72550854  0.99110013
   0.25152958  0.99266592  0.23754013
   0.42499984  0.32500016  0.32500016
   0.75667357  0.50214326  0.20969726
   0.50843824  0.97476435  0.48607234
   0.73223643  0.22293125  0.51056138
   0.74511258  0.00364692  0.73601828
   0.01362865  0.50647889  0.99921526
   0.24215581  0.74442774  0.00986625
   0.02771955  0.23643935  0.22926186
   0.32500016  0.42499984  0.32500016
   0.50930945  0.74191769  0.27890542
   0.01451718  0.00848499  0.49762810
   0.27282240  0.22811812  0.49325120
   0.48069203  0.50789915  0.52949801
   0.71388675  0.75278858  0.46946641
   0.27074835  0.00920562  0.77028907
   0.48492544  0.25917401  0.76159087
   0.73645590  0.49169021  0.72442012
   0.02927608  0.74430456  0.22099555
   0.03406058  0.52215277  0.48176084
   0.24591341  0.78700265  0.51269972
   0.00408348  0.26209977  0.74499038
   0.24774496  0.51391609  0.77640630
   0.49790028  0.74418135  0.75342540
   0.00912589  0.74614599  0.76992312
   0.86823341  0.40130811  0.41223213
   0.10282390  0.66574718  0.36989362
   0.13236925  0.41957312  0.61258666
   0.63795214  0.60834188  0.38686610
   0.88530549  0.87616842  0.37670827
   0.15399791  0.10467305  0.41017237
   0.62888915  0.38156352  0.63695978
   0.85747365  0.64929963  0.62678975
   0.12126432  0.87814850  0.61724810
   0.87273331  0.41450608  0.88062489
   0.12786380  0.64271388  0.89523987
   0.13602410  0.35784501  0.14299939
   0.34612265  0.86499729  0.36297719
   0.60585165  0.10663624  0.33576756
   0.36083737  0.65871871  0.64822334
   0.62058338  0.88838966  0.64836807
   0.88457530  0.14434170  0.58527613
   0.37160316  0.35997980  0.88745178
   0.61744780  0.59689575  0.84626284
   0.90181014  0.84799131  0.89303985
   0.12224396  0.14527438  0.82092588
   0.60609513  0.37634432  0.13872726
   0.86406749  0.63674078  0.14209277
   0.14296591  0.86348893  0.12378597
   0.39560612  0.13966872  0.64361325
   0.40430346  0.86585634  0.87439705
   0.65252207  0.13815130  0.87531973
   0.38566893  0.61514121  0.15156339
   0.64356320  0.88466957  0.11012240
   0.89696310  0.13734212  0.12382630
   0.35913239  0.11994502  0.12204427
   0.60020006  0.12766283  0.12067852
   0.90260473  0.37357141  0.14834204
   0.87983932  0.14168517  0.35789293
   0.09210247  0.13374045  0.09964580
   0.39164515  0.35857303  0.13378197
   0.61631389  0.65187636  0.09767402
   0.88126176  0.90881346  0.09391184
   0.36468430  0.09571737  0.39653996
   0.61691235  0.35226997  0.33072253
   0.86596322  0.62639117  0.37956356
   0.60910936  0.11797985  0.60165744
   0.85520563  0.39703594  0.60318484
   0.85309347  0.10465156  0.83546777
   0.14376979  0.61325005  0.12372628
   0.38274413  0.89842851  0.11165505
   0.10454250  0.34706152  0.38146889
   0.36822364  0.63325215  0.40217556
   0.63671137  0.89363888  0.35915200
   0.12499494  0.15678592  0.62373913
   0.35807966  0.36787523  0.59678840
   0.63635000  0.63446675  0.61550960
   0.86753504  0.85303726  0.63005167
   0.36498274  0.14357378  0.88258644
   0.60240312  0.35691823  0.84910310
   0.85261368  0.60364781  0.86946310
   0.15221709  0.87625420  0.38273262
   0.14089961  0.61760711  0.65517107
   0.37157852  0.86118265  0.63001676
   0.10318696  0.38385697  0.86117397
   0.39911697  0.62369105  0.90404061
   0.61174288  0.92663484  0.87646393
   0.13565986  0.88518020  0.88564190

 position of ions in cartesian coordinates  (Angst):
   5.43913661  0.22918172 10.69572430
   8.08150293  2.99443963 10.69602981
   7.89716910  0.06217350  2.50961734
   0.06728861  0.17269206 10.43927133
   2.62345913  2.86196011 10.38752138
   5.78522101  5.50008723 10.64559402
   7.93157560  7.78569331 10.63585225
   2.69925443 10.65265530  2.54912864
   4.56082625  3.48769375  3.48769375
   8.12013652  5.38868008  2.25033682
   5.45623383 10.46054717  5.21621728
   7.85789274  2.39235551  5.47901797
   7.99607130  0.03913638  7.89847717
   0.14625390  5.43520729 10.72293867
   2.59866118  7.98872203  0.10587824
   0.29746850  2.53731583  2.46029157
   3.48769375  4.56082625  3.48769375
   5.46558308  7.96178582  2.99303447
   0.15578903  0.09105545  5.34022633
   2.92775537  2.44801767  5.29325625
   5.15847919  5.45044859  5.68223373
   7.66097572  8.07844529  5.03801308
   2.90549798  0.09878886  8.26624929
   5.20390949  2.78128963  8.17290582
   7.90317338  5.27650463  7.77401305
   0.31417212  7.98740013  2.37158282
   0.36551632  5.60340932  5.16994899
   2.63898533  8.44560880  5.50196524
   0.04382127  2.81268701  7.99476002
   2.65864032  5.51501855  8.33189553
   5.34314711  7.98607797  8.08527920
   0.09793321  8.00716120  8.26232221
   9.31732534  4.30658183  4.42381134
   1.10344032  7.14437263  3.96946161
   1.42050206  4.50259021  6.57388793
   6.84609411  6.52833569  4.15159936
   9.50053194  9.40247873  4.04259205
   1.65260706  1.12328419  4.40170738
   6.74883583  4.09469552  6.83544474
   9.20185842  6.96786811  6.72630649
   1.30133106  9.42372768  6.62391155
   9.36561538  4.44821401  9.45030276
   1.37215251  6.89719403  9.60714128
   1.45972354  3.84016358  1.53457795
   3.71436680  9.28259727  3.89523891
   6.50161215  1.14435185  3.60324252
   3.87227570  7.06894757  6.95631804
   6.65970361  9.53362928  6.95787118
   9.49269604  1.54898276  6.28080886
   3.98780732  3.86307286  9.52356458
   6.62605458  6.40550318  9.08155116
   9.67764929  9.10010005  9.58353215
   1.31184397  1.55899170  8.80965118
   6.50422508  4.03868641  1.48873212
   9.27261932  6.83309456  1.52484868
   1.53421866  9.26641055  1.32839181
   4.24539167  1.49883535  6.90684548
   4.33872599  9.29181605  9.38346955
   7.00244926  1.48255139  9.39337112
   4.13875217  6.60130179  1.62648128
   6.90630834  9.49370760  1.18176316
   9.62563391  1.47386777  1.32882461
   3.85397898  1.28717323  1.30970100
   6.44096288  1.36999577  1.29504468
   9.68617630  4.00892926  1.59191182
   9.44187247  1.52047452  3.84067784
   0.98838479  1.43521696  1.06933492
   4.20288507  3.84797628  1.43566244
   6.61388619  6.99551988  1.04817503
   9.45713722  9.75280443  1.00780180
   3.91355848  1.02717756  4.25541304
   6.62030849  3.78033583  3.54910251
   9.29296305  6.72202915  4.07323325
   6.53657186  1.26608421  6.45660259
   9.17751951  4.26073566  6.47299362
   9.15485318  1.12305361  8.96570540
   1.54284533  6.58100709  1.32775123
   4.10736500  9.64135982  1.19821055
   1.12188319  3.72444215  4.09367996
   3.95154048  6.79565674  4.31589075
   6.83277892  9.58996057  3.85418938
   1.34136567  1.68252610  6.69356912
   3.84268179  3.94780154  6.40435113
   6.82890097  6.80869109  6.60525512
   9.30983083  9.15424992  6.76131126
   3.91676113  1.54074193  9.47135277
   6.46460472  3.83021798  9.11203101
   9.14970437  6.47796200  9.33052155
   1.63349637  9.40339924  4.10724149
   1.51204439  6.62776419  7.03087662
   3.98754292  9.24166102  6.76093663
   1.10733640  4.11930731  9.24156792
   4.28306785  6.69305316  9.70158521
   6.56483308  9.94405200  9.40564995
   1.45581484  9.49918738  9.50414206



--------------------------------------------------------------------------------------------------------


 use parallel FFT for orbitals z direction half grid
 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   18129

 maximum and minimum number of plane-waves per node :      1139     1127

 maximum number of plane-waves:     18129
 maximum index in each direction: 
   IXMAX=   20   IYMAX=   20   IZMAX=   20
   IXMIN=  -20   IYMIN=  -20   IZMIN=    0


 real space projection operators:
  total allocation   :      64592.56 KBytes
  max/ min on nodes  :       4828.69       3656.00


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 42; NGY = 42; NGZ = 42

 use parallel FFT for orbitals z direction half grid

 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.554 (default was   1.151)
       energy cutoff for augmentation   2200.0
 for species   2 augmentation radius   0.974 (default was   0.722)
       energy cutoff for augmentation   2200.0

 real space projection operators:
  total allocation   :       6917.28 KBytes
  max/ min on nodes  :        522.96        333.11

 Maximum index for augmentation-charges in exchange          117
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    50095. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6384. kBytes
   fftplans  :       2850. kBytes
   grid      :       7961. kBytes
   one-center:        294. kBytes
   HF        :        409. kBytes
   wavefun   :       2197. kBytes

     INWAV:  cpu time      0.0001: real time      0.0002
 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     762.0000000 magnetization       0.0000000
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator          835
 Maximum index for augmentation-charges         1022 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.165
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0087: real time      0.0087


--------------------------------------- Ionic step        1  -------------------------------------------




--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1150: real time      0.1154
    SETDIJ:  cpu time      1.3179: real time      1.3184
     EDDAV:  cpu time      2.9143: real time      2.9180
       DOS:  cpu time      0.0054: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      4.3526: real time      4.3579

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.3039972E+05  (-0.3315482E+05)
 number of electron     762.0000000 magnetization       0.0000000
 augmentation part      762.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -10726.66442978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1961.17614281
  PAW double counting   =     49059.49906516   -93112.93294000
  entropy T*S    EENTRO =        -0.00044989
  eigenvalues    EBANDS =     11025.69348248
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -30399.71673294 eV

  energy without entropy =   -30399.71628305  energy(sigma->0) =   -30399.71650799
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time      2.9928: real time      3.0097
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9941: real time      3.0111

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.1004701E+05  (-0.9309888E+04)
 number of electron     762.0000000 magnetization       0.0000000
 augmentation part      762.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -10726.66442978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1961.17614281
  PAW double counting   =     49059.49906516   -93112.93294000
  entropy T*S    EENTRO =        -0.03688024
  eigenvalues    EBANDS =       978.71679950
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -40446.72984627 eV

  energy without entropy =   -40446.69296603  energy(sigma->0) =   -40446.71140615
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time      3.1539: real time      3.1693
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1554: real time      3.1707

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.4052601E+04  (-0.3631213E+04)
 number of electron     762.0000000 magnetization       0.0000000
 augmentation part      762.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -10726.66442978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1961.17614281
  PAW double counting   =     49059.49906516   -93112.93294000
  entropy T*S    EENTRO =        -0.24493830
  eigenvalues    EBANDS =     -3073.67638648
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -44499.33109031 eV

  energy without entropy =   -44499.08615201  energy(sigma->0) =   -44499.20862116
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time      3.5337: real time      3.5354
       DOS:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      3.5376: real time      3.5393

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1663632E+04  (-0.1590577E+04)
 number of electron     762.0000000 magnetization       0.0000000
 augmentation part      762.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -10726.66442978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1961.17614281
  PAW double counting   =     49059.49906516   -93112.93294000
  entropy T*S    EENTRO =        -0.38049475
  eigenvalues    EBANDS =     -4737.17284779
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -46162.96310807 eV

  energy without entropy =   -46162.58261332  energy(sigma->0) =   -46162.77286070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2926
    SETDIJ:  cpu time      3.6393: real time      3.6405
     EDDAV:  cpu time     29.7248: real time     29.7439
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0907: real time      0.0918
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     33.7359: real time     33.7710

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.4561064E+05  (-0.6194086E+03)
 number of electron     761.9999998 magnetization      -0.0000001
 augmentation part       16.6441602 magnetization       0.4191620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -10726.66442978
  -exchange      EXHF   =      1768.53825713
  -V(xc)+E(xc)   XCENC  =      1482.80120513
  PAW double counting   =     49483.43986790   -48958.02010324
  entropy T*S    EENTRO =        -0.04599144
  eigenvalues    EBANDS =     -4995.88434190
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -552.32313994 eV

  energy without entropy =     -552.27714849  energy(sigma->0) =     -552.30014421
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2919
    SETDIJ:  cpu time      3.7783: real time      3.7801
     EDDAV:  cpu time     27.2683: real time     27.2867
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0802: real time      0.0802
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4082: real time     31.4415

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.8645280E+03  (-0.1791329E+04)
 number of electron     761.9999999 magnetization      -0.0000001
 augmentation part       25.5100536 magnetization       0.9748483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11509.78701773
  -exchange      EXHF   =      2016.67879961
  -V(xc)+E(xc)   XCENC  =      1503.59764882
  PAW double counting   =     58756.35059916   -58342.67318287
  entropy T*S    EENTRO =        -0.09799396
  eigenvalues    EBANDS =     -5234.43236686
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1416.85111754 eV

  energy without entropy =    -1416.75312359  energy(sigma->0) =    -1416.80212056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2945
    SETDIJ:  cpu time      3.8359: real time      3.8375
     EDDAV:  cpu time     28.0468: real time     28.0672
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2411: real time     32.2797

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.5355369E+03  (-0.3324674E+03)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part       -1.7562056 magnetization       0.2170260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11536.34105538
  -exchange      EXHF   =      1995.47948223
  -V(xc)+E(xc)   XCENC  =      1515.16966443
  PAW double counting   =     61048.30067687   -60625.12557637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4672.30976611
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -881.31417806 eV

  energy without entropy =     -881.31417806  energy(sigma->0) =     -881.31417806
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2960
    SETDIJ:  cpu time      3.8179: real time      3.8198
     EDDAV:  cpu time     27.6929: real time     27.7118
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0782: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8705: real time     31.9087

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) :-0.2471812E+02  (-0.2534462E+03)
 number of electron     761.9999997 magnetization      -0.0000002
 augmentation part       12.4803690 magnetization       0.0762246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11634.45284585
  -exchange      EXHF   =      2104.58818872
  -V(xc)+E(xc)   XCENC  =      1538.71256404
  PAW double counting   =     63332.97219340   -62842.95828787
  entropy T*S    EENTRO =        -0.02395203
  eigenvalues    EBANDS =     -4798.38255531
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -906.03229863 eV

  energy without entropy =     -906.00834661  energy(sigma->0) =     -906.02032262
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2945
    SETDIJ:  cpu time      3.7681: real time      3.7698
     EDDAV:  cpu time     26.9010: real time     26.9194
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0443: real time     31.0646

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.4050605E+03  (-0.1611755E+04)
 number of electron     762.0000000 magnetization      -0.0000001
 augmentation part       31.1059766 magnetization      -0.3453787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11987.48278351
  -exchange      EXHF   =      2035.74381840
  -V(xc)+E(xc)   XCENC  =      1540.36309130
  PAW double counting   =     67774.32626750   -67414.55678850
  entropy T*S    EENTRO =        -0.09261705
  eigenvalues    EBANDS =     -4652.90621332
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1311.09282889 eV

  energy without entropy =    -1311.00021185  energy(sigma->0) =    -1311.04652037
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2953
    SETDIJ:  cpu time      3.8300: real time      3.8319
     EDDAV:  cpu time     27.2947: real time     27.3116
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4835: real time     31.5184

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.3332390E+03  (-0.7489609E+03)
 number of electron     762.0000000 magnetization       0.0000001
 augmentation part       11.9387774 magnetization       0.3749304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11877.80151772
  -exchange      EXHF   =      1964.98148849
  -V(xc)+E(xc)   XCENC  =      1526.17107052
  PAW double counting   =     66687.29631267   -66347.90334877
  entropy T*S    EENTRO =        -0.02293717
  eigenvalues    EBANDS =     -4324.08732243
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -977.85385813 eV

  energy without entropy =     -977.83092096  energy(sigma->0) =     -977.84238954
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2947
    SETDIJ:  cpu time      3.8229: real time      3.8247
     EDDAV:  cpu time     27.4626: real time     27.4825
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6588: real time     31.6807

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1551060E+02  (-0.5849173E+03)
 number of electron     761.9999999 magnetization      -0.0000003
 augmentation part        7.4785683 magnetization      -0.4454330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11685.74549323
  -exchange      EXHF   =      2002.37768718
  -V(xc)+E(xc)   XCENC  =      1524.86982497
  PAW double counting   =     68210.10521953   -67826.60869950
  entropy T*S    EENTRO =        -0.00867289
  eigenvalues    EBANDS =     -4611.86671621
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -993.36445387 eV

  energy without entropy =     -993.35578098  energy(sigma->0) =     -993.36011743
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2959
    SETDIJ:  cpu time      3.8173: real time      3.8192
     EDDAV:  cpu time     26.5168: real time     26.5338
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0773: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7095: real time     30.7292

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.4198361E+02  (-0.6052812E+03)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part        7.7157065 magnetization      -0.9755975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11839.04635674
  -exchange      EXHF   =      2045.11803686
  -V(xc)+E(xc)   XCENC  =      1534.85894752
  PAW double counting   =     70519.37158430   -70148.52608617
  entropy T*S    EENTRO =        -0.07609343
  eigenvalues    EBANDS =     -4540.56049476
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1035.34806615 eV

  energy without entropy =    -1035.27197272  energy(sigma->0) =    -1035.31001943
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2963
    SETDIJ:  cpu time      3.8273: real time      3.8293
     EDDAV:  cpu time     28.0516: real time     28.0719
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2371: real time     32.2765

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1483467E+03  (-0.2224036E+03)
 number of electron     762.0000000 magnetization      -0.0000001
 augmentation part       -2.5755658 magnetization      -0.9101805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11765.80932171
  -exchange      EXHF   =      2038.31826248
  -V(xc)+E(xc)   XCENC  =      1538.44698433
  PAW double counting   =     68626.30507462   -68194.12802446
  entropy T*S    EENTRO =        -0.03041978
  eigenvalues    EBANDS =     -4523.61633026
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -887.00137850 eV

  energy without entropy =     -886.97095872  energy(sigma->0) =     -886.98616861
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2961
    SETDIJ:  cpu time      3.7948: real time      3.7967
     EDDAV:  cpu time     26.9570: real time     26.9751
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1128: real time     31.1486

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.1406917E+01  (-0.7471454E+02)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part       -1.7223477 magnetization      -1.0576743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11706.32741455
  -exchange      EXHF   =      2054.52450878
  -V(xc)+E(xc)   XCENC  =      1541.00713573
  PAW double counting   =     68967.50381967   -68487.19536850
  entropy T*S    EENTRO =        -0.02641832
  eigenvalues    EBANDS =     -4651.40695468
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -888.40829558 eV

  energy without entropy =     -888.38187726  energy(sigma->0) =     -888.39508642
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2970
    SETDIJ:  cpu time      3.8235: real time      3.8254
     EDDAV:  cpu time     26.9610: real time     26.9782
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1471: real time     31.1805

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.4723145E+01  (-0.6634278E+02)
 number of electron     762.0000000 magnetization      -0.0000001
 augmentation part       -5.2110030 magnetization      -1.0090032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11739.39948689
  -exchange      EXHF   =      2053.13390120
  -V(xc)+E(xc)   XCENC  =      1541.30996574
  PAW double counting   =     69128.01575388   -68638.29344900
  entropy T*S    EENTRO =        -0.03369844
  eigenvalues    EBANDS =     -4631.37682357
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -893.13144080 eV

  energy without entropy =     -893.09774236  energy(sigma->0) =     -893.11459158
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2958
    SETDIJ:  cpu time      3.6934: real time      3.6956
     EDDAV:  cpu time     28.5969: real time     28.6179
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.6660: real time     32.6892

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.7924189E+00  (-0.3042878E+02)
 number of electron     761.9999998 magnetization      -0.0000000
 augmentation part       -4.7071081 magnetization      -0.1916188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11682.71735489
  -exchange      EXHF   =      2058.74747675
  -V(xc)+E(xc)   XCENC  =      1541.32820488
  PAW double counting   =     68275.95888011   -67757.05433587
  entropy T*S    EENTRO =        -0.00404704
  eigenvalues    EBANDS =     -4723.69507988
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -893.92385965 eV

  energy without entropy =     -893.91981262  energy(sigma->0) =     -893.92183613
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2952
    SETDIJ:  cpu time      3.8056: real time      3.8076
     EDDAV:  cpu time     27.1810: real time     27.2009
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3495: real time     31.3857

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3095885E+01  (-0.3786652E+02)
 number of electron     761.9999999 magnetization      -0.0000002
 augmentation part       -4.7501057 magnetization      -1.3372828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11696.99327481
  -exchange      EXHF   =      2047.50253248
  -V(xc)+E(xc)   XCENC  =      1537.85724537
  PAW double counting   =     68811.23932025   -68289.32894120
  entropy T*S    EENTRO =        -0.07620134
  eigenvalues    EBANDS =     -4700.73282119
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -897.01974416 eV

  energy without entropy =     -896.94354283  energy(sigma->0) =     -896.98164349
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2961
    SETDIJ:  cpu time      3.7017: real time      3.7030
     EDDAV:  cpu time     27.8350: real time     27.8553
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0758: real time      0.0758
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8957: real time     31.9325

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.3632282E+02  (-0.1046564E+03)
 number of electron     761.9999997 magnetization      -0.0000001
 augmentation part       -6.6755500 magnetization      -0.1892571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11649.53506620
  -exchange      EXHF   =      2053.23663629
  -V(xc)+E(xc)   XCENC  =      1538.94725038
  PAW double counting   =     67836.03546952   -67306.05971449
  entropy T*S    EENTRO =        -0.00439130
  eigenvalues    EBANDS =     -4799.47514412
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -933.34256363 eV

  energy without entropy =     -933.33817233  energy(sigma->0) =     -933.34036798
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2956
    SETDIJ:  cpu time      3.8140: real time      3.8160
     EDDAV:  cpu time     26.9097: real time     26.9280
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0846: real time     31.1211

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1424519E+02  (-0.5123295E+02)
 number of electron     761.9999998 magnetization       0.0000000
 augmentation part       -6.7075109 magnetization      -0.1942299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11726.87956864
  -exchange      EXHF   =      2068.20886386
  -V(xc)+E(xc)   XCENC  =      1539.40170223
  PAW double counting   =     68549.78833724   -68013.38488588
  entropy T*S    EENTRO =        -0.04163927
  eigenvalues    EBANDS =     -4729.70258185
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -919.09737603 eV

  energy without entropy =     -919.05573677  energy(sigma->0) =     -919.07655640
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2931
    SETDIJ:  cpu time      3.7046: real time      3.7058
     EDDAV:  cpu time     28.1305: real time     28.1509
       DOS:  cpu time      0.0017: real time      0.0016
    CHARGE:  cpu time      0.0758: real time      0.0763
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1952: real time     32.2286

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) : 0.5866173E+01  (-0.4702894E+02)
 number of electron     761.9999998 magnetization       0.0000000
 augmentation part       -7.7465793 magnetization       0.1413566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11708.80095666
  -exchange      EXHF   =      2068.18474984
  -V(xc)+E(xc)   XCENC  =      1541.04545905
  PAW double counting   =     67556.53104526   -67008.32094025
  entropy T*S    EENTRO =        -0.01812393
  eigenvalues    EBANDS =     -4755.36483218
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -913.23120260 eV

  energy without entropy =     -913.21307866  energy(sigma->0) =     -913.22214063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2958
    SETDIJ:  cpu time      3.7964: real time      3.7981
     EDDAV:  cpu time     27.0401: real time     27.0597
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0907: real time      0.0907
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2253: real time     31.2468

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.3777519E+01  (-0.3728239E+02)
 number of electron     761.9999999 magnetization      -0.0000001
 augmentation part       -7.3464681 magnetization      -0.8374251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11733.15485565
  -exchange      EXHF   =      2057.21678907
  -V(xc)+E(xc)   XCENC  =      1538.83856718
  PAW double counting   =     68487.22198844   -67938.89635727
  entropy T*S    EENTRO =        -0.01792191
  eigenvalues    EBANDS =     -4714.17428977
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -909.45368364 eV

  energy without entropy =     -909.43576172  energy(sigma->0) =     -909.44472268
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2955
    SETDIJ:  cpu time      3.7116: real time      3.7134
     EDDAV:  cpu time     26.8987: real time     26.9173
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.9692: real time     31.0057

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.1341629E+02  (-0.7295904E+02)
 number of electron     761.9999996 magnetization      -0.0000002
 augmentation part       -8.4223241 magnetization      -0.5539738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11688.15778052
  -exchange      EXHF   =      2063.82250767
  -V(xc)+E(xc)   XCENC  =      1539.53682242
  PAW double counting   =     67663.06096521   -67111.30713026
  entropy T*S    EENTRO =        -0.04135035
  eigenvalues    EBANDS =     -4783.29640439
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -922.86997394 eV

  energy without entropy =     -922.82862360  energy(sigma->0) =     -922.84929877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2961
    SETDIJ:  cpu time      3.8131: real time      3.8148
     EDDAV:  cpu time     27.0826: real time     27.1014
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2726: real time     31.2933

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.5593695E+01  (-0.2983334E+02)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part       -7.3779776 magnetization      -0.5331121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11736.85698308
  -exchange      EXHF   =      2064.12791041
  -V(xc)+E(xc)   XCENC  =      1538.62016732
  PAW double counting   =     68599.62465045   -68047.75189033
  entropy T*S    EENTRO =        -0.05686668
  eigenvalues    EBANDS =     -4728.49566320
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -917.27627883 eV

  energy without entropy =     -917.21941214  energy(sigma->0) =     -917.24784549
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2960
    SETDIJ:  cpu time      3.7148: real time      3.7167
     EDDAV:  cpu time     27.9161: real time     27.9354
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9892: real time     32.0267

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.4525898E+01  (-0.3037186E+02)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part       -9.0317782 magnetization      -0.0408569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11693.20435022
  -exchange      EXHF   =      2060.50497339
  -V(xc)+E(xc)   XCENC  =      1538.69494737
  PAW double counting   =     67672.22386366   -67114.87930765
  entropy T*S    EENTRO =        -0.00188261
  eigenvalues    EBANDS =     -4769.60102131
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -912.75038109 eV

  energy without entropy =     -912.74849848  energy(sigma->0) =     -912.74943978
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2965
    SETDIJ:  cpu time      3.8046: real time      3.8064
     EDDAV:  cpu time     26.8846: real time     26.9028
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0494: real time     31.0849

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.7229053E+01  (-0.7397785E+02)
 number of electron     761.9999999 magnetization       0.0000002
 augmentation part       -7.2550026 magnetization       0.0805408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11742.56005816
  -exchange      EXHF   =      2066.64252505
  -V(xc)+E(xc)   XCENC  =      1538.39303550
  PAW double counting   =     68629.10177594   -68072.17375271
  entropy T*S    EENTRO =        -0.04139588
  eigenvalues    EBANDS =     -4732.85396054
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -919.97943452 eV

  energy without entropy =     -919.93803864  energy(sigma->0) =     -919.95873658
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2968
    SETDIJ:  cpu time      3.7016: real time      3.7037
     EDDAV:  cpu time     27.1668: real time     27.1868
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.2279: real time     31.2667

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5192148E+01  (-0.5614568E+02)
 number of electron     761.9999997 magnetization      -0.0000000
 augmentation part       -7.8641322 magnetization      -0.2812250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11705.90969607
  -exchange      EXHF   =      2065.17315637
  -V(xc)+E(xc)   XCENC  =      1542.39720935
  PAW double counting   =     67696.30042022   -67140.05910016
  entropy T*S    EENTRO =        -0.00022186
  eigenvalues    EBANDS =     -4766.20145095
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -914.78728681 eV

  energy without entropy =     -914.78706496  energy(sigma->0) =     -914.78717588
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2937: real time      0.2944
    SETDIJ:  cpu time      3.8330: real time      3.8348
     EDDAV:  cpu time     26.7677: real time     26.7847
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1026: real time      0.1026
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     30.9999: real time     31.0193

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.1940392E+01  (-0.5253311E+02)
 number of electron     761.9999998 magnetization       0.0000002
 augmentation part       -7.8870659 magnetization      -0.2551830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11752.20749336
  -exchange      EXHF   =      2060.01995352
  -V(xc)+E(xc)   XCENC  =      1538.43658514
  PAW double counting   =     68568.95689481   -68017.09869161
  entropy T*S    EENTRO =        -0.02824229
  eigenvalues    EBANDS =     -4708.31908109
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -916.72767860 eV

  energy without entropy =     -916.69943631  energy(sigma->0) =     -916.71355746
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.3368: real time      0.3376
    SETDIJ:  cpu time      3.6943: real time      3.6956
     EDDAV:  cpu time     27.0637: real time     27.0848
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1732: real time     31.1965

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.5922229E+01  (-0.5716370E+02)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part       -8.7271769 magnetization       0.0044878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11703.95003077
  -exchange      EXHF   =      2062.11595822
  -V(xc)+E(xc)   XCENC  =      1538.18389928
  PAW double counting   =     67702.33972797   -67145.75806063
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =     -4769.09379833
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -922.64990803 eV

  energy without entropy =     -922.64990799  energy(sigma->0) =     -922.64990801
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2835: real time      0.2969
    SETDIJ:  cpu time      3.8115: real time      3.8134
     EDDAV:  cpu time     26.8797: real time     26.8984
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0547: real time     31.0887

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.7228122E+01  (-0.9028348E+02)
 number of electron     762.0000000 magnetization       0.0000001
 augmentation part       -6.8031602 magnetization      -0.4943470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11759.95988619
  -exchange      EXHF   =      2067.77113272
  -V(xc)+E(xc)   XCENC  =      1538.25389171
  PAW double counting   =     68595.06332385   -68041.61996065
  entropy T*S    EENTRO =        -0.00102149
  eigenvalues    EBANDS =     -4722.89790602
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -929.87802980 eV

  energy without entropy =     -929.87700830  energy(sigma->0) =     -929.87751905
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2960
    SETDIJ:  cpu time      3.8106: real time      3.8124
     EDDAV:  cpu time     26.9255: real time     26.9458
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0961: real time     31.1337

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.6237311E+01  (-0.1563270E+03)
 number of electron     761.9999999 magnetization       0.0000002
 augmentation part       -6.9873644 magnetization      -0.2871994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11714.98923038
  -exchange      EXHF   =      2061.44503485
  -V(xc)+E(xc)   XCENC  =      1538.55186677
  PAW double counting   =     67851.73389188   -67302.70034419
  entropy T*S    EENTRO =        -0.02184637
  eigenvalues    EBANDS =     -4763.64710967
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -936.11534083 eV

  energy without entropy =     -936.09349446  energy(sigma->0) =     -936.10441764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2956
    SETDIJ:  cpu time      3.8405: real time      3.8423
     EDDAV:  cpu time     26.7453: real time     26.7643
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9483: real time     30.9828

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.2383140E+01  (-0.1005440E+03)
 number of electron     761.9999999 magnetization       0.0000002
 augmentation part       -7.7726829 magnetization      -0.0942538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11765.75547063
  -exchange      EXHF   =      2056.06606214
  -V(xc)+E(xc)   XCENC  =      1536.99528793
  PAW double counting   =     68818.30908370   -68274.66815774
  entropy T*S    EENTRO =        -0.05844037
  eigenvalues    EBANDS =     -4702.89924259
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -938.49848128 eV

  energy without entropy =     -938.44004091  energy(sigma->0) =     -938.46926109
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2950
    SETDIJ:  cpu time      3.7151: real time      3.7168
     EDDAV:  cpu time     27.7157: real time     27.7363
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.7886: real time     31.8276

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.1858728E+02  (-0.5298704E+02)
 number of electron     762.0000000 magnetization       0.0000001
 augmentation part       -7.9491431 magnetization       0.0630494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11706.14350382
  -exchange      EXHF   =      2060.40929826
  -V(xc)+E(xc)   XCENC  =      1538.88952647
  PAW double counting   =     67902.35278245   -67348.80292773
  entropy T*S    EENTRO =        -0.00155103
  eigenvalues    EBANDS =     -4760.12722657
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -919.91120569 eV

  energy without entropy =     -919.90965466  energy(sigma->0) =     -919.91043018
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.8506: real time      3.8525
     EDDAV:  cpu time     26.5717: real time     26.5901
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0782: real time      0.0791
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.7984: real time     30.8197

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.4265800E+02  (-0.2342177E+03)
 number of electron     762.0000000 magnetization       0.0000002
 augmentation part       -6.8535437 magnetization      -1.0154367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11799.76071791
  -exchange      EXHF   =      2071.55087108
  -V(xc)+E(xc)   XCENC  =      1539.40121467
  PAW double counting   =     69023.21033390   -68483.02714869
  entropy T*S    EENTRO =        -0.07152367
  eigenvalues    EBANDS =     -4707.38462647
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -962.56920082 eV

  energy without entropy =     -962.49767715  energy(sigma->0) =     -962.53343898
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2833: real time      0.2957
    SETDIJ:  cpu time      3.8082: real time      3.8100
     EDDAV:  cpu time     27.8881: real time     27.9070
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.0602: real time     32.0934

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.2682246E+02  (-0.6283761E+02)
 number of electron     761.9999997 magnetization      -0.0000002
 augmentation part       -5.2965402 magnetization      -0.0546535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11732.95361564
  -exchange      EXHF   =      2057.47879484
  -V(xc)+E(xc)   XCENC  =      1539.02311195
  PAW double counting   =     67864.80787746   -67313.37831534
  entropy T*S    EENTRO =        -0.01630484
  eigenvalues    EBANDS =     -4744.22068440
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -935.74673968 eV

  energy without entropy =     -935.73043484  energy(sigma->0) =     -935.73858726
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2959
    SETDIJ:  cpu time      3.8371: real time      3.8389
     EDDAV:  cpu time     26.6763: real time     26.6950
       DOS:  cpu time      0.0015: real time      0.0014
    CHARGE:  cpu time      0.0790: real time      0.0796
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8906: real time     30.9119

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.5151818E+02  (-0.3674087E+03)
 number of electron     761.9999998 magnetization       0.0000005
 augmentation part       -1.7574972 magnetization      -0.1521922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11831.06747640
  -exchange      EXHF   =      2057.24795311
  -V(xc)+E(xc)   XCENC  =      1537.48148661
  PAW double counting   =     69019.83967387   -68497.66666700
  entropy T*S    EENTRO =        -0.08878654
  eigenvalues    EBANDS =     -4666.52349500
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -987.26491507 eV

  energy without entropy =     -987.17612853  energy(sigma->0) =     -987.22052180
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2956
    SETDIJ:  cpu time      3.8373: real time      3.8391
     EDDAV:  cpu time     27.4288: real time     27.4474
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6275: real time     31.6632

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.2748175E+02  (-0.1652171E+03)
 number of electron     761.9999998 magnetization      -0.0000003
 augmentation part       -4.2781570 magnetization       0.3931810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11722.10420215
  -exchange      EXHF   =      2035.74423964
  -V(xc)+E(xc)   XCENC  =      1534.15368791
  PAW double counting   =     67568.42933118   -67041.31114671
  entropy T*S    EENTRO =        -0.00005366
  eigenvalues    EBANDS =     -4728.20741473
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.78316225 eV

  energy without entropy =     -959.78310859  energy(sigma->0) =     -959.78313542
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2952
    SETDIJ:  cpu time      3.7754: real time      3.7775
     EDDAV:  cpu time     26.7671: real time     26.7871
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0802: real time      0.0802
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.9053: real time     30.9426

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.9913768E+02  (-0.7343782E+03)
 number of electron     761.9999999 magnetization       0.0000003
 augmentation part        4.2320010 magnetization       0.4916167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11840.60386311
  -exchange      EXHF   =      2055.96387416
  -V(xc)+E(xc)   XCENC  =      1535.93036667
  PAW double counting   =     69770.32019645   -69290.79120320
  entropy T*S    EENTRO =        -0.09879591
  eigenvalues    EBANDS =     -4683.15381255
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1058.92084122 eV

  energy without entropy =    -1058.82204531  energy(sigma->0) =    -1058.87144327
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2897: real time      0.3116
    SETDIJ:  cpu time      3.8294: real time      3.8313
     EDDAV:  cpu time     27.6630: real time     27.6836
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8630: real time     31.9072

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.5822580E+02  (-0.3267637E+03)
 number of electron     761.9999999 magnetization      -0.0000001
 augmentation part        2.9090480 magnetization       0.5035438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11774.18923057
  -exchange      EXHF   =      2027.83560683
  -V(xc)+E(xc)   XCENC  =      1533.28593069
  PAW double counting   =     67912.01317737   -67420.55297841
  entropy T*S    EENTRO =        -0.03803511
  eigenvalues    EBANDS =     -4672.56190549
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.69503841 eV

  energy without entropy =    -1000.65700330  energy(sigma->0) =    -1000.67602085
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2956
    SETDIJ:  cpu time      3.8036: real time      3.8054
     EDDAV:  cpu time     26.6212: real time     26.6410
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0861: real time      0.0861
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.7933: real time     30.8309

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1088172E+03  (-0.1103091E+04)
 number of electron     761.9999999 magnetization      -0.0000002
 augmentation part       16.1364693 magnetization       1.4238911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11933.84752225
  -exchange      EXHF   =      2041.60899124
  -V(xc)+E(xc)   XCENC  =      1534.61199669
  PAW double counting   =     70999.45251776   -70573.86297585
  entropy T*S    EENTRO =        -0.11176602
  eigenvalues    EBANDS =     -4570.87592602
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1109.51228817 eV

  energy without entropy =    -1109.40052215  energy(sigma->0) =    -1109.45640516
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.3079: real time      0.3080
    SETDIJ:  cpu time      3.8283: real time      3.8300
     EDDAV:  cpu time     27.4057: real time     27.4254
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     31.5433: real time     31.5649

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.8385286E+02  (-0.6130963E+03)
 number of electron     761.9999999 magnetization      -0.0000002
 augmentation part       16.1364693 magnetization       1.4238911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53900.60056172
  -Hartree energ DENC   =    -11860.85834078
  -exchange      EXHF   =      1997.69132246
  -V(xc)+E(xc)   XCENC  =      1530.87489039
  PAW double counting   =     68921.66616667   -68496.37022703
  entropy T*S    EENTRO =        -0.03253974
  eigenvalues    EBANDS =     -4512.14309752
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.65942927 eV

  energy without entropy =    -1025.62688953  energy(sigma->0) =    -1025.64315940
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -71.4815       2 -41.8925       3 -71.9842       4 -54.1356       5 -73.5948
       6 -72.3959       7 -74.5639       8 -69.9103       9 -62.4877      10 -72.6924
      11 -73.2290      12 -70.6609      13 -71.4088      14 -73.6890      15 -49.3106
      16 -72.0660      17 -88.1923      18 -71.0494      19 -68.6925      20 -73.6531
      21 -66.9088      22 -72.7362      23 -36.0034      24 -72.0041      25 -72.0855
      26 -69.1358      27 -70.0979      28 -72.2269      29 -73.7495      30 -76.4186
      31 -70.8156      32 -63.3813      33 -61.5878      34 -62.3691      35 -65.3328
      36 -64.0229      37 -62.2444      38 -63.0991      39 -64.3452      40 -61.5349
      41 -61.1930      42 -64.8442      43 -64.6206      44 -62.9458      45 -62.8468
      46 -63.3390      47 -64.8096      48 -63.0646      49 -62.9273      50 -63.3603
      51 -63.5251      52 -61.4656      53 -60.2586      54 -62.4372      55 -63.0063
      56 -61.2545      57 -61.7450      58 -60.7103      59 -60.7472      60 -60.0127
      61 -62.7054      62 -61.2027      63 -62.5196      64 -63.2806      65 -61.9061
      66 -64.0609      67 -62.2370      68 -63.7356      69 -63.6938      70 -60.2817
      71 -64.1432      72 -73.3016      73 -60.3919      74 -63.1260      75 -61.5569
      76 -60.9381      77 -60.8953      78 -61.5276      79 -62.3654      80 -65.0855
      81 -65.2175      82 -62.1373      83 -67.1105      84 -64.5864      85 -60.4995
      86 -61.3297      87 -62.2872      88 -67.2668      89 -62.0339      90 -65.4663
      91 -61.9954      92 -65.7595      93 -61.6907      94 -62.7088      95 -58.7179



 E-fermi :   9.0151     XC(G=0):  -9.2943     alpha+bet :-16.8580

 Fermi energy:         8.9668433610

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -49.4634      1.00000
      2     -33.3511      1.00000
      3     -31.6244      1.00000
      4     -31.4966      1.00000
      5     -31.0249      1.00000
      6     -30.9455      1.00000
      7     -30.8741      1.00000
      8     -30.7180      1.00000
      9     -30.5061      1.00000
     10     -30.3117      1.00000
     11     -30.0665      1.00000
     12     -30.0069      1.00000
     13     -29.9234      1.00000
     14     -29.8354      1.00000
     15     -29.8005      1.00000
     16     -29.7325      1.00000
     17     -29.6644      1.00000
     18     -29.5753      1.00000
     19     -29.3048      1.00000
     20     -29.1382      1.00000
     21     -29.0636      1.00000
     22     -28.9750      1.00000
     23     -28.5032      1.00000
     24     -28.2888      1.00000
     25     -27.7030      1.00000
     26     -27.5287      1.00000
     27     -27.1436      1.00000
     28     -24.7417      1.00000
     29     -24.6343      1.00000
     30     -24.1919      1.00000
     31     -20.5482      1.00000
     32     -19.0403      1.00000
     33     -18.9892      1.00000
     34     -18.9476      1.00000
     35     -18.7429      1.00000
     36     -18.6567      1.00000
     37     -18.5146      1.00000
     38     -18.2794      1.00000
     39     -18.1389      1.00000
     40     -17.7253      1.00000
     41     -17.5905      1.00000
     42     -17.3655      1.00000
     43     -17.3238      1.00000
     44     -17.2414      1.00000
     45     -17.2010      1.00000
     46     -16.9535      1.00000
     47     -16.8653      1.00000
     48     -16.7688      1.00000
     49     -16.6961      1.00000
     50     -16.6403      1.00000
     51     -16.5979      1.00000
     52     -16.5212      1.00000
     53     -16.4448      1.00000
     54     -16.3421      1.00000
     55     -16.2643      1.00000
     56     -16.1524      1.00000
     57     -16.0845      1.00000
     58     -16.0435      1.00000
     59     -16.0077      1.00000
     60     -15.9171      1.00000
     61     -15.7872      1.00000
     62     -15.7394      1.00000
     63     -15.5742      1.00000
     64     -15.5460      1.00000
     65     -15.4648      1.00000
     66     -15.4014      1.00000
     67     -15.2558      1.00000
     68     -15.2020      1.00000
     69     -15.0477      1.00000
     70     -14.9057      1.00000
     71     -14.8593      1.00000
     72     -14.7566      1.00000
     73     -14.6485      1.00000
     74     -14.5191      1.00000
     75     -14.4394      1.00000
     76     -14.3475      1.00000
     77     -14.2503      1.00000
     78     -14.2358      1.00000
     79     -14.1377      1.00000
     80     -14.0681      1.00000
     81     -13.9916      1.00000
     82     -13.8886      1.00000
     83     -13.8619      1.00000
     84     -13.7176      1.00000
     85     -13.6699      1.00000
     86     -13.6365      1.00000
     87     -13.4631      1.00000
     88     -13.4031      1.00000
     89     -13.3936      1.00000
     90     -13.2506      1.00000
     91     -13.1540      1.00000
     92     -13.0697      1.00000
     93     -13.0641      1.00000
     94     -12.9761      1.00000
     95     -12.7775      1.00000
     96     -12.7317      1.00000
     97     -12.6511      1.00000
     98     -12.6033      1.00000
     99     -12.5394      1.00000
    100     -12.4422      1.00000
    101     -12.3912      1.00000
    102     -12.2859      1.00000
    103     -12.1991      1.00000
    104     -12.1943      1.00000
    105     -12.0746      1.00000
    106     -12.0273      1.00000
    107     -11.9648      1.00000
    108     -11.9244      1.00000
    109     -11.8544      1.00000
    110     -11.7231      1.00000
    111     -11.6811      1.00000
    112     -11.6468      1.00000
    113     -11.5348      1.00000
    114     -11.4711      1.00000
    115     -11.3672      1.00000
    116     -11.3141      1.00000
    117     -11.2835      1.00000
    118     -11.1984      1.00000
    119     -11.1518      1.00000
    120     -11.0904      1.00000
    121     -11.0478      1.00000
    122     -10.9420      1.00000
    123     -10.8912      1.00000
    124     -10.8554      1.00000
    125     -10.7799      1.00000
    126     -10.7402      1.00000
    127     -10.7126      1.00000
    128     -10.6205      1.00000
    129     -10.6058      1.00000
    130     -10.5196      1.00000
    131     -10.4020      1.00000
    132     -10.3124      1.00000
    133     -10.2706      1.00000
    134     -10.2146      1.00000
    135     -10.1340      1.00000
    136     -10.0855      1.00000
    137     -10.0584      1.00000
    138      -9.9312      1.00000
    139      -9.8688      1.00000
    140      -9.7991      1.00000
    141      -9.7293      1.00000
    142      -9.6055      1.00000
    143      -9.5770      1.00000
    144      -9.4682      1.00000
    145      -9.4506      1.00000
    146      -9.3889      1.00000
    147      -9.3029      1.00000
    148      -9.2419      1.00000
    149      -9.1966      1.00000
    150      -9.1559      1.00000
    151      -9.1001      1.00000
    152      -9.0534      1.00000
    153      -9.0023      1.00000
    154      -8.9899      1.00000
    155      -8.8552      1.00000
    156      -8.7967      1.00000
    157      -8.7170      1.00000
    158      -8.6583      1.00000
    159      -8.6040      1.00000
    160      -8.4332      1.00000
    161      -8.4123      1.00000
    162      -8.3286      1.00000
    163      -8.2989      1.00000
    164      -8.2547      1.00000
    165      -8.0856      1.00000
    166      -8.0320      1.00000
    167      -7.9840      1.00000
    168      -7.9099      1.00000
    169      -7.7783      1.00000
    170      -7.7269      1.00000
    171      -7.6658      1.00000
    172      -7.5568      1.00000
    173      -7.3676      1.00000
    174      -7.2154      1.00000
    175      -6.9999      1.00000
    176      -6.7658      1.00000
    177      -6.4604      1.00000
    178      -6.2335      1.00000
    179      -4.9811      1.00000
    180      -3.5398      1.00000
    181      -3.1223      1.00000
    182      -2.9161      1.00000
    183      -2.5508      1.00000
    184      -2.5336      1.00000
    185      -2.3801      1.00000
    186      -2.1741      1.00000
    187      -1.9704      1.00000
    188      -1.7643      1.00000
    189      -1.7152      1.00000
    190      -1.6251      1.00000
    191      -1.5394      1.00000
    192      -1.4047      1.00000
    193      -1.3639      1.00000
    194      -1.2830      1.00000
    195      -1.2388      1.00000
    196      -1.1996      1.00000
    197      -1.1528      1.00000
    198      -1.1212      1.00000
    199      -1.0305      1.00000
    200      -0.9649      1.00000
    201      -0.8798      1.00000
    202      -0.8464      1.00000
    203      -0.7339      1.00000
    204      -0.6984      1.00000
    205      -0.6551      1.00000
    206      -0.5994      1.00000
    207      -0.5713      1.00000
    208      -0.5458      1.00000
    209      -0.4931      1.00000
    210      -0.3852      1.00000
    211      -0.3204      1.00000
    212      -0.2366      1.00000
    213      -0.1972      1.00000
    214      -0.1736      1.00000
    215      -0.1129      1.00000
    216      -0.0144      1.00000
    217       0.0687      1.00000
    218       0.0944      1.00000
    219       0.1364      1.00000
    220       0.1480      1.00000
    221       0.2007      1.00000
    222       0.2072      1.00000
    223       0.2701      1.00000
    224       0.3212      1.00000
    225       0.3266      1.00000
    226       0.3984      1.00000
    227       0.4882      1.00000
    228       0.5307      1.00000
    229       0.5763      1.00000
    230       0.5840      1.00000
    231       0.6407      1.00000
    232       0.6697      1.00000
    233       0.6761      1.00000
    234       0.7596      1.00000
    235       0.7812      1.00000
    236       0.8382      1.00000
    237       0.8437      1.00000
    238       0.8655      1.00000
    239       0.9121      1.00000
    240       0.9409      1.00000
    241       0.9734      1.00000
    242       1.0433      1.00000
    243       1.0811      1.00000
    244       1.1157      1.00000
    245       1.1464      1.00000
    246       1.1651      1.00000
    247       1.2345      1.00000
    248       1.2633      1.00000
    249       1.3152      1.00000
    250       1.3358      1.00000
    251       1.3627      1.00000
    252       1.3847      1.00000
    253       1.4375      1.00000
    254       1.4871      1.00000
    255       1.5032      1.00000
    256       1.5395      1.00000
    257       1.6058      1.00000
    258       1.6468      1.00000
    259       1.6719      1.00000
    260       1.7129      1.00000
    261       1.7644      1.00000
    262       1.8376      1.00000
    263       1.8427      1.00000
    264       1.8819      1.00000
    265       1.9431      1.00000
    266       1.9850      1.00000
    267       1.9955      1.00000
    268       2.0401      1.00000
    269       2.0640      1.00000
    270       2.1037      1.00000
    271       2.1558      1.00000
    272       2.2239      1.00000
    273       2.2459      1.00000
    274       2.2928      1.00000
    275       2.3175      1.00000
    276       2.3544      1.00000
    277       2.3814      1.00000
    278       2.4060      1.00000
    279       2.4262      1.00000
    280       2.5103      1.00000
    281       2.5486      1.00000
    282       2.5805      1.00000
    283       2.6192      1.00000
    284       2.6338      1.00000
    285       2.6610      1.00000
    286       2.6939      1.00000
    287       2.7423      1.00000
    288       2.7544      1.00000
    289       2.7950      1.00000
    290       2.8479      1.00000
    291       2.8563      1.00000
    292       2.8721      1.00000
    293       2.9436      1.00000
    294       2.9607      1.00000
    295       3.0080      1.00000
    296       3.0325      1.00000
    297       3.0749      1.00000
    298       3.0909      1.00000
    299       3.1419      1.00000
    300       3.1504      1.00000
    301       3.2128      1.00000
    302       3.2272      1.00000
    303       3.2684      1.00000
    304       3.2997      1.00000
    305       3.3444      1.00000
    306       3.3542      1.00000
    307       3.3702      1.00000
    308       3.4212      1.00000
    309       3.4287      1.00000
    310       3.4802      1.00000
    311       3.5390      1.00000
    312       3.5689      1.00000
    313       3.5851      1.00000
    314       3.6367      1.00000
    315       3.6782      1.00000
    316       3.7112      1.00000
    317       3.7498      1.00000
    318       3.8060      1.00000
    319       3.8621      1.00000
    320       3.8713      1.00000
    321       3.8941      1.00000
    322       3.9255      1.00000
    323       3.9448      1.00000
    324       3.9958      1.00000
    325       4.0592      1.00000
    326       4.0714      1.00000
    327       4.0976      1.00000
    328       4.1101      1.00000
    329       4.1601      1.00000
    330       4.2103      1.00000
    331       4.3164      1.00000
    332       4.3722      1.00000
    333       4.4021      1.00000
    334       4.4463      1.00000
    335       4.4587      1.00000
    336       4.4739      1.00000
    337       4.4991      1.00000
    338       4.5985      1.00000
    339       4.6222      1.00000
    340       4.6904      1.00000
    341       4.7071      1.00000
    342       4.7398      1.00000
    343       4.8308      1.00000
    344       4.8749      1.00000
    345       4.9056      1.00000
    346       4.9802      1.00000
    347       5.0097      1.00000
    348       5.0194      1.00000
    349       5.0647      1.00000
    350       5.1521      1.00000
    351       5.2086      1.00000
    352       5.3456      1.00000
    353       5.3935      1.00000
    354       5.4524      1.00000
    355       5.4883      1.00000
    356       5.6079      1.00000
    357       5.6277      1.00000
    358       5.7572      1.00000
    359       5.8080      1.00000
    360       5.8707      1.00000
    361       5.9521      1.00000
    362       6.0813      1.00000
    363       6.1978      1.00000
    364       6.3633      1.00000
    365       6.4443      1.00000
    366       6.5392      1.00000
    367       6.6101      1.00000
    368       6.8101      1.00000
    369       6.8710      1.00000
    370       7.1254      1.00000
    371       7.3223      1.00000
    372       7.4984      1.00000
    373       7.5687      1.00000
    374       7.7889      1.00000
    375       7.8085      1.00000
    376       8.1789      1.00000
    377       8.5521      1.00000
    378       8.5870      1.00000
    379       8.8229      0.99998
    380       8.8852      0.98955
    381       8.9211      0.90198
    382       9.0106      0.10794
    383       9.0822      0.00055
    384       9.1633      0.00000
    385       9.2333      0.00000
    386       9.2987      0.00000
    387       9.3335      0.00000
    388       9.4491      0.00000
    389       9.5632      0.00000
    390       9.7255      0.00000
    391       9.7511      0.00000
    392       9.8476      0.00000
    393       9.9346      0.00000
    394      10.0791      0.00000
    395      10.1245      0.00000
    396      10.1898      0.00000
    397      10.2580      0.00000
    398      10.3139      0.00000
    399      10.3508      0.00000
    400      10.4149      0.00000
    401      10.4898      0.00000
    402      10.5093      0.00000
    403      10.5892      0.00000
    404      10.6946      0.00000
    405      10.8272      0.00000
    406      10.8934      0.00000
    407      10.9162      0.00000
    408      10.9899      0.00000
    409      11.0217      0.00000
    410      11.1480      0.00000
    411      11.1814      0.00000
    412      11.2349      0.00000
    413      11.2448      0.00000
    414      11.3010      0.00000
    415      11.3779      0.00000
    416      11.4123      0.00000
    417      11.4994      0.00000
    418      11.5711      0.00000
    419      11.6124      0.00000
    420      11.6675      0.00000
    421      11.6961      0.00000
    422      11.7827      0.00000
    423      11.8282      0.00000
    424      11.8463      0.00000
    425      11.9540      0.00000
    426      12.0216      0.00000
    427      12.0702      0.00000
    428      12.1419      0.00000
    429      12.1783      0.00000
    430      12.2428      0.00000
    431      12.2776      0.00000
    432      12.3580      0.00000
    433      12.4036      0.00000
    434      12.5097      0.00000
    435      12.5768      0.00000
    436      12.7073      0.00000
    437      12.7755      0.00000
    438      12.8416      0.00000
    439      12.9191      0.00000
    440      12.9751      0.00000
    441      13.0489      0.00000
    442      13.0813      0.00000
    443      13.1808      0.00000
    444      13.2596      0.00000
    445      13.3555      0.00000
    446      13.4429      0.00000
    447      13.4790      0.00000
    448      13.5954      0.00000
    449      13.7030      0.00000
    450      13.8066      0.00000
    451      13.8526      0.00000
    452      14.1310      0.00000
    453      14.1593      0.00000
    454      14.4586      0.00000
    455      14.5962      0.00000
    456      14.9764      0.00000
    457      15.0457      0.00000
    458      15.2397      0.00000
    459      15.4769      0.00000
    460      15.7568      0.00000
    461      16.2743      0.00000
    462      16.7081      0.00000
    463      17.3792      0.00000
    464      18.0936      0.00000
 Fermi energy:         9.0150743619

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -49.2588      1.00000
      2     -33.3047      1.00000
      3     -31.6527      1.00000
      4     -31.5262      1.00000
      5     -31.0195      1.00000
      6     -30.9011      1.00000
      7     -30.8704      1.00000
      8     -30.7943      1.00000
      9     -30.5257      1.00000
     10     -30.3091      1.00000
     11     -30.0658      1.00000
     12     -29.9261      1.00000
     13     -29.8735      1.00000
     14     -29.8272      1.00000
     15     -29.8039      1.00000
     16     -29.7645      1.00000
     17     -29.6490      1.00000
     18     -29.5244      1.00000
     19     -29.3077      1.00000
     20     -29.1458      1.00000
     21     -29.0950      1.00000
     22     -29.0003      1.00000
     23     -28.5048      1.00000
     24     -28.2967      1.00000
     25     -27.8195      1.00000
     26     -27.5162      1.00000
     27     -27.1350      1.00000
     28     -24.6663      1.00000
     29     -24.5446      1.00000
     30     -24.1653      1.00000
     31     -20.8503      1.00000
     32     -19.0980      1.00000
     33     -19.0312      1.00000
     34     -18.9945      1.00000
     35     -18.7695      1.00000
     36     -18.7231      1.00000
     37     -18.5962      1.00000
     38     -18.1656      1.00000
     39     -18.0800      1.00000
     40     -17.8008      1.00000
     41     -17.6074      1.00000
     42     -17.4160      1.00000
     43     -17.3860      1.00000
     44     -17.2761      1.00000
     45     -17.1979      1.00000
     46     -16.9827      1.00000
     47     -16.9271      1.00000
     48     -16.8142      1.00000
     49     -16.7659      1.00000
     50     -16.6920      1.00000
     51     -16.6440      1.00000
     52     -16.5761      1.00000
     53     -16.5483      1.00000
     54     -16.4366      1.00000
     55     -16.3330      1.00000
     56     -16.2766      1.00000
     57     -16.1646      1.00000
     58     -16.1072      1.00000
     59     -16.0347      1.00000
     60     -15.9837      1.00000
     61     -15.9342      1.00000
     62     -15.8170      1.00000
     63     -15.7187      1.00000
     64     -15.6247      1.00000
     65     -15.5386      1.00000
     66     -15.4350      1.00000
     67     -15.3351      1.00000
     68     -15.2658      1.00000
     69     -15.0726      1.00000
     70     -14.9942      1.00000
     71     -14.9359      1.00000
     72     -14.7641      1.00000
     73     -14.6900      1.00000
     74     -14.6101      1.00000
     75     -14.5079      1.00000
     76     -14.4357      1.00000
     77     -14.2931      1.00000
     78     -14.2470      1.00000
     79     -14.1254      1.00000
     80     -14.0808      1.00000
     81     -14.0376      1.00000
     82     -13.9494      1.00000
     83     -13.9146      1.00000
     84     -13.7609      1.00000
     85     -13.6839      1.00000
     86     -13.6400      1.00000
     87     -13.5260      1.00000
     88     -13.4546      1.00000
     89     -13.3314      1.00000
     90     -13.2630      1.00000
     91     -13.2108      1.00000
     92     -13.0823      1.00000
     93     -12.9999      1.00000
     94     -12.8300      1.00000
     95     -12.7965      1.00000
     96     -12.7699      1.00000
     97     -12.6558      1.00000
     98     -12.6204      1.00000
     99     -12.4764      1.00000
    100     -12.4310      1.00000
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    103     -12.2273      1.00000
    104     -12.1757      1.00000
    105     -12.0720      1.00000
    106     -12.0321      1.00000
    107     -11.9508      1.00000
    108     -11.8909      1.00000
    109     -11.8563      1.00000
    110     -11.7147      1.00000
    111     -11.6851      1.00000
    112     -11.6515      1.00000
    113     -11.5829      1.00000
    114     -11.4796      1.00000
    115     -11.3678      1.00000
    116     -11.3281      1.00000
    117     -11.2642      1.00000
    118     -11.2030      1.00000
    119     -11.1695      1.00000
    120     -11.1114      1.00000
    121     -11.0542      1.00000
    122     -10.9725      1.00000
    123     -10.9134      1.00000
    124     -10.8794      1.00000
    125     -10.8074      1.00000
    126     -10.7606      1.00000
    127     -10.7188      1.00000
    128     -10.6319      1.00000
    129     -10.5795      1.00000
    130     -10.5278      1.00000
    131     -10.4317      1.00000
    132     -10.3435      1.00000
    133     -10.2929      1.00000
    134     -10.2020      1.00000
    135     -10.1736      1.00000
    136     -10.1171      1.00000
    137     -10.0630      1.00000
    138      -9.9422      1.00000
    139      -9.8759      1.00000
    140      -9.8094      1.00000
    141      -9.7334      1.00000
    142      -9.6153      1.00000
    143      -9.5949      1.00000
    144      -9.5178      1.00000
    145      -9.4568      1.00000
    146      -9.3947      1.00000
    147      -9.3274      1.00000
    148      -9.2570      1.00000
    149      -9.1939      1.00000
    150      -9.1735      1.00000
    151      -9.1418      1.00000
    152      -9.1035      1.00000
    153      -9.0334      1.00000
    154      -8.9559      1.00000
    155      -8.8751      1.00000
    156      -8.7977      1.00000
    157      -8.7341      1.00000
    158      -8.6877      1.00000
    159      -8.6274      1.00000
    160      -8.4802      1.00000
    161      -8.4670      1.00000
    162      -8.3956      1.00000
    163      -8.3662      1.00000
    164      -8.2952      1.00000
    165      -8.1764      1.00000
    166      -8.0770      1.00000
    167      -8.0513      1.00000
    168      -7.9479      1.00000
    169      -7.8645      1.00000
    170      -7.7463      1.00000
    171      -7.6721      1.00000
    172      -7.5588      1.00000
    173      -7.3623      1.00000
    174      -7.1664      1.00000
    175      -6.9481      1.00000
    176      -6.7733      1.00000
    177      -6.4764      1.00000
    178      -6.1613      1.00000
    179      -4.7384      1.00000
    180      -3.7829      1.00000
    181      -3.6108      1.00000
    182      -3.1735      1.00000
    183      -2.7104      1.00000
    184      -2.6039      1.00000
    185      -2.5020      1.00000
    186      -2.2532      1.00000
    187      -2.1625      1.00000
    188      -2.0711      1.00000
    189      -1.9009      1.00000
    190      -1.7252      1.00000
    191      -1.6166      1.00000
    192      -1.5587      1.00000
    193      -1.4867      1.00000
    194      -1.4231      1.00000
    195      -1.3576      1.00000
    196      -1.3115      1.00000
    197      -1.1932      1.00000
    198      -1.0700      1.00000
    199      -1.0602      1.00000
    200      -1.0254      1.00000
    201      -0.9860      1.00000
    202      -0.9016      1.00000
    203      -0.8773      1.00000
    204      -0.8380      1.00000
    205      -0.7777      1.00000
    206      -0.7546      1.00000
    207      -0.6956      1.00000
    208      -0.6627      1.00000
    209      -0.5339      1.00000
    210      -0.5231      1.00000
    211      -0.4276      1.00000
    212      -0.3057      1.00000
    213      -0.2565      1.00000
    214      -0.1816      1.00000
    215      -0.1563      1.00000
    216      -0.0885      1.00000
    217      -0.0336      1.00000
    218       0.0166      1.00000
    219       0.0529      1.00000
    220       0.0734      1.00000
    221       0.1417      1.00000
    222       0.1742      1.00000
    223       0.2280      1.00000
    224       0.2864      1.00000
    225       0.3180      1.00000
    226       0.3658      1.00000
    227       0.3846      1.00000
    228       0.4564      1.00000
    229       0.4774      1.00000
    230       0.5017      1.00000
    231       0.5374      1.00000
    232       0.5979      1.00000
    233       0.6083      1.00000
    234       0.6448      1.00000
    235       0.6618      1.00000
    236       0.6871      1.00000
    237       0.7106      1.00000
    238       0.7677      1.00000
    239       0.8182      1.00000
    240       0.8637      1.00000
    241       0.8776      1.00000
    242       0.9118      1.00000
    243       0.9542      1.00000
    244       0.9875      1.00000
    245       1.0420      1.00000
    246       1.0618      1.00000
    247       1.0905      1.00000
    248       1.1415      1.00000
    249       1.1946      1.00000
    250       1.2355      1.00000
    251       1.2687      1.00000
    252       1.2977      1.00000
    253       1.3187      1.00000
    254       1.3460      1.00000
    255       1.3995      1.00000
    256       1.4358      1.00000
    257       1.4733      1.00000
    258       1.5376      1.00000
    259       1.5656      1.00000
    260       1.5926      1.00000
    261       1.6179      1.00000
    262       1.6879      1.00000
    263       1.7340      1.00000
    264       1.7494      1.00000
    265       1.7883      1.00000
    266       1.7977      1.00000
    267       1.8686      1.00000
    268       1.8841      1.00000
    269       1.9732      1.00000
    270       1.9932      1.00000
    271       2.0247      1.00000
    272       2.0735      1.00000
    273       2.1073      1.00000
    274       2.1444      1.00000
    275       2.1640      1.00000
    276       2.2056      1.00000
    277       2.2328      1.00000
    278       2.2832      1.00000
    279       2.3112      1.00000
    280       2.3433      1.00000
    281       2.3842      1.00000
    282       2.4247      1.00000
    283       2.4539      1.00000
    284       2.4640      1.00000
    285       2.4739      1.00000
    286       2.5481      1.00000
    287       2.6044      1.00000
    288       2.6163      1.00000
    289       2.6481      1.00000
    290       2.6694      1.00000
    291       2.7411      1.00000
    292       2.7703      1.00000
    293       2.8079      1.00000
    294       2.8392      1.00000
    295       2.8548      1.00000
    296       2.8853      1.00000
    297       2.9318      1.00000
    298       2.9830      1.00000
    299       2.9887      1.00000
    300       3.0067      1.00000
    301       3.0410      1.00000
    302       3.0675      1.00000
    303       3.1149      1.00000
    304       3.1514      1.00000
    305       3.2090      1.00000
    306       3.2159      1.00000
    307       3.2322      1.00000
    308       3.2547      1.00000
    309       3.3111      1.00000
    310       3.3336      1.00000
    311       3.3792      1.00000
    312       3.4413      1.00000
    313       3.4523      1.00000
    314       3.4874      1.00000
    315       3.5207      1.00000
    316       3.5871      1.00000
    317       3.6067      1.00000
    318       3.6435      1.00000
    319       3.6892      1.00000
    320       3.7093      1.00000
    321       3.7484      1.00000
    322       3.8077      1.00000
    323       3.8257      1.00000
    324       3.8533      1.00000
    325       3.8756      1.00000
    326       3.9357      1.00000
    327       3.9488      1.00000
    328       4.0091      1.00000
    329       4.0489      1.00000
    330       4.0771      1.00000
    331       4.1111      1.00000
    332       4.1592      1.00000
    333       4.2709      1.00000
    334       4.2909      1.00000
    335       4.3108      1.00000
    336       4.3541      1.00000
    337       4.3724      1.00000
    338       4.4385      1.00000
    339       4.4638      1.00000
    340       4.4697      1.00000
    341       4.5353      1.00000
    342       4.5661      1.00000
    343       4.5996      1.00000
    344       4.6205      1.00000
    345       4.6966      1.00000
    346       4.7956      1.00000
    347       4.8233      1.00000
    348       4.8447      1.00000
    349       4.9107      1.00000
    350       4.9696      1.00000
    351       5.0002      1.00000
    352       5.0402      1.00000
    353       5.1047      1.00000
    354       5.1300      1.00000
    355       5.2197      1.00000
    356       5.3573      1.00000
    357       5.3834      1.00000
    358       5.4796      1.00000
    359       5.5675      1.00000
    360       5.6579      1.00000
    361       5.7841      1.00000
    362       5.9493      1.00000
    363       6.0156      1.00000
    364       6.1741      1.00000
    365       6.2559      1.00000
    366       6.5238      1.00000
    367       6.5817      1.00000
    368       6.6184      1.00000
    369       6.6850      1.00000
    370       6.9938      1.00000
    371       7.0362      1.00000
    372       7.1680      1.00000
    373       7.4335      1.00000
    374       7.5190      1.00000
    375       7.7175      1.00000
    376       8.2015      1.00000
    377       8.3344      1.00000
    378       8.4291      1.00000
    379       8.4566      1.00000
    380       8.8163      1.00000
    381       8.9833      0.81594
    382       9.0469      0.18406
    383       9.1937      0.00000
    384       9.2208      0.00000
    385       9.3241      0.00000
    386       9.4631      0.00000
    387       9.5450      0.00000
    388       9.5961      0.00000
    389       9.6130      0.00000
    390       9.7242      0.00000
    391       9.7631      0.00000
    392       9.8273      0.00000
    393       9.9293      0.00000
    394      10.0029      0.00000
    395      10.0510      0.00000
    396      10.1067      0.00000
    397      10.2042      0.00000
    398      10.2441      0.00000
    399      10.3264      0.00000
    400      10.4261      0.00000
    401      10.4390      0.00000
    402      10.5084      0.00000
    403      10.5323      0.00000
    404      10.5997      0.00000
    405      10.6973      0.00000
    406      10.8122      0.00000
    407      10.8859      0.00000
    408      10.9827      0.00000
    409      11.0552      0.00000
    410      11.1083      0.00000
    411      11.1402      0.00000
    412      11.2189      0.00000
    413      11.2332      0.00000
    414      11.3007      0.00000
    415      11.3997      0.00000
    416      11.4365      0.00000
    417      11.5329      0.00000
    418      11.5623      0.00000
    419      11.6137      0.00000
    420      11.6551      0.00000
    421      11.7109      0.00000
    422      11.7347      0.00000
    423      11.8013      0.00000
    424      11.8374      0.00000
    425      11.9282      0.00000
    426      11.9347      0.00000
    427      11.9773      0.00000
    428      12.0776      0.00000
    429      12.1305      0.00000
    430      12.1508      0.00000
    431      12.2373      0.00000
    432      12.3125      0.00000
    433      12.3411      0.00000
    434      12.3743      0.00000
    435      12.4302      0.00000
    436      12.5210      0.00000
    437      12.5975      0.00000
    438      12.6703      0.00000
    439      12.6970      0.00000
    440      12.7504      0.00000
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    442      12.9132      0.00000
    443      13.0135      0.00000
    444      13.1183      0.00000
    445      13.1759      0.00000
    446      13.2385      0.00000
    447      13.2707      0.00000
    448      13.4423      0.00000
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    450      13.7177      0.00000
    451      13.7684      0.00000
    452      13.8931      0.00000
    453      13.9807      0.00000
    454      14.2397      0.00000
    455      14.2617      0.00000
    456      14.3660      0.00000
    457      14.6636      0.00000
    458      15.0054      0.00000
    459      15.2409      0.00000
    460      15.6807      0.00000
    461      15.9533      0.00000
    462      16.0748      0.00000
    463      16.9770      0.00000
    464      18.0869      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.498 -15.971   0.014  -0.004  -0.061  -0.011   0.019   0.065
-15.971   7.778  -0.005  -0.003   0.021   0.004  -0.002  -0.022
  0.014  -0.005  10.266   0.043   0.001  -5.251  -0.031  -0.004
 -0.004  -0.003   0.043  10.289  -0.021  -0.031  -5.265   0.015
 -0.061   0.021   0.001  -0.021  10.274  -0.004   0.015  -5.257
 -0.011   0.004  -5.251  -0.031  -0.004  14.137   0.022   0.004
  0.019  -0.002  -0.031  -5.265   0.015   0.022  14.143  -0.012
  0.065  -0.022  -0.004   0.015  -5.257   0.004  -0.012  14.139
  0.001  -0.000  -0.015   0.001   0.005   0.016   0.000  -0.003
  0.023  -0.010   0.000   0.005   0.001   0.004  -0.002   0.000
  0.005  -0.003  -0.001   0.001   0.009   0.001   0.005  -0.009
 -0.011   0.005   0.001  -0.014   0.002   0.000   0.016   0.004
  0.001  -0.001  -0.002   0.001  -0.014   0.002   0.000   0.015
 -0.003   0.000   0.033  -0.001  -0.010  -0.033  -0.002   0.006
 -0.046   0.020   0.001  -0.010  -0.001  -0.008   0.005  -0.002
 -0.011   0.005   0.003  -0.001  -0.018  -0.003  -0.011   0.018
  0.023  -0.010  -0.001   0.031  -0.002  -0.002  -0.034  -0.009
 -0.003   0.002   0.005  -0.001   0.030  -0.004  -0.000  -0.031
 -0.001  -0.001   0.011  -0.001   0.002  -0.003   0.000  -0.002
 -0.030   0.011   0.004   0.004  -0.013  -0.008  -0.002   0.016
 -0.002  -0.000   0.001  -0.010  -0.002   0.004   0.018   0.002
  0.000   0.001   0.011  -0.012  -0.002  -0.012   0.006   0.005
 -0.016   0.005  -0.002   0.013   0.001   0.002  -0.016   0.003
 -0.002  -0.000   0.010   0.001   0.006  -0.015   0.001  -0.011
  0.006  -0.002  -0.010   0.001  -0.010   0.006  -0.001   0.006
 -0.001  -0.001   0.010  -0.001   0.002  -0.003   0.000  -0.002
 -0.030   0.011   0.004   0.004  -0.013  -0.008  -0.002   0.015
 -0.002  -0.000   0.001  -0.010  -0.002   0.004   0.017   0.002
  0.000   0.001   0.011  -0.012  -0.001  -0.012   0.005   0.005
 -0.015   0.005  -0.002   0.012   0.001   0.002  -0.016   0.003
 -0.002  -0.000   0.010   0.000   0.006  -0.014   0.001  -0.010
  0.006  -0.002  -0.010   0.001  -0.009   0.006  -0.001   0.005
 pseudopotential strength for first ion, spin component:           2
 21.501 -15.974   0.017  -0.000  -0.062  -0.015   0.015   0.064
-15.974   7.780  -0.008  -0.006   0.022   0.008   0.001  -0.023
  0.017  -0.008  10.276   0.038  -0.010  -5.257  -0.029   0.001
 -0.000  -0.006   0.038  10.290  -0.031  -0.029  -5.265   0.020
 -0.062   0.022  -0.010  -0.031  10.276   0.001   0.020  -5.257
 -0.015   0.008  -5.257  -0.029   0.001  14.140   0.023   0.002
  0.015   0.001  -0.029  -5.265   0.020   0.023  14.146  -0.013
  0.064  -0.023   0.001   0.020  -5.257   0.002  -0.013  14.138
 -0.004   0.003  -0.016   0.000   0.005   0.016   0.000  -0.003
  0.021  -0.009  -0.001   0.004   0.000   0.004  -0.002   0.000
  0.005  -0.002  -0.003   0.005   0.009   0.002   0.003  -0.009
 -0.015   0.007   0.000  -0.015   0.001   0.000   0.016   0.004
 -0.001  -0.000  -0.004   0.001  -0.015   0.002   0.000   0.015
  0.007  -0.006   0.034  -0.000  -0.011  -0.033  -0.001   0.007
 -0.043   0.019   0.003  -0.009  -0.000  -0.009   0.006  -0.001
 -0.009   0.004   0.005  -0.008  -0.020  -0.004  -0.007   0.018
  0.030  -0.015  -0.000   0.032  -0.000  -0.001  -0.033  -0.009
  0.001  -0.000   0.007  -0.002   0.032  -0.006  -0.000  -0.031
  0.001  -0.001   0.010   0.002   0.011  -0.001  -0.003  -0.011
 -0.029   0.011   0.006   0.009  -0.007  -0.012  -0.009   0.008
 -0.000   0.000   0.000  -0.010  -0.003   0.003   0.017   0.002
 -0.007   0.001   0.007  -0.021  -0.006  -0.009   0.012   0.011
 -0.017   0.006  -0.003   0.006   0.000   0.002  -0.013   0.002
 -0.002  -0.001   0.011   0.003   0.008  -0.016  -0.001  -0.014
  0.007  -0.003  -0.011   0.001  -0.005   0.008  -0.001   0.002
  0.001  -0.001   0.010   0.002   0.010  -0.001  -0.003  -0.011
 -0.028   0.010   0.006   0.009  -0.007  -0.011  -0.008   0.008
 -0.000   0.000   0.000  -0.009  -0.003   0.003   0.017   0.002
 -0.007   0.001   0.007  -0.021  -0.006  -0.008   0.012   0.011
 -0.017   0.006  -0.003   0.006   0.000   0.002  -0.013   0.002
 -0.002  -0.001   0.010   0.003   0.008  -0.016  -0.001  -0.014
  0.007  -0.003  -0.011   0.001  -0.005   0.008  -0.001   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.953  -0.186  -0.002  -0.013  -0.019   0.001  -0.002  -0.000  -0.004  -0.008   0.001   0.003   0.003  -0.002   0.003   0.001
 -0.186   0.939   0.021  -0.072  -0.103  -0.015   0.000   0.029  -0.006   0.242   0.067  -0.114   0.024  -0.009   0.051   0.015
 -0.002   0.021   2.043  -0.006  -0.003  -0.057  -0.002   0.001  -0.029  -0.015  -0.017  -0.053  -0.028   0.002   0.002  -0.001
 -0.013  -0.072  -0.006   2.042  -0.001  -0.002  -0.059   0.003  -0.054   0.024  -0.025  -0.061   0.003   0.001   0.000  -0.002
 -0.019  -0.103  -0.003  -0.001   2.039   0.001   0.003  -0.058   0.013  -0.052  -0.012  -0.011  -0.014  -0.001   0.001  -0.002
  0.001  -0.015  -0.057  -0.002   0.001   0.018   0.005  -0.000   0.028   0.005   0.004   0.042   0.004   0.006   0.001   0.001
 -0.002   0.000  -0.002  -0.059   0.003   0.005   0.021  -0.002   0.044  -0.007   0.004   0.047  -0.002   0.010  -0.001   0.000
 -0.000   0.029   0.001   0.003  -0.058  -0.000  -0.002   0.019  -0.006   0.042   0.009  -0.000   0.005  -0.001   0.009   0.002
 -0.004  -0.006  -0.029  -0.054   0.013   0.028   0.044  -0.006   0.926  -0.053   0.005   0.244  -0.056   0.202  -0.008   0.001
 -0.008   0.242  -0.015   0.024  -0.052   0.005  -0.007   0.042  -0.053   1.006   0.126  -0.011  -0.051  -0.009   0.223   0.031
  0.001   0.067  -0.017  -0.025  -0.012   0.004   0.004   0.009   0.005   0.126   0.414   0.002  -0.002   0.001   0.031   0.083
  0.003  -0.114  -0.053  -0.061  -0.011   0.042   0.047  -0.000   0.244  -0.011   0.002   1.053  -0.046   0.054  -0.003  -0.002
  0.003   0.024  -0.028   0.003  -0.014   0.004  -0.002   0.005  -0.056  -0.051  -0.002  -0.046   0.363  -0.014  -0.016  -0.001
 -0.002  -0.009   0.002   0.001  -0.001   0.006   0.010  -0.001   0.202  -0.009   0.001   0.054  -0.014   0.047  -0.001   0.000
  0.003   0.051   0.002   0.000   0.001   0.001  -0.001   0.009  -0.008   0.223   0.031  -0.003  -0.016  -0.001   0.052   0.008
  0.001   0.015  -0.001  -0.002  -0.002   0.001   0.000   0.002   0.001   0.031   0.083  -0.002  -0.001   0.000   0.008   0.017
 -0.005  -0.030   0.000   0.001   0.002   0.009   0.010  -0.001   0.055  -0.003  -0.001   0.233  -0.014   0.014  -0.000  -0.001
 -0.000   0.003  -0.002   0.000  -0.000   0.001  -0.001   0.001  -0.014  -0.016  -0.001  -0.016   0.074  -0.003  -0.004  -0.000
  0.042   0.266   0.136  -0.072  -0.080  -0.169  -0.041   0.045  -0.401   0.028  -0.035  -0.804  -0.051  -0.097   0.013  -0.001
 -0.034  -1.596  -0.082   0.035  -0.086   0.041  -0.006  -0.154  -0.116  -1.543  -0.450   0.219   0.036  -0.007  -0.362  -0.110
  0.003  -0.020   0.138   0.105   0.054  -0.187  -0.180  -0.007  -0.586  -0.129  -0.001  -1.110  -0.015  -0.132  -0.025   0.001
 -0.007  -0.111   0.052  -0.234   0.110   0.059   0.214  -0.052   0.887  -0.217   0.066   0.474  -0.064   0.201  -0.036   0.009
  0.006  -0.723   0.008  -0.124   0.132   0.002   0.039  -0.193   0.095  -1.108  -0.732   0.083  -0.154   0.014  -0.256  -0.156
 -0.001   0.240  -0.121  -0.039  -0.193   0.061  -0.006   0.072   0.024   0.086   0.026  -0.204  -0.077   0.002   0.013   0.006
  0.028   0.374  -0.041  -0.072  -0.167   0.045   0.020   0.149  -0.195   0.834   0.020   0.064  -0.238  -0.039   0.194   0.011
 -0.043  -0.295  -0.193   0.064   0.098   0.189   0.046  -0.051   0.435  -0.023   0.035   0.880   0.056   0.103  -0.013   0.001
  0.024   1.737   0.099  -0.035   0.053  -0.047   0.007   0.169   0.139   1.675   0.475  -0.241  -0.036   0.009   0.388   0.116
 -0.005   0.011  -0.192  -0.160  -0.048   0.207   0.200   0.005   0.643   0.138   0.000   1.209   0.010   0.142   0.028  -0.001
  0.010   0.117  -0.037   0.306  -0.133  -0.066  -0.239   0.060  -0.971   0.233  -0.070  -0.528   0.072  -0.217   0.039  -0.010
 -0.008   0.804  -0.005   0.144  -0.186  -0.003  -0.044   0.213  -0.106   1.202   0.798  -0.089   0.167  -0.016   0.275   0.169
 -0.000  -0.261   0.136   0.036   0.216  -0.066   0.007  -0.078  -0.026  -0.095  -0.031   0.215   0.085  -0.003  -0.014  -0.007
 -0.027  -0.419   0.054   0.073   0.220  -0.049  -0.020  -0.166   0.208  -0.912  -0.023  -0.076   0.254   0.041  -0.209  -0.013
 total augmentation occupancy for first ion, spin component:           2
 -0.001  -0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.001   0.000  -0.003  -0.002  -0.001  -0.000   0.000   0.000
 -0.001  -0.037   0.017   0.017  -0.001  -0.006  -0.007   0.000  -0.009  -0.023  -0.006  -0.022  -0.015  -0.001  -0.005  -0.000
 -0.000   0.017  -0.006  -0.010   0.001   0.003   0.003  -0.000   0.008   0.008  -0.004   0.006   0.003   0.000   0.001  -0.000
 -0.001   0.017  -0.010  -0.010  -0.004   0.004   0.004   0.001   0.007   0.015  -0.002   0.007   0.005   0.001   0.002   0.001
 -0.001  -0.001   0.001  -0.004   0.002  -0.000   0.002  -0.000  -0.007   0.003  -0.007  -0.000   0.006  -0.001   0.000  -0.001
  0.000  -0.006   0.003   0.004  -0.000  -0.001  -0.001   0.000  -0.003  -0.002   0.001  -0.003  -0.002  -0.000  -0.000  -0.000
  0.000  -0.007   0.003   0.004   0.002  -0.001  -0.001  -0.001  -0.003  -0.005   0.001  -0.003  -0.002  -0.000  -0.001  -0.000
  0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000   0.002  -0.001   0.002   0.001  -0.001   0.000  -0.000   0.000
 -0.001  -0.009   0.008   0.007  -0.007  -0.003  -0.003   0.002   0.003  -0.008  -0.009  -0.004  -0.006   0.000  -0.002  -0.002
  0.000  -0.023   0.008   0.015   0.003  -0.002  -0.005  -0.001  -0.008  -0.013   0.009  -0.016  -0.007  -0.002  -0.002   0.002
 -0.003  -0.006  -0.004  -0.002  -0.007   0.001   0.001   0.002  -0.009   0.009  -0.001   0.005   0.000  -0.001   0.002   0.001
 -0.002  -0.022   0.006   0.007  -0.000  -0.003  -0.003   0.001  -0.004  -0.016   0.005  -0.001  -0.010  -0.001  -0.003   0.001
 -0.001  -0.015   0.003   0.005   0.006  -0.002  -0.002  -0.001  -0.006  -0.007   0.000  -0.010  -0.009  -0.001  -0.001  -0.000
 -0.000  -0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.002  -0.001  -0.001  -0.001  -0.000  -0.000  -0.000
  0.000  -0.005   0.001   0.002   0.000  -0.000  -0.001  -0.000  -0.002  -0.002   0.002  -0.003  -0.001  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.002   0.002   0.001   0.001  -0.000  -0.000   0.001   0.000
  0.000  -0.002   0.001   0.001   0.000  -0.000  -0.001  -0.000  -0.002  -0.002   0.002   0.000  -0.001  -0.001  -0.000   0.000
 -0.000  -0.001   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.001  -0.002  -0.000  -0.000  -0.000
 -0.004   0.066  -0.059  -0.064   0.023   0.019   0.029  -0.002   0.055   0.038  -0.057   0.036   0.025   0.010   0.007  -0.004
 -0.002   0.050  -0.022  -0.037   0.016   0.008   0.015  -0.006  -0.018   0.078  -0.050   0.040   0.028  -0.002   0.016  -0.012
  0.001   0.036  -0.044  -0.045   0.029   0.016   0.017  -0.007   0.077   0.041  -0.000   0.007   0.011   0.011   0.009   0.002
  0.004  -0.151   0.119   0.097   0.036  -0.036  -0.032  -0.018  -0.047  -0.144   0.047  -0.120  -0.057  -0.007  -0.023   0.006
 -0.003  -0.052   0.007   0.021   0.028  -0.003  -0.005  -0.010  -0.014  -0.014  -0.023  -0.040   0.002  -0.001  -0.002  -0.003
 -0.005  -0.061  -0.028  -0.040   0.016   0.009   0.012  -0.005  -0.019   0.020   0.004   0.012   0.002  -0.002   0.004   0.002
 -0.001  -0.053  -0.008   0.027   0.003   0.002  -0.007  -0.001   0.052  -0.021   0.041  -0.001  -0.010   0.006  -0.004   0.004
  0.005  -0.073   0.064   0.069  -0.020  -0.020  -0.030   0.002  -0.055  -0.039   0.061  -0.037  -0.024  -0.010  -0.007   0.003
  0.004  -0.039   0.022   0.044  -0.020  -0.008  -0.017   0.008   0.023  -0.081   0.055  -0.039  -0.026   0.001  -0.017   0.013
  0.000  -0.044   0.047   0.051  -0.031  -0.018  -0.019   0.007  -0.081  -0.037   0.003  -0.005  -0.006  -0.012  -0.009  -0.001
 -0.006   0.164  -0.127  -0.108  -0.048   0.039   0.036   0.021   0.053   0.152  -0.050   0.128   0.056   0.009   0.025  -0.006
 -0.000   0.038  -0.009  -0.024  -0.032   0.004   0.006   0.011   0.015   0.016   0.025   0.040  -0.006   0.003   0.003   0.004
  0.007   0.068   0.026   0.040  -0.015  -0.009  -0.012   0.005   0.022  -0.018  -0.000  -0.010   0.004   0.002  -0.003  -0.002
  0.000   0.050   0.007  -0.030   0.002  -0.002   0.008  -0.001  -0.054   0.022  -0.045  -0.006   0.017  -0.006   0.004  -0.004


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -52.84     21.47
 species Ce NT=   1 L=   0     0.985    -0.069
 species Ce NT=   1 L=   1     0.968     0.042
 species Ce NT=   1 L=   2     0.722    -0.758
 species Ce NT=   1 L=   3     0.936     0.937
 species O  NT=   2 L=   0     0.901    -0.968
 species O  NT=   2 L=   1     0.851    -0.936



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.075   5.798   1.158   0.958   9.990
    2        1.972   5.731   0.437   0.521   8.660
    3        2.042   5.810   1.024   0.922   9.798
    4        2.000   5.795   0.716   0.612   9.123
    5        2.067   5.803   1.181   1.601  10.652
    6        2.079   5.818   1.197   1.001  10.095
    7        2.054   5.774   1.043   3.769  12.640
    8        2.033   5.817   0.989   0.711   9.550
    9        2.758   5.433   3.532   2.480  14.202
   10        2.155   5.810   1.038   1.029  10.032
   11        2.080   5.812   0.916   1.093   9.902
   12        2.027   5.811   1.058   0.699   9.595
   13        2.047   5.792   1.173   1.058  10.069
   14        2.086   5.764   0.792   0.859   9.501
   15        2.033   5.801   0.734   0.730   9.299
   16        2.075   5.781   1.437   1.206  10.499
   17        3.054   5.807   4.441  14.314  27.616
   18        2.107   5.801   0.783   0.731   9.422
   19        2.017   5.824   0.911   0.637   9.387
   20        2.268   5.800   1.506   2.385  11.959
   21        2.282   5.663   0.947   1.003   9.895
   22        2.090   5.811   1.160   1.075  10.136
   23        1.923   2.565   0.419   0.538   5.446
   24        2.058   5.793   1.286   1.149  10.285
   25        2.068   5.832   1.282   1.143  10.325
   26        2.055   5.807   1.104   0.692   9.659
   27        2.036   5.816   0.961   0.699   9.512
   28        2.059   5.815   1.404   1.130  10.409
   29        2.109   5.748   0.991   1.002   9.849
   30        2.333   5.713   0.866   1.593  10.504
   31        2.038   5.824   1.052   0.770   9.683
   32        2.036   5.824   0.815   0.621   9.296
   33        1.613   3.239   0.000   0.000   4.852
   34        1.613   3.545   0.000   0.000   5.158
   35        1.628   3.477   0.000   0.000   5.105
   36        1.616   3.439   0.000   0.000   5.055
   37        1.600   3.325   0.000   0.000   4.925
   38        1.614   3.562   0.000   0.000   5.175
   39        1.620   3.538   0.000   0.000   5.158
   40        1.615   3.129   0.000   0.000   4.744
   41        1.596   3.505   0.000   0.000   5.100
   42        1.628   3.352   0.000   0.000   4.980
   43        1.631   3.648   0.000   0.000   5.279
   44        1.614   3.395   0.000   0.000   5.009
   45        1.606   3.525   0.000   0.000   5.131
   46        1.619   3.435   0.000   0.000   5.054
   47        1.630   3.478   0.000   0.000   5.109
   48        1.605   3.427   0.000   0.000   5.032
   49        1.604   3.543   0.000   0.000   5.147
   50        1.613   3.475   0.000   0.000   5.088
   51        1.610   3.561   0.000   0.000   5.170
   52        1.608   3.448   0.000   0.000   5.055
   53        1.592   3.262   0.000   0.000   4.854
   54        1.633   3.381   0.000   0.000   5.015
   55        1.604   3.482   0.000   0.000   5.087
   56        1.609   3.590   0.000   0.000   5.200
   57        1.605   3.363   0.000   0.000   4.969
   58        1.600   3.363   0.000   0.000   4.963
   59        1.600   3.327   0.000   0.000   4.927
   60        1.594   3.360   0.000   0.000   4.953
   61        1.599   3.358   0.000   0.000   4.957
   62        1.608   3.461   0.000   0.000   5.069
   63        1.612   3.432   0.000   0.000   5.044
   64        1.627   3.401   0.000   0.000   5.028
   65        1.596   3.358   0.000   0.000   4.954
   66        1.612   3.406   0.000   0.000   5.017
   67        1.616   3.575   0.000   0.000   5.190
   68        1.615   3.511   0.000   0.000   5.125
   69        1.617   3.496   0.000   0.000   5.112
   70        1.598   3.299   0.000   0.000   4.898
   71        1.620   3.490   0.000   0.000   5.110
   72        1.683   3.297   0.000   0.000   4.980
   73        1.591   3.339   0.000   0.000   4.930
   74        1.606   3.518   0.000   0.000   5.124
   75        1.597   3.384   0.000   0.000   4.981
   76        1.602   3.416   0.000   0.000   5.018
   77        1.607   3.464   0.000   0.000   5.071
   78        1.598   3.393   0.000   0.000   4.992
   79        1.607   3.470   0.000   0.000   5.076
   80        1.633   3.559   0.000   0.000   5.192
   81        1.624   3.585   0.000   0.000   5.209
   82        1.604   3.387   0.000   0.000   4.991
   83        1.637   3.538   0.000   0.000   5.176
   84        1.625   3.440   0.000   0.000   5.065
   85        1.597   3.231   0.000   0.000   4.828
   86        1.586   3.372   0.000   0.000   4.958
   87        1.612   3.544   0.000   0.000   5.156
   88        1.624   3.330   0.000   0.000   4.955
   89        1.608   3.548   0.000   0.000   5.156
   90        1.625   3.539   0.000   0.000   5.164
   91        1.601   3.434   0.000   0.000   5.035
   92        1.621   3.498   0.000   0.000   5.118
   93        1.599   3.491   0.000   0.000   5.090
   94        1.612   3.452   0.000   0.000   5.063
   95        1.585   3.117   0.000   0.000   4.702
--------------------------------------------------
tot        169.639 398.097  38.354  48.729 654.820



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.005  -0.007  -0.015   0.028   0.000
    2        0.002  -0.005  -0.011   0.028   0.014
    3       -0.001  -0.010   0.007   0.018   0.013
    4        0.005  -0.022  -0.041  -0.030  -0.088
    5       -0.001  -0.002  -0.013  -0.107  -0.124
    6       -0.005  -0.011  -0.005  -0.014  -0.034
    7       -0.002   0.005  -0.005   0.550   0.548
    8       -0.002  -0.007  -0.009   0.017  -0.001
    9       -0.087  -0.006  -0.003   0.079  -0.018
   10        0.012   0.001   0.001   0.100   0.115
   11        0.012  -0.000   0.011   0.093   0.115
   12       -0.001  -0.002  -0.005   0.009   0.001
   13        0.001   0.010  -0.002   0.044   0.053
   14        0.006  -0.002   0.013   0.063   0.079
   15        0.011   0.002  -0.034  -0.000  -0.021
   16        0.001  -0.007  -0.004  -0.010  -0.020
   17       -0.146   0.008   0.113   0.141   0.116
   18        0.005   0.004  -0.013  -0.001  -0.006
   19        0.000   0.003  -0.011  -0.005  -0.013
   20       -0.039  -0.001  -0.010  -0.146  -0.195
   21        0.009  -0.013  -0.022  -0.035  -0.061
   22       -0.001   0.001  -0.009  -0.019  -0.027
   23        0.018   0.439  -0.020   0.059   0.497
   24        0.001   0.018  -0.002   0.038   0.056
   25        0.001   0.004   0.002   0.038   0.045
   26       -0.004  -0.007  -0.024  -0.015  -0.049
   27        0.001  -0.002  -0.022  -0.015  -0.037
   28        0.003   0.005  -0.009   0.015   0.014
   29        0.004  -0.015   0.007  -0.118  -0.122
   30        0.000   0.019   0.015  -0.028   0.005
   31       -0.002  -0.008  -0.014   0.006  -0.018
   32        0.002  -0.026  -0.019   0.022  -0.021
   33        0.013   0.592   0.000   0.000   0.605
   34       -0.000  -0.027   0.000   0.000  -0.027
   35       -0.002  -0.103   0.000   0.000  -0.104
   36        0.001   0.009   0.000   0.000   0.010
   37       -0.000   0.028   0.000   0.000   0.028
   38        0.001   0.027   0.000   0.000   0.028
   39        0.000  -0.010   0.000   0.000  -0.010
   40       -0.002   0.047   0.000   0.000   0.046
   41        0.001   0.007   0.000   0.000   0.008
   42        0.000   0.002   0.000   0.000   0.002
   43        0.001   0.073   0.000   0.000   0.074
   44       -0.002  -0.020   0.000   0.000  -0.022
   45        0.001   0.015   0.000   0.000   0.016
   46       -0.008  -0.271   0.000   0.000  -0.279
   47        0.000  -0.026   0.000   0.000  -0.026
   48        0.001   0.044   0.000   0.000   0.046
   49       -0.001  -0.039   0.000   0.000  -0.040
   50        0.001  -0.038   0.000   0.000  -0.038
   51       -0.000  -0.016   0.000   0.000  -0.016
   52       -0.001  -0.084   0.000   0.000  -0.085
   53        0.000  -0.072   0.000   0.000  -0.072
   54       -0.003  -0.087   0.000   0.000  -0.090
   55       -0.000  -0.071   0.000   0.000  -0.072
   56        0.000  -0.039   0.000   0.000  -0.039
   57        0.001   0.007   0.000   0.000   0.008
   58        0.001  -0.010   0.000   0.000  -0.009
   59        0.003   0.182   0.000   0.000   0.185
   60        0.001   0.031   0.000   0.000   0.033
   61        0.000   0.047   0.000   0.000   0.047
   62       -0.003  -0.216   0.000   0.000  -0.219
   63       -0.002  -0.008   0.000   0.000  -0.010
   64       -0.008  -0.316   0.000   0.000  -0.324
   65        0.001  -0.003   0.000   0.000  -0.002
   66       -0.005  -0.232   0.000   0.000  -0.237
   67       -0.000   0.011   0.000   0.000   0.011
   68        0.002  -0.040   0.000   0.000  -0.039
   69        0.000  -0.009   0.000   0.000  -0.009
   70       -0.002   0.004   0.000   0.000   0.002
   71       -0.002  -0.071   0.000   0.000  -0.073
   72       -0.016  -0.146   0.000   0.000  -0.162
   73       -0.000   0.022   0.000   0.000   0.022
   74       -0.000   0.014   0.000   0.000   0.014
   75        0.012   0.207   0.000   0.000   0.219
   76        0.001   0.113   0.000   0.000   0.114
   77        0.000   0.057   0.000   0.000   0.057
   78        0.003   0.136   0.000   0.000   0.139
   79        0.000  -0.032   0.000   0.000  -0.032
   80       -0.001  -0.010   0.000   0.000  -0.011
   81       -0.000  -0.037   0.000   0.000  -0.038
   82        0.001   0.037   0.000   0.000   0.038
   83       -0.000  -0.036   0.000   0.000  -0.036
   84       -0.001  -0.021   0.000   0.000  -0.022
   85        0.002   0.046   0.000   0.000   0.048
   86        0.001  -0.026   0.000   0.000  -0.025
   87        0.000  -0.017   0.000   0.000  -0.017
   88        0.000  -0.008   0.000   0.000  -0.007
   89        0.000   0.011   0.000   0.000   0.011
   90       -0.001  -0.067   0.000   0.000  -0.068
   91       -0.000   0.015   0.000   0.000   0.014
   92        0.000  -0.012   0.000   0.000  -0.011
   93        0.001   0.005   0.000   0.000   0.006
   94       -0.001  -0.017   0.000   0.000  -0.018
   95        0.002  -0.232   0.000   0.000  -0.231
--------------------------------------------------
tot         -0.209  -0.316  -0.153   0.804   0.125

    CHARGE:  cpu time      0.0781: real time      0.0787
    FORLOC:  cpu time      0.0157: real time      0.0157
    FORHF :  cpu time     55.2921: real time     55.3252
    FORNL :  cpu time      0.6431: real time      0.6449
    STRESS:  cpu time      1.9412: real time      1.9433
    FORCOR:  cpu time      0.2723: real time      0.2728
    FORHAR:  cpu time      0.0276: real time      0.0276
    MIXING:  cpu time      0.0011: real time      0.0013
    OFIELD:  cpu time      0.0013: real time      0.0013

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -17898.31543-17834.89882-18167.78815   600.59262   690.01928   -82.91440
  Hartree  4284.74923  4636.83046  4831.08409   533.95364   283.51139  -103.82377
  E(xc)   -2793.26724 -2794.50339 -2793.16627     2.68826     1.92040    -0.42019
  Local   -1617.41874 -2168.32873 -1985.37282 -1045.46927  -925.77703   109.60555
  n-local  1487.34826  1511.58858  1515.74503     7.12107   -26.46236     1.31413
  augment  -151.07994  -144.94571  -137.33854    23.40110    -4.95123     3.44225
  Kinetic 15181.49768 15149.82061 15128.71700    12.26834    20.20216    29.57080
  Fock    -1033.09390 -1036.84776 -1032.97902   -16.30542    -4.66758    -5.81643
  -------------------------------------------------------------------------------------
  Total    1820.59201  1678.88733  1719.07342   118.25033    33.79503   -49.04206
  in kB    2360.25497  2176.54595  2228.64407   153.30229    43.81261   -63.57919
  external pressure =     2255.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.472E+02 -.789E+01 0.123E+02   -.121E+02 0.183E+02 0.712E+02   -.105E+01 0.247E+00 -.216E+00   -.360E+02 -.112E+02 -.831E+02
   -.105E+03 0.114E+03 -.545E+02   0.697E+02 -.741E+02 0.998E+02   0.246E+00 0.154E+01 0.175E+00   0.324E+02 -.439E+02 -.442E+02
   -.223E+03 -.612E+02 0.335E+02   0.194E+03 0.628E+02 -.124E+02   0.349E+01 0.118E+01 0.885E+00   0.294E+02 -.281E+00 -.263E+02
   0.130E+02 -.124E+02 0.985E+02   -.623E+02 0.282E+02 -.267E+02   0.526E+00 0.112E+00 0.270E-01   0.478E+02 -.176E+02 -.720E+02
   0.148E+03 0.107E+03 -.797E+02   -.112E+03 0.125E+02 0.209E+03   -.332E+01 -.377E-01 0.411E+01   -.337E+02 -.125E+03 -.125E+03
   0.681E+02 0.129E+03 -.620E+02   -.111E+03 -.121E+03 0.143E+03   -.137E+01 -.427E+01 0.413E+00   0.385E+02 -.850E+01 -.789E+02
   -.111E+03 -.212E+03 0.664E+02   0.860E+02 0.179E+03 -.420E+02   0.242E+01 0.235E+01 -.233E+01   0.250E+02 0.370E+02 -.244E+02
   0.991E+02 -.427E+02 0.147E+03   -.656E+02 0.105E+03 -.888E+02   -.141E+01 0.280E+01 0.966E+00   -.324E+02 -.658E+02 -.615E+02
   -.990E+03 0.961E+03 0.842E+02   0.514E+03 -.493E+03 -.695E+02   0.398E+02 -.444E+02 0.313E+01   0.496E+03 -.495E+03 -.266E+02
   -.601E+02 0.957E+02 -.115E+03   0.757E+01 -.836E+02 0.152E+03   -.292E+01 -.146E+00 0.255E+01   0.566E+02 -.142E+02 -.364E+02
   -.195E+02 0.490E+01 -.676E+02   0.169E+02 0.229E+02 0.484E+00   -.113E+01 -.235E+00 0.119E+01   0.486E+00 -.235E+02 0.684E+02
   -.515E+02 -.477E+02 0.129E+03   0.180E+02 0.909E+02 -.180E+03   -.185E+01 0.317E+01 -.302E+01   0.390E+02 -.440E+02 0.530E+02
   -.153E+03 0.426E+02 0.363E+02   0.133E+03 -.556E+02 -.561E+02   0.707E-01 -.141E+01 -.158E+01   0.221E+02 0.139E+02 0.231E+02
   0.526E+02 0.192E+02 -.924E+02   -.179E+02 -.277E+02 0.146E+03   -.641E+00 0.306E+00 0.106E+01   -.348E+02 0.894E+01 -.472E+02
   -.119E+03 -.104E+03 0.417E+02   0.162E+03 -.111E+02 0.498E+02   0.190E+00 -.327E+00 0.487E+00   -.375E+02 0.118E+03 -.886E+02
   0.192E+03 0.673E+02 -.128E+03   -.847E+02 0.204E+02 0.196E+03   0.428E+00 -.381E+00 0.622E+01   -.109E+03 -.861E+02 -.720E+02
   0.312E+03 -.336E+03 0.140E+03   -.579E+03 0.591E+03 -.120E+03   0.130E+03 -.126E+03 0.158E+02   0.705E+02 -.617E+02 -.267E+02
   -.347E+02 -.101E+03 0.136E+03   -.191E+02 -.176E+02 -.124E+03   0.169E+01 0.170E+01 -.327E+00   0.441E+02 0.113E+03 -.189E+02
   0.213E+03 0.912E+02 -.603E+02   -.210E+03 -.596E+02 -.512E+01   -.217E+01 -.404E+00 0.200E+00   -.182E+01 -.337E+02 0.665E+02
   0.144E+03 0.184E+03 -.260E+03   -.940E+02 0.577E+02 0.507E+02   -.341E+01 0.265E+01 0.381E+01   -.540E+02 -.243E+03 0.207E+03
   -.229E+03 -.817E+02 -.162E+03   0.766E+02 -.274E+01 -.410E+02   0.138E+01 -.412E+00 -.581E+00   0.151E+03 0.893E+02 0.202E+03
   -.205E+03 -.126E+03 -.500E+02   0.186E+03 0.805E+02 0.196E+02   0.610E+00 0.264E+01 0.252E+01   0.290E+02 0.401E+02 0.322E+02
   0.936E+02 0.123E+03 -.106E+02   -.601E+02 -.919E+02 -.392E+02   -.664E+00 0.289E+01 0.396E+01   -.346E+02 -.354E+02 0.491E+02
   -.556E+02 0.125E+03 0.303E+02   0.534E+02 -.352E+02 -.806E+02   0.131E+01 -.893E+00 -.338E+01   0.410E+01 -.929E+02 0.533E+02
   -.190E+03 0.146E+02 -.711E+01   0.167E+03 0.843E+00 -.159E+02   0.101E+01 0.152E+01 0.286E+01   0.257E+02 -.169E+02 0.203E+02
   0.200E+03 -.103E+03 0.406E+01   -.183E+03 0.310E+02 0.454E+02   -.372E+01 0.228E+01 0.346E+00   -.147E+02 0.722E+02 -.485E+02
   0.193E+03 -.830E+02 -.130E+02   -.692E+02 0.237E+02 -.671E+02   0.949E-01 0.486E+00 0.159E+01   -.129E+03 0.587E+02 0.751E+02
   0.103E+03 0.656E+02 -.977E+02   -.761E+02 -.181E+03 -.345E+01   0.242E+00 -.512E+01 -.460E+00   -.291E+02 0.119E+03 0.101E+03
   0.234E+03 0.132E+02 0.762E+01   -.220E+03 0.623E+02 -.669E+02   -.558E+01 0.410E+01 -.175E+01   -.142E+02 -.822E+02 0.567E+02
   -.574E+02 0.177E+02 -.781E+02   0.743E+02 -.547E+02 0.244E+02   0.400E+01 -.352E+01 0.347E+00   -.167E+02 0.414E+02 0.524E+02
   -.733E+02 -.106E+03 -.522E+02   0.112E+03 0.281E+02 0.394E+02   0.348E+01 -.535E+00 0.155E-01   -.426E+02 0.825E+02 0.162E+02
   0.265E+02 -.101E+03 0.105E+03   -.698E+02 0.226E+02 -.129E+03   -.163E+00 -.973E+00 -.138E+01   0.411E+02 0.870E+02 0.221E+02
   0.446E+02 0.422E+02 0.570E+02   -.359E+02 -.408E+02 -.733E+02   0.342E+00 0.122E+01 0.111E+01   -.880E+01 -.384E+01 0.146E+02
   0.218E+02 0.194E+01 -.123E+02   0.457E+02 -.706E+02 0.762E+01   -.363E+01 -.245E+01 -.206E+00   -.620E+02 0.703E+02 0.659E+01
   0.802E+02 0.610E+02 -.515E+02   -.222E+02 -.633E+02 -.122E+02   -.935E+00 0.396E+01 0.167E+01   -.575E+02 -.558E+01 0.630E+02
   -.574E+02 0.105E+03 0.468E+02   0.141E+02 -.156E+03 -.669E+02   -.337E+01 0.103E+02 -.223E+00   0.452E+02 0.375E+02 0.178E+02
   -.213E+02 -.932E+01 0.218E+02   0.162E+02 -.458E+01 -.299E+02   -.253E+01 0.346E+01 -.327E+00   0.887E+01 0.111E+02 0.833E+01
   0.126E+03 0.645E+02 0.662E+02   -.830E+02 0.126E+02 -.940E+02   -.424E+00 0.255E+01 0.514E+00   -.443E+02 -.806E+02 0.241E+02
   -.620E+01 0.959E+02 0.918E+02   -.259E+02 -.919E+02 -.130E+03   0.350E+00 0.488E+01 0.132E+01   0.280E+02 -.137E+02 0.331E+02
   -.782E+02 -.283E+02 0.292E+02   0.690E+02 0.902E+01 -.470E+02   0.720E+00 -.106E+01 0.234E+01   0.119E+02 0.211E+02 0.155E+02
   0.879E+02 -.615E+02 -.152E+03   -.109E+03 0.261E+02 0.972E+02   0.291E+01 -.269E+01 -.778E+01   0.169E+02 0.413E+02 0.679E+02
   0.965E+00 0.107E+03 0.666E+01   0.412E+01 -.764E+02 -.178E+02   0.340E+01 0.522E+01 -.219E+01   -.121E+02 -.404E+02 0.139E+02
   0.245E+02 -.411E+02 0.503E+01   -.196E+02 -.160E+02 -.503E+01   -.371E+01 -.110E+02 -.581E+01   -.114E+01 0.700E+02 0.563E+01
   0.290E+02 -.999E+02 0.910E+02   0.780E+02 0.145E+03 0.928E+01   -.450E+01 -.817E+01 -.206E+01   -.102E+03 -.352E+02 -.101E+03
   -.725E+02 0.809E+01 0.688E+02   0.775E+02 -.364E+02 -.763E+02   0.554E+01 0.728E+00 0.309E+01   -.634E+01 0.278E+02 0.274E+01
   -.125E+02 -.892E+02 0.170E+02   -.242E+02 0.130E+03 -.191E+02   0.514E+01 -.522E+01 0.318E+01   0.301E+02 -.332E+02 0.257E+00
   0.363E+02 0.631E+01 -.205E+02   -.478E+02 -.648E+02 -.321E+02   0.631E+01 -.483E+01 0.264E+01   0.656E+01 0.620E+02 0.490E+02
   -.298E+02 0.231E+02 -.127E+01   0.354E+02 -.402E+02 -.169E+02   0.750E+00 0.163E+01 -.297E+01   -.756E+01 0.136E+02 0.198E+02
   -.311E+02 0.351E+02 -.461E+02   0.365E+02 -.155E+02 0.234E+02   -.613E+01 -.260E+00 -.973E+00   0.173E+01 -.214E+02 0.257E+02
   -.434E+02 -.925E+02 -.175E+02   0.428E+02 0.133E+03 0.472E+02   -.819E+01 -.409E+01 -.315E+01   0.134E+02 -.314E+02 -.269E+02
   -.198E+02 -.568E+02 0.514E+02   0.308E+02 0.660E+02 -.343E+02   -.106E-01 -.659E+00 0.507E+01   -.992E+01 -.570E+01 -.234E+02
   0.220E+02 -.725E+02 0.199E+02   -.880E+02 0.349E+02 0.816E+01   -.125E+01 -.597E+01 -.518E+01   0.679E+02 0.455E+02 -.237E+02
   -.878E+01 0.152E+03 -.403E+02   -.242E+02 -.656E+02 0.497E+02   -.108E+01 0.759E+01 0.193E+01   0.412E+02 -.104E+03 -.753E+01
   -.630E+02 0.120E+03 0.272E+02   -.118E+02 -.102E+03 0.361E+02   0.826E+01 0.115E+02 -.426E+01   0.736E+02 -.322E+02 -.706E+02
   -.868E+02 -.639E+02 -.346E+02   0.630E+02 0.691E+02 0.297E+02   -.415E+01 -.456E+01 -.378E+01   0.307E+02 0.207E+01 0.713E+01
   0.598E+02 -.870E+02 0.493E+02   -.591E+02 0.836E+02 -.182E+01   -.225E+01 -.538E+00 0.952E+01   0.176E+01 0.583E+01 -.602E+02
   0.171E+02 0.151E+03 -.490E+02   0.874E+01 -.747E+02 -.480E+02   -.505E+00 0.664E+01 0.404E+00   -.304E+02 -.900E+02 0.989E+02
   0.991E+02 -.533E+02 -.293E+02   -.400E+02 0.585E+00 0.716E+02   0.516E+01 -.619E+00 -.425E+01   -.712E+02 0.566E+02 -.382E+02
   -.462E+02 -.178E+02 -.251E+02   0.330E+02 0.161E+02 0.206E+02   -.654E+01 -.349E+01 -.433E+01   0.205E+02 0.851E+01 0.113E+02
   0.459E+02 -.787E+02 0.795E+02   -.686E+02 -.364E+02 0.171E+02   0.576E+01 0.204E+01 0.420E+01   0.154E+02 0.118E+03 -.105E+03
   0.107E+02 0.635E+01 0.460E+01   -.679E+01 -.458E+02 -.821E+01   0.232E+01 0.252E+01 0.313E+01   -.738E+01 0.366E+02 0.322E-01
   0.131E+03 0.317E+02 0.483E+02   -.131E+03 -.217E+02 -.657E+01   0.165E+01 0.298E+01 0.603E+01   -.683E+01 -.134E+02 -.517E+02
   -.160E+02 -.107E+02 0.215E+02   0.223E+02 0.863E+02 0.379E+02   -.318E+01 -.538E+01 -.362E+00   -.398E+01 -.699E+02 -.598E+02
   -.606E+02 -.102E+03 -.310E+02   0.297E+02 0.133E+03 0.790E+02   0.827E+00 -.115E+02 -.252E+01   0.325E+02 -.146E+02 -.451E+02
   0.396E+02 0.170E+02 -.443E+01   -.140E+02 -.286E+00 0.455E+02   0.192E-01 0.451E+01 0.149E+01   -.293E+02 -.221E+02 -.456E+02
   0.384E+02 0.983E+01 0.106E+02   -.316E+02 0.145E+02 -.141E+02   -.103E+01 -.163E+01 -.108E+01   -.595E+01 -.231E+02 0.480E+01
   -.538E+02 0.989E+02 0.804E+02   0.908E+02 -.492E+02 -.274E+02   0.134E+01 0.673E+01 0.869E+01   -.331E+02 -.613E+02 -.660E+02
   -.584E+02 0.675E+02 0.283E+03   -.117E+02 0.718E+01 -.130E+03   -.387E+01 0.177E+01 0.765E+01   0.737E+02 -.759E+02 -.181E+03
   0.752E+02 -.524E+02 -.134E+03   -.684E+02 0.501E+02 0.140E+03   0.836E+01 -.382E+01 -.654E+01   -.177E+02 0.596E+01 0.655E+01
   -.938E+01 0.616E+00 -.528E+02   -.261E+02 -.360E+02 0.726E+02   -.143E+01 -.530E+00 0.377E+01   0.398E+02 0.370E+02 -.237E+02
   -.968E+02 0.105E+03 0.644E+02   0.890E+02 -.227E+02 -.900E+02   -.106E+01 0.443E+01 0.559E+01   0.103E+02 -.913E+02 0.182E+02
   -.214E+03 0.604E+02 -.375E+02   0.154E+03 -.258E+02 0.367E+02   -.424E+01 0.399E-01 0.559E+01   0.816E+02 -.344E+02 -.196E+01
   -.308E+02 -.210E+02 0.367E+01   0.325E+02 0.942E+00 -.134E+02   -.153E+01 0.110E+01 -.110E+01   0.194E+01 0.188E+02 0.999E+01
   -.838E+01 0.911E+01 -.444E+02   -.128E+02 0.990E+01 0.196E+02   0.822E+01 0.548E+00 -.551E+01   0.124E+02 -.200E+02 0.324E+02
   -.799E+02 0.360E+02 0.243E+02   0.881E+02 -.267E+02 -.528E+02   -.353E+01 -.954E-01 0.506E+01   -.282E+01 -.101E+02 0.226E+02
   -.885E+02 -.553E+02 -.658E+02   0.734E+02 0.656E+02 0.595E+02   -.125E+01 -.371E+01 -.853E+01   0.207E+02 -.335E+01 0.201E+02
   -.194E+02 0.691E+02 -.509E+02   0.724E+02 -.151E+03 0.127E+03   -.104E+02 0.439E+01 -.314E+01   -.396E+02 0.815E+02 -.750E+02
   -.287E+02 0.651E+02 0.327E+02   0.549E+02 -.776E+02 0.807E+01   0.355E+00 0.489E+01 0.416E+01   -.285E+02 0.389E+01 -.461E+02
   0.224E+03 0.280E+01 -.338E+02   -.646E+02 0.472E+02 0.474E+00   0.579E+01 0.134E+01 -.133E+01   -.168E+03 -.518E+02 0.366E+02
   0.288E+02 -.171E+03 -.674E+01   -.768E+02 -.706E+01 -.663E+02   0.759E+01 -.386E+01 0.345E+01   0.407E+02 0.188E+03 0.701E+02
   -.644E+02 -.167E+02 0.356E+02   0.553E+02 0.134E+02 -.441E+02   -.259E+01 -.353E+01 0.421E+01   0.111E+02 0.629E+01 0.329E+01
   0.422E+02 0.860E+02 -.650E+02   -.324E+02 -.174E+02 -.137E+02   -.173E+01 0.452E+01 -.410E+01   -.520E+01 -.777E+02 0.830E+02
   -.447E+01 -.197E+02 -.192E+03   -.258E+02 0.444E+02 0.688E+02   0.490E+01 0.393E+00 -.429E+01   0.275E+02 -.257E+02 0.133E+03
   -.318E+02 -.466E+02 0.240E+00   0.224E+02 0.304E+02 -.168E+02   -.455E+01 -.175E+01 -.122E+01   0.123E+02 0.190E+02 0.191E+02
   -.424E+02 -.349E+02 0.208E+02   0.233E+02 0.215E+02 -.413E+02   -.809E+00 0.231E+01 0.166E+01   0.216E+02 0.124E+02 0.198E+02
   0.146E+02 0.152E+03 0.926E+01   0.325E+02 -.580E+02 0.607E+02   -.773E+00 0.289E+01 -.714E+00   -.476E+02 -.105E+03 -.733E+02
   -.104E+03 0.247E+02 -.816E+02   0.875E+02 0.943E+01 0.785E+02   -.889E+01 0.116E+01 -.603E+01   0.312E+02 -.331E+02 0.146E+02
   -.752E+02 -.238E+02 0.403E+02   0.416E+02 0.363E+02 -.198E+02   0.218E-01 -.150E+01 0.495E+01   0.353E+02 -.106E+02 -.267E+02
   0.167E+03 -.190E+02 0.630E+02   -.157E+03 -.187E+00 -.792E+02   0.197E+01 0.867E+00 0.394E+01   -.173E+02 0.210E+02 0.890E+01
   0.103E+03 -.937E+02 0.372E+02   -.749E+02 0.455E+02 -.832E+02   0.358E+01 -.449E+01 0.565E+01   -.351E+02 0.579E+02 0.378E+02
   0.295E+01 -.133E+03 -.103E+03   0.328E+02 0.800E+02 0.369E+02   0.107E+01 -.187E+01 -.800E+01   -.364E+02 0.622E+02 0.784E+02
   0.586E+02 0.118E+02 -.130E+02   -.289E+02 0.117E+02 0.158E+02   0.193E+01 0.113E+01 0.125E+01   -.320E+02 -.258E+02 -.226E+01
   0.712E+02 -.477E+02 -.367E+02   -.606E+02 0.612E+01 0.565E+02   0.384E+01 -.583E+01 -.564E+01   -.174E+02 0.506E+02 -.125E+02
   -.629E+02 0.542E+02 0.170E+02   0.883E+02 -.891E+02 -.190E+01   0.643E+00 0.140E+01 0.196E+01   -.240E+02 0.307E+02 -.191E+02
   -.456E+02 -.700E+02 0.623E+02   0.127E+02 0.158E+02 -.269E+02   -.915E+00 0.149E+01 -.465E+01   0.382E+02 0.557E+02 -.330E+02
 -----------------------------------------------------------------------------------------------
   -.609E+03 0.761E+03 -.162E+03   0.995E-13 -.503E-12 0.102E-11   0.160E+03 -.151E+03 0.407E+02   0.466E+03 -.608E+03 0.104E+03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.43914      0.22918     10.69572        -2.978424     -0.699210      0.152715
      8.08150      2.99444     10.69603        -2.399701     -2.286574      1.590847
      7.89717      0.06217      2.50962         5.621953      2.759077     -4.215637
      0.06729      0.17269     10.43927        -1.022381     -1.594516     -0.422884
      2.62346      2.86196     10.38752        -2.616160     -6.667052     10.309405
      5.78522      5.50009     10.64559        -6.098789     -6.906735      2.952185
      7.93158      7.78569     10.63585         3.904937      7.757460     -2.707966
      2.69925     10.65266      2.54913        -0.886108     -0.055832     -2.145998
      4.56083      3.48769      3.48769        59.814141    -73.419045     -8.518334
      8.12014      5.38868      2.25034         0.124253     -2.708526      3.980326
      5.45623     10.46055      5.21622        -3.876915      4.035355      3.085245
      7.85789      2.39236      5.47902         3.045829      3.513223     -2.384697
      7.99607      0.03914      7.89848         1.961890     -1.205180      1.444634
      0.14625      5.43521     10.72294        -0.972778      0.780557      8.484440
      2.59866      7.98872      0.10588         6.274418      2.756778      3.394961
      0.29747      2.53732      2.46029        -2.589991      0.931454      4.886453
      3.48769      4.56083      3.48769       -76.023591     75.970391      8.267640
      5.46558      7.96179      2.99303        -7.573493     -2.751985     -7.175066
      0.15579      0.09106      5.34023        -1.098855     -2.976101      1.668373
      2.92776      2.44802      5.29326        -8.934710      0.956454      3.444066
      5.15848      5.45045      5.68223         0.376483      4.210991     -1.719389
      7.66098      8.07845      5.03801        11.196268     -1.330096      5.559339
      2.90550      0.09879      8.26625        -1.973491     -1.333427      3.783735
      5.20391      2.78129      8.17291         3.208115     -4.345916     -1.417623
      7.90317      5.27650      7.77401         3.663202      0.782810      1.596318
      0.31417      7.98740      2.37158        -2.036552      2.700301      1.276030
      0.36552      5.60341      5.16995        -5.356656     -0.219022     -3.031498
      2.63899      8.44561      5.50197        -1.720571     -3.817465     -0.973135
      0.04382      2.81269      7.99476        -8.189097     -1.999212     -4.756629
      2.65864      5.51502      8.33190         5.214001      0.258408     -0.297017
      5.34315      7.98608      8.08528         0.787646      3.324988      3.586586
      0.09793      8.00716      8.26232        -2.101017      6.833889     -3.125681
      9.31733      4.30658      4.42381         0.306635     -1.165869     -0.455931
      1.10344      7.14437      3.96946         1.262364     -1.282729      1.825030
      1.42050      4.50259      6.57389        -0.658672     -3.513635      1.204100
      6.84609      6.52834      4.15160        -2.045794     -2.027512     -2.406418
      9.50053      9.40248      4.04259         0.783841      1.033823     -0.048391
      1.65261      1.12328      4.40171        -1.675760     -0.699269     -3.025225
      6.74884      4.09470      6.83544        -3.767105     -4.179065     -3.651461
      9.20186      6.96787      6.72631         3.594561      0.638918      0.506229
      1.30133      9.42373      6.62391        -0.776087      2.786761      4.483960
      9.36562      4.44821      9.45030        -3.308952     -4.139668      0.373252
      1.37215      6.89719      9.60714        -0.623729      0.367792     -0.788162
      1.45972      3.84016      1.53458         0.297438      0.862163     -2.583353
      3.71437      9.28260      3.89524         4.984741      0.221375     -1.073395
      6.50161      1.14435      3.60324        -0.797446      1.208871      1.836264
      3.87228      7.06895      6.95632         2.332465     -2.069849     -0.424361
      6.65970      9.53363      6.95787        -1.133659     -1.845458     -1.557277
      9.49270      1.54898      6.28081        -0.014487     -2.232122      2.080267
      3.98781      3.86307      9.52356         3.463855      4.177096     -0.640653
      6.62605      6.40550      9.08155         1.067552      2.648045     -0.337056
      9.67765      9.10010      9.58353         0.499452      1.042899     -1.427188
      1.31184      1.55899      8.80965         7.273593     -9.547337      4.187787
      6.50423      4.03869      1.48873         8.352987     -0.654185    -12.207297
      9.27262      6.83309      1.52485         2.109315      2.031824     -1.979247
      1.53422      9.26641      1.32839        -0.138189      1.553541     -1.835608
      4.24539      1.49884      6.90685        -5.327408     -6.194277      2.721152
      4.33873      9.29182      9.38347        -6.425067      3.207965     -0.602147
      7.00245      1.48255      9.39337        -0.227534      2.699963      1.969143
      4.13875      6.60130      1.62648        -0.820510      5.253954     -3.748264
      6.90631      9.49371      1.18176        -0.823820     -0.121674      0.113611
      9.62563      1.47387      1.32882        -4.724644     -0.058263     -2.955415
      3.85398      1.28717      1.30970        -1.378045     -0.595691     -0.694364
      6.44096      1.37000      1.29504         2.526379      2.221901      0.100424
      9.68618      4.00893      1.59191        -3.753477     -0.315116     -2.725312
      9.44187      1.52047      3.84068        -0.342781     -0.803317      0.123067
      0.98838      1.43522      1.06933         5.347704     -4.128433     -2.889642
      4.20289      3.84798      1.43566        -0.619461      0.444034    -19.866904
      6.61389      6.99552      1.04818        -1.363355     -0.799012      5.297462
      9.45714      9.75280      1.00780         2.720332      0.859676      0.595820
      3.91356      1.02718      4.25541         1.199142     -3.630618     -0.896011
      6.62031      3.78034      3.54910        16.495474      0.116159      3.657347
      9.29296      6.72203      4.07323         1.855878     -0.160403     -0.799158
      6.53657      1.26608      6.45660         0.631083     -0.462195      1.451595
      9.17752      4.26074      6.47299         1.294878     -1.067702     -0.023272
      9.15485      1.12305      8.96571         4.229745      2.676991      4.276736
      1.54285      6.58101      1.32775         1.522885      5.083322     -1.958883
      4.10737      9.64136      1.19821        -1.955517     -3.209707     -0.500225
      1.12188      3.72444      4.09368        -2.619167     -0.370617      2.018033
      3.95154      6.79566      4.31589         1.412356      5.633576      1.198297
      6.83278      9.58996      3.85419        -1.015137     -1.181464     -0.259927
      1.34137      1.68253      6.69357         2.696988     -4.270674     -0.206897
      3.84268      3.94780      6.40435         2.830552     -0.862160      5.443720
      6.82890      6.80869      6.60526        -2.407075      0.676811      1.299913
      9.30983      9.15425      6.76131         1.567053      1.362237      1.293680
      3.91676      1.54074      9.47135        -1.756403     -8.296602     -4.354492
      6.46460      3.83022      9.11203         4.136448      2.158744      4.793790
      9.14970      6.47796      9.33052         1.713946     -0.151446     -0.308535
      1.63350      9.40340      4.10724        -5.342055      2.758073     -2.683943
      1.51204      6.62776      7.03088        -3.438093      4.478116     -1.759291
      3.98754      9.24166      6.76094         0.412837      6.908247      3.579773
      1.10734      4.11931      9.24157        -0.271596     -1.265227      2.190706
      4.28307      6.69305      9.70159        -2.461845      2.315381      1.062205
      6.56483      9.94405      9.40565         2.041013     -2.700815     -1.666054
      1.45581      9.49919      9.50414         4.305519      3.317612     -2.915351
 -----------------------------------------------------------------------------------
    total drift:                                4.630950     11.983311    -13.678941


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1025.65942927 eV

  energy  without entropy=    -1025.62688953  energy(sigma->0) =    -1025.64315940



--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      4.0840: real time      4.0860


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0344: real time      0.0378
    FEWALD:  cpu time      0.0056: real time      0.0056

 real space projection operators:
  total allocation   :      64574.94 KBytes
  max/ min on nodes  :       4924.81       3647.12

    ORTHCH:  cpu time      0.2137: real time      0.2138
     LOOP+:  cpu time   1213.6890: real time   1214.9226


--------------------------------------- Ionic step        2  -------------------------------------------




--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2684: real time      0.2684
    SETDIJ:  cpu time      3.8055: real time      3.8074
     EDDAV:  cpu time     26.3054: real time     26.3235
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0821: real time      0.0821
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.4639: real time     30.4838

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.1927234E+04  (-0.4262841E+04)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part       54.0397827 magnetization       1.7970651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -14709.49374001
  -exchange      EXHF   =      1985.98077078
  -V(xc)+E(xc)   XCENC  =      1543.24595408
  PAW double counting   =     72290.61285135   -71892.49095871
  entropy T*S    EENTRO =        -0.05935302
  eigenvalues    EBANDS =     -3945.52638638
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       817.72198134 eV

  energy without entropy =      817.78133435  energy(sigma->0) =      817.75165784
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2860: real time      0.2968
    SETDIJ:  cpu time      3.8345: real time      3.8362
     EDDAV:  cpu time     26.9435: real time     26.9620
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1447: real time     31.1757

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.1147065E+04  (-0.2779771E+04)
 number of electron     761.9999997 magnetization       0.0000001
 augmentation part       43.6309650 magnetization       2.9920501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -14837.99722471
  -exchange      EXHF   =      1842.14597292
  -V(xc)+E(xc)   XCENC  =      1507.78636287
  PAW double counting   =     80759.51892850   -80630.96565103
  entropy T*S    EENTRO =        -0.02326007
  eigenvalues    EBANDS =     -4515.26065097
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -329.34267923 eV

  energy without entropy =     -329.31941916  energy(sigma->0) =     -329.33104919
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2955
    SETDIJ:  cpu time      3.8251: real time      3.8269
     EDDAV:  cpu time     27.1311: real time     27.1513
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3185: real time     31.3537

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.3226809E+03  (-0.2021313E+04)
 number of electron     761.9999997 magnetization       0.0000004
 augmentation part       27.6335420 magnetization       0.1149369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -14579.02912972
  -exchange      EXHF   =      1887.33511304
  -V(xc)+E(xc)   XCENC  =      1494.02528125
  PAW double counting   =     84070.86513696   -83996.78532138
  entropy T*S    EENTRO =        -0.04008844
  eigenvalues    EBANDS =     -5073.84737593
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -652.02354098 eV

  energy without entropy =     -651.98345254  energy(sigma->0) =     -652.00349676
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2968
    SETDIJ:  cpu time      3.8459: real time      3.8478
     EDDAV:  cpu time     26.2631: real time     26.2814
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0950: real time      0.0955
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.4864: real time     30.5239

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.5272729E+02  (-0.8482703E+03)
 number of electron     761.9999995 magnetization      -0.0000000
 augmentation part       12.9775990 magnetization       0.0946040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -14692.73139814
  -exchange      EXHF   =      1963.38010656
  -V(xc)+E(xc)   XCENC  =      1504.36233871
  PAW double counting   =     85558.23234309   -85396.69670395
  entropy T*S    EENTRO =        -0.02076173
  eigenvalues    EBANDS =     -5186.72960132
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -704.75083353 eV

  energy without entropy =     -704.73007180  energy(sigma->0) =     -704.74045266
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2945
    SETDIJ:  cpu time      3.8305: real time      3.8324
     EDDAV:  cpu time     27.3270: real time     27.3464
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5157: real time     31.5524

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.2413486E+02  (-0.4616991E+03)
 number of electron     761.9999994 magnetization       0.0000002
 augmentation part       11.1531679 magnetization       0.2511796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -14674.19488807
  -exchange      EXHF   =      2020.20537165
  -V(xc)+E(xc)   XCENC  =      1520.04752130
  PAW double counting   =     83989.60079121   -83693.80673264
  entropy T*S    EENTRO =        -0.00472738
  eigenvalues    EBANDS =     -5387.91614981
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -680.61597049 eV

  energy without entropy =     -680.61124311  energy(sigma->0) =     -680.61360680
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.8189: real time      3.8210
     EDDAV:  cpu time     26.4615: real time     26.4808
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.6571: real time     30.6786

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.1493615E+03  (-0.7024442E+03)
 number of electron     761.9999994 magnetization      -0.0000000
 augmentation part       15.8497449 magnetization       0.4963469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15332.80825802
  -exchange      EXHF   =      2086.60166642
  -V(xc)+E(xc)   XCENC  =      1544.99140491
  PAW double counting   =     87285.21221856   -86984.14822322
  entropy T*S    EENTRO =        -0.02931293
  eigenvalues    EBANDS =     -4975.24981107
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -829.97747210 eV

  energy without entropy =     -829.94815918  energy(sigma->0) =     -829.96281564
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2959
    SETDIJ:  cpu time      3.8070: real time      3.8088
     EDDAV:  cpu time     27.0843: real time     27.1047
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2514: real time     31.2890

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1742732E+03  (-0.3539656E+03)
 number of electron     761.9999993 magnetization       0.0000002
 augmentation part        9.1493428 magnetization       0.3381940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15327.06914535
  -exchange      EXHF   =      2037.92250124
  -V(xc)+E(xc)   XCENC  =      1548.50557966
  PAW double counting   =     83775.81779160   -83411.80412596
  entropy T*S    EENTRO =        -0.01398164
  eigenvalues    EBANDS =     -4824.51569823
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -655.70423543 eV

  energy without entropy =     -655.69025379  energy(sigma->0) =     -655.69724461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2962
    SETDIJ:  cpu time      3.8322: real time      3.8342
     EDDAV:  cpu time     26.1636: real time     26.1808
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.3573: real time     30.3928

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.1040064E+03  (-0.4476732E+03)
 number of electron     761.9999993 magnetization      -0.0000002
 augmentation part        8.8558193 magnetization      -0.1850738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15524.27340704
  -exchange      EXHF   =      2048.90443400
  -V(xc)+E(xc)   XCENC  =      1551.45010309
  PAW double counting   =     89252.92105468   -88869.55766708
  entropy T*S    EENTRO =        -0.02131691
  eigenvalues    EBANDS =     -4764.58670543
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -759.71066145 eV

  energy without entropy =     -759.68934454  energy(sigma->0) =     -759.70000299
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2848: real time      0.2943
    SETDIJ:  cpu time      3.8306: real time      3.8324
     EDDAV:  cpu time     26.3243: real time     26.3413
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.5199: real time     30.5482

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.2458187E+02  (-0.4929201E+03)
 number of electron     761.9999994 magnetization       0.0000003
 augmentation part        4.4966083 magnetization       1.1413182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15401.91128691
  -exchange      EXHF   =      2042.21332576
  -V(xc)+E(xc)   XCENC  =      1550.25250908
  PAW double counting   =     87855.10029180   -87452.46264795
  entropy T*S    EENTRO =        -0.00069461
  eigenvalues    EBANDS =     -4922.93687455
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -784.29253413 eV

  energy without entropy =     -784.29183952  energy(sigma->0) =     -784.29218683
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2980
    SETDIJ:  cpu time      3.8058: real time      3.8076
     EDDAV:  cpu time     25.9228: real time     25.9396
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.0898: real time     30.1262

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.4182299E+02  (-0.5303979E+03)
 number of electron     761.9999993 magnetization      -0.0000001
 augmentation part        7.1277353 magnetization       0.7541271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15598.71845807
  -exchange      EXHF   =      2058.53413424
  -V(xc)+E(xc)   XCENC  =      1552.23996187
  PAW double counting   =     96883.32691725   -96454.40194003
  entropy T*S    EENTRO =        -0.00083852
  eigenvalues    EBANDS =     -4812.54814262
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -826.11552262 eV

  energy without entropy =     -826.11468410  energy(sigma->0) =     -826.11510336
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2964
    SETDIJ:  cpu time      3.8259: real time      3.8278
     EDDAV:  cpu time     26.2205: real time     26.2405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0772: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.4218: real time     30.4444

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.9113599E+02  (-0.3121516E+03)
 number of electron     761.9999992 magnetization       0.0000001
 augmentation part       -0.5887715 magnetization       0.8865878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15400.25165849
  -exchange      EXHF   =      2043.87290383
  -V(xc)+E(xc)   XCENC  =      1549.12580520
  PAW double counting   =     90102.13960283   -89654.62529565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4920.69373384
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -734.97953287 eV

  energy without entropy =     -734.97953287  energy(sigma->0) =     -734.97953287
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2956
    SETDIJ:  cpu time      3.7956: real time      3.7975
     EDDAV:  cpu time     26.0795: real time     26.0982
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0883: real time      0.0883
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.2462: real time     30.2822

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.6944417E+02  (-0.4475159E+03)
 number of electron     761.9999992 magnetization       0.0000001
 augmentation part        5.1926128 magnetization      -0.1717838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15558.86741798
  -exchange      EXHF   =      2063.30776999
  -V(xc)+E(xc)   XCENC  =      1551.38527179
  PAW double counting   =    101280.36725155  -100798.67715496
  entropy T*S    EENTRO =        -0.00607354
  eigenvalues    EBANDS =     -4887.38619791
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -804.42370781 eV

  energy without entropy =     -804.41763427  energy(sigma->0) =     -804.42067104
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2968: real time      0.2970
    SETDIJ:  cpu time      3.8121: real time      3.8141
     EDDAV:  cpu time     26.4875: real time     26.5077
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.6762: real time     30.6989

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.7941221E+01  (-0.6615068E+03)
 number of electron     761.9999992 magnetization      -0.0000000
 augmentation part        1.8657532 magnetization       0.4850082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15427.70395322
  -exchange      EXHF   =      2056.18067920
  -V(xc)+E(xc)   XCENC  =      1550.20822351
  PAW double counting   =     94125.50787604   -93676.52628385
  entropy T*S    EENTRO =        -0.00000682
  eigenvalues    EBANDS =     -4985.48430691
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -812.36492880 eV

  energy without entropy =     -812.36492198  energy(sigma->0) =     -812.36492539
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2948
    SETDIJ:  cpu time      3.8370: real time      3.8389
     EDDAV:  cpu time     26.1499: real time     26.1695
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.3468: real time     30.3826

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) : 0.6961735E+01  (-0.5022620E+03)
 number of electron     761.9999992 magnetization       0.0000001
 augmentation part        5.3471764 magnetization      -0.1413022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15577.83156926
  -exchange      EXHF   =      2058.36294819
  -V(xc)+E(xc)   XCENC  =      1551.21844967
  PAW double counting   =    105975.53143593  -105486.34089726
  entropy T*S    EENTRO =        -0.02408795
  eigenvalues    EBANDS =     -4871.77231666
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -805.40319410 eV

  energy without entropy =     -805.37910614  energy(sigma->0) =     -805.39115012
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2967
    SETDIJ:  cpu time      3.7960: real time      3.7978
     EDDAV:  cpu time     26.0683: real time     26.0868
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.2275: real time     30.2624

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.2818298E+02  (-0.5292126E+03)
 number of electron     761.9999991 magnetization       0.0000003
 augmentation part       -0.6474285 magnetization       0.1014259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15426.70485881
  -exchange      EXHF   =      2047.16326444
  -V(xc)+E(xc)   XCENC  =      1547.69483542
  PAW double counting   =     95275.29241380   -94811.01829066
  entropy T*S    EENTRO =        -0.00029888
  eigenvalues    EBANDS =     -4955.10012405
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -777.22021550 eV

  energy without entropy =     -777.21991662  energy(sigma->0) =     -777.22006606
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2955
    SETDIJ:  cpu time      3.8082: real time      3.8105
     EDDAV:  cpu time     26.0386: real time     26.0567
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.2059: real time     30.2425

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.4868255E+02  (-0.5538184E+03)
 number of electron     761.9999990 magnetization       0.0000000
 augmentation part        4.5839056 magnetization      -0.8624848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15565.83457257
  -exchange      EXHF   =      2061.96091303
  -V(xc)+E(xc)   XCENC  =      1550.06927885
  PAW double counting   =    108541.22109569  -108041.89734764
  entropy T*S    EENTRO =        -0.00370095
  eigenvalues    EBANDS =     -4916.87127188
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -825.90276222 eV

  energy without entropy =     -825.89906127  energy(sigma->0) =     -825.90091175
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2966
    SETDIJ:  cpu time      3.8245: real time      3.8261
     EDDAV:  cpu time     26.3933: real time     26.4112
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.5759: real time     30.6128

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) : 0.1030273E+01  (-0.8381545E+03)
 number of electron     761.9999992 magnetization       0.0000005
 augmentation part        0.6926672 magnetization      -0.6122534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15428.31335627
  -exchange      EXHF   =      2055.15455865
  -V(xc)+E(xc)   XCENC  =      1548.58309223
  PAW double counting   =     97779.18963641   -97335.53614885
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -4989.40311421
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -824.87248881 eV

  energy without entropy =     -824.87248879  energy(sigma->0) =     -824.87248880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2965
    SETDIJ:  cpu time      3.8383: real time      3.8400
     EDDAV:  cpu time     26.1044: real time     26.1229
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.3193: real time     30.3396

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.4539171E+02  (-0.4706840E+03)
 number of electron     761.9999992 magnetization       0.0000003
 augmentation part        2.4841815 magnetization      -0.8758244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15559.76465979
  -exchange      EXHF   =      2056.15886966
  -V(xc)+E(xc)   XCENC  =      1549.43516067
  PAW double counting   =    111547.19189605  -111046.49032891
  entropy T*S    EENTRO =        -0.00012019
  eigenvalues    EBANDS =     -4871.46443829
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -779.48077756 eV

  energy without entropy =     -779.48065737  energy(sigma->0) =     -779.48071746
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2955
    SETDIJ:  cpu time      3.8288: real time      3.8304
     EDDAV:  cpu time     26.3762: real time     26.3945
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5643: real time     30.5995

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) : 0.3618384E+02  (-0.4223180E+03)
 number of electron     761.9999989 magnetization       0.0000002
 augmentation part       -2.1300444 magnetization       0.1815605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15416.93327017
  -exchange      EXHF   =      2050.72603510
  -V(xc)+E(xc)   XCENC  =      1547.16437315
  PAW double counting   =    102166.61793728  -101680.54297700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4955.78188242
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -743.29694081 eV

  energy without entropy =     -743.29694081  energy(sigma->0) =     -743.29694081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2957
    SETDIJ:  cpu time      3.8251: real time      3.8269
     EDDAV:  cpu time     26.1282: real time     26.1458
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.3139: real time     30.3479

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.6987188E+02  (-0.5262301E+03)
 number of electron     761.9999988 magnetization      -0.0000017
 augmentation part        4.6616736 magnetization      -0.1868043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15577.49453570
  -exchange      EXHF   =      2061.01871183
  -V(xc)+E(xc)   XCENC  =      1549.76790912
  PAW double counting   =    114978.63615930  -114456.78009782
  entropy T*S    EENTRO =        -0.02145800
  eigenvalues    EBANDS =     -4913.74834781
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -813.16881584 eV

  energy without entropy =     -813.14735784  energy(sigma->0) =     -813.15808684
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2961
    SETDIJ:  cpu time      3.8217: real time      3.8229
     EDDAV:  cpu time     26.2319: real time     26.2485
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.4133: real time     30.4472

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.2091181E+02  (-0.8230876E+03)
 number of electron     761.9999987 magnetization      -0.0000013
 augmentation part       -0.3415710 magnetization      -0.1869069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15443.28767168
  -exchange      EXHF   =      2052.03244362
  -V(xc)+E(xc)   XCENC  =      1547.72908502
  PAW double counting   =    101961.09387811  -101506.80650397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4990.29469680
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -834.08062246 eV

  energy without entropy =     -834.08062246  energy(sigma->0) =     -834.08062246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2945
    SETDIJ:  cpu time      3.8147: real time      3.8161
     EDDAV:  cpu time     26.0032: real time     26.0181
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.1765: real time     30.2086

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) : 0.4203767E+02  (-0.4945221E+03)
 number of electron     761.9999993 magnetization       0.0000050
 augmentation part        2.6591263 magnetization      -0.0969935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15583.99518905
  -exchange      EXHF   =      2059.78185192
  -V(xc)+E(xc)   XCENC  =      1549.61474196
  PAW double counting   =    114894.16741532  -114383.81407909
  entropy T*S    EENTRO =        -0.02117062
  eigenvalues    EBANDS =     -4873.22936370
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -792.04295001 eV

  energy without entropy =     -792.02177939  energy(sigma->0) =     -792.03236470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2968: real time      0.2969
    SETDIJ:  cpu time      3.8287: real time      3.8304
     EDDAV:  cpu time     25.9602: real time     25.9776
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.1656: real time     30.1848

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.4207007E+02  (-0.4592797E+03)
 number of electron     761.9999990 magnetization      -0.0000011
 augmentation part       -2.2716413 magnetization       0.1988068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15435.30632315
  -exchange      EXHF   =      2051.31681097
  -V(xc)+E(xc)   XCENC  =      1547.11944342
  PAW double counting   =    102398.81848478  -101913.73771550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4943.63642463
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -749.97288085 eV

  energy without entropy =     -749.97288085  energy(sigma->0) =     -749.97288085
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2826: real time      0.2943
    SETDIJ:  cpu time      3.8317: real time      3.8336
     EDDAV:  cpu time     26.0690: real time     26.0864
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0778
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.2630: real time     30.2940

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.4998485E+02  (-0.4996085E+03)
 number of electron     761.9999985 magnetization      -0.0000059
 augmentation part        3.2610761 magnetization      -0.5983948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15558.85530067
  -exchange      EXHF   =      2062.91526702
  -V(xc)+E(xc)   XCENC  =      1549.79593171
  PAW double counting   =    114300.62892655  -113776.39918615
  entropy T*S    EENTRO =        -0.00000016
  eigenvalues    EBANDS =     -4923.49621377
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -799.95773222 eV

  energy without entropy =     -799.95773206  energy(sigma->0) =     -799.95773214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2954
    SETDIJ:  cpu time      3.8057: real time      3.8075
     EDDAV:  cpu time     26.4666: real time     26.4846
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6463: real time     30.6666

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.5178922E+02  (-0.8613982E+03)
 number of electron     761.9999965 magnetization      -0.0000100
 augmentation part        0.5866254 magnetization       0.0386121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15432.01450812
  -exchange      EXHF   =      2057.61704497
  -V(xc)+E(xc)   XCENC  =      1548.36629705
  PAW double counting   =    102021.62124700  -101562.60882227
  entropy T*S    EENTRO =        -0.00055484
  eigenvalues    EBANDS =     -5030.18050115
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -851.74695411 eV

  energy without entropy =     -851.74639927  energy(sigma->0) =     -851.74667669
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2954
    SETDIJ:  cpu time      3.8110: real time      3.8128
     EDDAV:  cpu time     26.0429: real time     26.0620
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.2142: real time     30.2508

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.1891312E+02  (-0.6403387E+03)
 number of electron     761.9999982 magnetization       0.0000224
 augmentation part        3.4577027 magnetization      -0.1096416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15594.59713170
  -exchange      EXHF   =      2058.86759411
  -V(xc)+E(xc)   XCENC  =      1549.83548830
  PAW double counting   =    114281.94860151  -113782.65590267
  entropy T*S    EENTRO =        -0.00064105
  eigenvalues    EBANDS =     -4891.68469072
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -832.83383898 eV

  energy without entropy =     -832.83319793  energy(sigma->0) =     -832.83351845
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2961
    SETDIJ:  cpu time      3.8090: real time      3.8104
     EDDAV:  cpu time     26.0592: real time     26.0792
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.2270: real time     30.2654

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.6118312E+02  (-0.5206123E+03)
 number of electron     761.9999978 magnetization      -0.0000224
 augmentation part       -2.4127754 magnetization       1.0783103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15429.99261481
  -exchange      EXHF   =      2050.37648690
  -V(xc)+E(xc)   XCENC  =      1546.98514585
  PAW double counting   =    100589.84990891  -100114.79190733
  entropy T*S    EENTRO =        -0.00648677
  eigenvalues    EBANDS =     -4959.52409662
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -771.65072061 eV

  energy without entropy =     -771.64423384  energy(sigma->0) =     -771.64747723
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2953
    SETDIJ:  cpu time      3.8279: real time      3.8299
     EDDAV:  cpu time     26.0127: real time     26.0303
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.2017: real time     30.2356

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.1054859E+02  (-0.4464164E+03)
 number of electron     762.0000084 magnetization       0.0000422
 augmentation part        1.8570668 magnetization       0.2850381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15520.78743022
  -exchange      EXHF   =      2062.92551510
  -V(xc)+E(xc)   XCENC  =      1549.19512084
  PAW double counting   =    111154.07661042  -110637.46332661
  entropy T*S    EENTRO =        -0.00117354
  eigenvalues    EBANDS =     -4935.59747020
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -782.19931097 eV

  energy without entropy =     -782.19813742  energy(sigma->0) =     -782.19872419
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2949
    SETDIJ:  cpu time      3.8293: real time      3.8314
     EDDAV:  cpu time     26.3664: real time     26.3859
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5560: real time     30.5913

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.5918689E+02  (-0.8030889E+03)
 number of electron     762.0000109 magnetization       0.0000304
 augmentation part       -0.7591595 magnetization       0.3969317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15396.53263737
  -exchange      EXHF   =      2058.34718025
  -V(xc)+E(xc)   XCENC  =      1547.85430077
  PAW double counting   =    102292.77125793  -101827.56688698
  entropy T*S    EENTRO =        -0.00446672
  eigenvalues    EBANDS =     -5061.70779001
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -841.38619888 eV

  energy without entropy =     -841.38173217  energy(sigma->0) =     -841.38396552
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2957
    SETDIJ:  cpu time      3.8557: real time      3.8575
     EDDAV:  cpu time     26.1432: real time     26.1611
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.3746: real time     30.3949

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.1637250E+01  (-0.5958411E+03)
 number of electron     761.9999983 magnetization      -0.0000648
 augmentation part        4.1672383 magnetization      -0.8074124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15594.04352264
  -exchange      EXHF   =      2061.74835210
  -V(xc)+E(xc)   XCENC  =      1549.70398772
  PAW double counting   =    117093.39113498  -116582.09051467
  entropy T*S    EENTRO =        -0.02395761
  eigenvalues    EBANDS =     -4917.16177173
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -843.02344860 eV

  energy without entropy =     -842.99949100  energy(sigma->0) =     -843.01146980
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2949
    SETDIJ:  cpu time      3.8073: real time      3.8092
     EDDAV:  cpu time     26.3601: real time     26.3792
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0868: real time      0.0868
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.5346: real time     30.5719

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.8032183E+02  (-0.5196340E+03)
 number of electron     761.9999627 magnetization      -0.0001243
 augmentation part       -1.5601711 magnetization      -1.6260237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15416.40429281
  -exchange      EXHF   =      2045.68581642
  -V(xc)+E(xc)   XCENC  =      1545.87839018
  PAW double counting   =    101950.85197134  -101470.81943248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4963.34691372
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -762.70161784 eV

  energy without entropy =     -762.70161784  energy(sigma->0) =     -762.70161784
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2947
    SETDIJ:  cpu time      3.8345: real time      3.8361
     EDDAV:  cpu time     26.1161: real time     26.1347
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.3248: real time     30.3458

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.1803433E+02  (-0.5006842E+03)
 number of electron     762.0000298 magnetization       0.0000938
 augmentation part        1.9813836 magnetization       0.2510327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15525.62244443
  -exchange      EXHF   =      2063.23277913
  -V(xc)+E(xc)   XCENC  =      1548.94024244
  PAW double counting   =    108365.97333788  -107858.78634604
  entropy T*S    EENTRO =        -0.02399910
  eigenvalues    EBANDS =     -4919.90236417
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -780.73595105 eV

  energy without entropy =     -780.71195195  energy(sigma->0) =     -780.72395150
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2951
    SETDIJ:  cpu time      3.8140: real time      3.8157
     EDDAV:  cpu time     26.4320: real time     26.4504
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.6060: real time     30.6401

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.6805585E+02  (-0.8154202E+03)
 number of electron     762.0000819 magnetization       0.0002398
 augmentation part        0.5588596 magnetization      -1.4538973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15404.50877309
  -exchange      EXHF   =      2058.61184201
  -V(xc)+E(xc)   XCENC  =      1548.35551293
  PAW double counting   =    100387.22913032   -99930.06710592
  entropy T*S    EENTRO =        -0.00129562
  eigenvalues    EBANDS =     -5053.86395158
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -848.79179770 eV

  energy without entropy =     -848.79050208  energy(sigma->0) =     -848.79114989
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2959
    SETDIJ:  cpu time      3.8176: real time      3.8192
     EDDAV:  cpu time     26.1393: real time     26.1593
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.3162: real time     30.3547

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) : 0.2207787E+02  (-0.5631235E+03)
 number of electron     761.9999817 magnetization      -0.0003024
 augmentation part        4.0883725 magnetization      -0.8556364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15575.49945042
  -exchange      EXHF   =      2059.41993577
  -V(xc)+E(xc)   XCENC  =      1550.01961307
  PAW double counting   =    111353.77646254  -110859.19317371
  entropy T*S    EENTRO =        -0.00146351
  eigenvalues    EBANDS =     -4900.68869223
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -826.71392523 eV

  energy without entropy =     -826.71246173  energy(sigma->0) =     -826.71319348
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.8046: real time      3.8065
     EDDAV:  cpu time     26.0682: real time     26.0852
       DOS:  cpu time      0.0015: real time      0.0014
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.2474: real time     30.2664

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.5406243E+02  (-0.5075079E+03)
 number of electron     761.9999299 magnetization      -0.0002301
 augmentation part       -2.3110693 magnetization      -0.8923942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15410.60788367
  -exchange      EXHF   =      2047.18096556
  -V(xc)+E(xc)   XCENC  =      1546.36518828
  PAW double counting   =     98594.16658715   -98122.93324183
  entropy T*S    EENTRO =        -0.01106101
  eigenvalues    EBANDS =     -4972.26489717
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -772.65149945 eV

  energy without entropy =     -772.64043843  energy(sigma->0) =     -772.64596894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2958
    SETDIJ:  cpu time      3.8357: real time      3.8375
     EDDAV:  cpu time     26.1810: real time     26.2001
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.3778: real time     30.4140

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.3137527E+02  (-0.4632225E+03)
 number of electron     761.9999249 magnetization      -0.0002480
 augmentation part        1.6989800 magnetization      -0.1932427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15536.57744340
  -exchange      EXHF   =      2063.39125471
  -V(xc)+E(xc)   XCENC  =      1548.93746793
  PAW double counting   =    109318.95529412  -108810.66921862
  entropy T*S    EENTRO =        -0.00533366
  eigenvalues    EBANDS =     -4933.51163095
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -804.02676662 eV

  energy without entropy =     -804.02143296  energy(sigma->0) =     -804.02409979
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2964
    SETDIJ:  cpu time      3.8026: real time      3.8043
     EDDAV:  cpu time     26.4837: real time     26.5011
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.6609: real time     30.6810

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.4728459E+02  (-0.8105368E+03)
 number of electron     762.0001960 magnetization       0.0007207
 augmentation part       -0.8544878 magnetization      -1.2593313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15417.43647203
  -exchange      EXHF   =      2061.29843281
  -V(xc)+E(xc)   XCENC  =      1548.54399272
  PAW double counting   =    100756.65210847  -100297.87534321
  entropy T*S    EENTRO =        -0.00003891
  eigenvalues    EBANDS =     -5047.94687920
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -851.31135610 eV

  energy without entropy =     -851.31131719  energy(sigma->0) =     -851.31133664
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2976
    SETDIJ:  cpu time      3.8184: real time      3.8202
     EDDAV:  cpu time     26.0819: real time     26.1003
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.2606: real time     30.2989

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) : 0.1997430E+02  (-0.5709068E+03)
 number of electron     762.0003421 magnetization      -0.0027011
 augmentation part        3.0250888 magnetization      -0.8344113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15588.43889372
  -exchange      EXHF   =      2062.26607870
  -V(xc)+E(xc)   XCENC  =      1550.08482423
  PAW double counting   =    115215.41942747  -114704.49514422
  entropy T*S    EENTRO =        -0.01627905
  eigenvalues    EBANDS =     -4911.60991298
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -831.33705632 eV

  energy without entropy =     -831.32077727  energy(sigma->0) =     -831.32891680
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2961
    SETDIJ:  cpu time      3.8086: real time      3.8102
     EDDAV:  cpu time     26.4691: real time     26.4887
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.6386: real time     30.6759

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.6049322E+02  (-0.5179688E+03)
 number of electron     762.0002279 magnetization       0.0008738
 augmentation part       -2.6439392 magnetization      -1.8872275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15433.51586756
  -exchange      EXHF   =      2051.61327967
  -V(xc)+E(xc)   XCENC  =      1547.11158890
  PAW double counting   =    101793.82625993  -101313.81327646
  entropy T*S    EENTRO =        -0.04762706
  eigenvalues    EBANDS =     -4961.47103307
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -770.84383240 eV

  energy without entropy =     -770.79620534  energy(sigma->0) =     -770.82001887
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2957
    SETDIJ:  cpu time      3.8072: real time      3.8091
     EDDAV:  cpu time     26.4498: real time     26.4698
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     30.5402: real time     30.5760

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) :-0.1128580E+00  (-0.3888180E+03)
 number of electron     762.0002279 magnetization       0.0008738
 augmentation part       -2.6439392 magnetization      -1.8872275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -49748.66011475
  -Hartree energ DENC   =    -15520.17309651
  -exchange      EXHF   =      2057.45515625
  -V(xc)+E(xc)   XCENC  =      1548.87927322
  PAW double counting   =    114001.65097593  -113474.37537135
  entropy T*S    EENTRO =        -0.00093050
  eigenvalues    EBANDS =     -4929.84554073
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -770.95669044 eV

  energy without entropy =     -770.95575994  energy(sigma->0) =     -770.95622519
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.1707       2 -71.5044       3 -58.8229       4 -73.1376       5 -72.8261
       6 -72.3890       7 -69.3756       8 -73.2999       9 -37.5324      10 -73.4387
      11 -71.4409      12 -70.8251      13 -73.2802      14 -73.6219      15 -72.1936
      16 -72.9947      17 -66.6003      18 -72.0906      19 -73.8060      20 -72.7582
      21 -73.5456      22 -73.5067      23 -70.1076      24 -73.0918      25 -72.2684
      26 -86.2076      27 -73.0554      28 -73.6300      29 -73.0763      30 -73.4864
      31 -72.7581      32 -72.5076      33 -60.1531      34 -70.6984      35 -60.3154
      36 -61.4790      37 -70.7497      38 -62.4757      39 -61.0676      40 -61.4271
      41 -62.3194      42 -60.5728      43 -60.4708      44 -62.0782      45 -61.3991
      46 -61.1643      47 -62.2875      48 -61.3888      49 -63.4172      50 -62.9176
      51 -61.0393      52 -63.8011      53 -63.4002      54 -63.4999      55 -64.5325
      56 -65.4126      57 -61.5153      58 -62.3311      59 -61.2153      60 -62.3015
      61 -60.7293      62 -62.0954      63 -62.2246      64 -60.5846      65 -62.5931
      66 -61.8978      67 -63.6732      68 -63.1048      69 -60.9760      70 -63.2413
      71 -60.7301      72 -60.2808      73 -68.7657      74 -61.6544      75 -61.6204
      76 -62.5322      77 -63.0465      78 -62.8328      79 -61.7991      80 -61.8728
      81 -63.5234      82 -62.3264      83 -61.3369      84 -61.4798      85 -62.8049
      86 -63.8964      87 -60.9471      88 -60.7536      89 -67.9455      90 -60.8458
      91 -61.0813      92 -60.3582      93 -61.7048      94 -62.0930      95 -63.1626



 E-fermi :   8.5478     XC(G=0):  -9.2095     alpha+bet :-16.8580

 Fermi energy:         6.7707344149

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.0856      1.00000
      2     -32.0031      1.00000
      3     -31.1788      1.00000
      4     -30.9298      1.00000
      5     -30.8021      1.00000
      6     -30.6699      1.00000
      7     -30.6308      1.00000
      8     -30.5831      1.00000
      9     -30.5323      1.00000
     10     -30.4698      1.00000
     11     -30.4567      1.00000
     12     -30.4002      1.00000
     13     -30.2886      1.00000
     14     -30.2463      1.00000
     15     -30.2152      1.00000
     16     -30.1990      1.00000
     17     -30.0935      1.00000
     18     -30.0323      1.00000
     19     -29.9607      1.00000
     20     -29.9245      1.00000
     21     -29.8870      1.00000
     22     -29.8689      1.00000
     23     -29.8089      1.00000
     24     -29.7163      1.00000
     25     -29.4981      1.00000
     26     -29.2730      1.00000
     27     -29.2365      1.00000
     28     -28.8363      1.00000
     29     -28.5342      1.00000
     30     -28.4208      1.00000
     31     -27.8139      1.00000
     32     -26.3158      1.00000
     33     -26.0711      1.00000
     34     -25.1907      1.00000
     35     -21.4156      1.00000
     36     -21.1062      1.00000
     37     -19.9383      1.00000
     38     -19.2609      1.00000
     39     -18.5464      1.00000
     40     -18.3899      1.00000
     41     -18.2514      1.00000
     42     -18.1094      1.00000
     43     -17.9652      1.00000
     44     -17.8539      1.00000
     45     -17.2326      1.00000
     46     -17.1800      1.00000
     47     -17.0806      1.00000
     48     -16.8713      1.00000
     49     -16.7933      1.00000
     50     -16.7351      1.00000
     51     -16.6539      1.00000
     52     -16.4525      1.00000
     53     -16.3685      1.00000
     54     -16.3084      1.00000
     55     -16.2737      1.00000
     56     -16.1158      1.00000
     57     -16.0234      1.00000
     58     -15.8538      1.00000
     59     -15.8119      1.00000
     60     -15.7859      1.00000
     61     -15.6467      1.00000
     62     -15.5749      1.00000
     63     -15.5468      1.00000
     64     -15.4862      1.00000
     65     -15.4074      1.00000
     66     -15.3856      1.00000
     67     -15.3181      1.00000
     68     -15.2151      1.00000
     69     -15.0759      1.00000
     70     -15.0205      1.00000
     71     -14.9417      1.00000
     72     -14.9015      1.00000
     73     -14.7495      1.00000
     74     -14.7441      1.00000
     75     -14.5996      1.00000
     76     -14.5311      1.00000
     77     -14.5019      1.00000
     78     -14.3719      1.00000
     79     -14.2946      1.00000
     80     -14.2246      1.00000
     81     -14.1376      1.00000
     82     -13.9562      1.00000
     83     -13.9099      1.00000
     84     -13.7816      1.00000
     85     -13.7234      1.00000
     86     -13.6705      1.00000
     87     -13.5601      1.00000
     88     -13.5021      1.00000
     89     -13.4411      1.00000
     90     -13.3192      1.00000
     91     -13.2835      1.00000
     92     -13.0794      1.00000
     93     -13.0662      1.00000
     94     -12.9265      1.00000
     95     -12.8519      1.00000
     96     -12.7599      1.00000
     97     -12.5999      1.00000
     98     -12.5146      1.00000
     99     -12.5012      1.00000
    100     -12.4645      1.00000
    101     -12.3894      1.00000
    102     -12.3787      1.00000
    103     -12.2712      1.00000
    104     -12.2063      1.00000
    105     -12.0985      1.00000
    106     -12.0816      1.00000
    107     -12.0374      1.00000
    108     -11.9811      1.00000
    109     -11.9173      1.00000
    110     -11.8996      1.00000
    111     -11.8796      1.00000
    112     -11.8382      1.00000
    113     -11.8079      1.00000
    114     -11.7691      1.00000
    115     -11.7391      1.00000
    116     -11.7142      1.00000
    117     -11.6633      1.00000
    118     -11.5991      1.00000
    119     -11.5909      1.00000
    120     -11.5517      1.00000
    121     -11.4738      1.00000
    122     -11.4536      1.00000
    123     -11.4321      1.00000
    124     -11.3538      1.00000
    125     -11.3236      1.00000
    126     -11.2795      1.00000
    127     -11.2561      1.00000
    128     -11.2439      1.00000
    129     -11.1649      1.00000
    130     -11.1004      1.00000
    131     -11.0904      1.00000
    132     -11.0594      1.00000
    133     -11.0110      1.00000
    134     -10.9561      1.00000
    135     -10.8782      1.00000
    136     -10.7810      1.00000
    137     -10.7372      1.00000
    138     -10.6614      1.00000
    139     -10.5677      1.00000
    140     -10.4934      1.00000
    141     -10.3648      1.00000
    142     -10.2563      1.00000
    143     -10.1789      1.00000
    144     -10.1253      1.00000
    145     -10.0464      1.00000
    146      -9.9731      1.00000
    147      -9.9625      1.00000
    148      -9.8745      1.00000
    149      -9.8263      1.00000
    150      -9.7404      1.00000
    151      -9.6647      1.00000
    152      -9.6490      1.00000
    153      -9.6253      1.00000
    154      -9.5589      1.00000
    155      -9.5186      1.00000
    156      -9.4925      1.00000
    157      -9.3597      1.00000
    158      -9.3116      1.00000
    159      -9.2591      1.00000
    160      -9.2234      1.00000
    161      -9.1094      1.00000
    162      -9.0842      1.00000
    163      -9.0052      1.00000
    164      -8.9390      1.00000
    165      -8.8849      1.00000
    166      -8.8070      1.00000
    167      -8.7412      1.00000
    168      -8.6458      1.00000
    169      -8.5741      1.00000
    170      -8.4459      1.00000
    171      -8.4209      1.00000
    172      -8.2633      1.00000
    173      -8.1778      1.00000
    174      -8.0436      1.00000
    175      -7.9403      1.00000
    176      -7.8571      1.00000
    177      -7.8012      1.00000
    178      -7.5926      1.00000
    179      -7.4832      1.00000
    180      -7.3468      1.00000
    181      -7.1981      1.00000
    182      -7.0164      1.00000
    183      -6.9015      1.00000
    184      -6.5660      1.00000
    185      -6.1637      1.00000
    186      -6.0236      1.00000
    187      -5.5014      1.00000
    188      -4.9840      1.00000
    189      -4.6997      1.00000
    190      -4.2845      1.00000
    191      -3.7837      1.00000
    192      -3.2004      1.00000
    193      -2.8973      1.00000
    194      -2.5256      1.00000
    195      -2.5025      1.00000
    196      -2.4141      1.00000
    197      -2.2309      1.00000
    198      -2.0596      1.00000
    199      -1.5715      1.00000
    200      -1.5332      1.00000
    201      -1.3933      1.00000
    202      -1.3006      1.00000
    203      -1.2227      1.00000
    204      -1.2093      1.00000
    205      -0.8666      1.00000
    206      -0.8154      1.00000
    207      -0.7069      1.00000
    208      -0.5712      1.00000
    209      -0.4639      1.00000
    210      -0.4501      1.00000
    211      -0.3619      1.00000
    212      -0.2352      1.00000
    213      -0.2259      1.00000
    214      -0.1261      1.00000
    215       0.0128      1.00000
    216       0.0542      1.00000
    217       0.0996      1.00000
    218       0.1249      1.00000
    219       0.1560      1.00000
    220       0.2303      1.00000
    221       0.3185      1.00000
    222       0.3700      1.00000
    223       0.3909      1.00000
    224       0.4528      1.00000
    225       0.4869      1.00000
    226       0.5613      1.00000
    227       0.6239      1.00000
    228       0.6669      1.00000
    229       0.6952      1.00000
    230       0.7196      1.00000
    231       0.7498      1.00000
    232       0.8477      1.00000
    233       0.9030      1.00000
    234       0.9129      1.00000
    235       0.9385      1.00000
    236       0.9717      1.00000
    237       1.0155      1.00000
    238       1.0292      1.00000
    239       1.0872      1.00000
    240       1.1186      1.00000
    241       1.1517      1.00000
    242       1.1791      1.00000
    243       1.1883      1.00000
    244       1.2238      1.00000
    245       1.2665      1.00000
    246       1.2852      1.00000
    247       1.3104      1.00000
    248       1.3555      1.00000
    249       1.4124      1.00000
    250       1.4464      1.00000
    251       1.4730      1.00000
    252       1.5096      1.00000
    253       1.5219      1.00000
    254       1.5483      1.00000
    255       1.5810      1.00000
    256       1.6090      1.00000
    257       1.6515      1.00000
    258       1.6767      1.00000
    259       1.7049      1.00000
    260       1.7274      1.00000
    261       1.7766      1.00000
    262       1.7971      1.00000
    263       1.8301      1.00000
    264       1.8574      1.00000
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    270       2.0207      1.00000
    271       2.0408      1.00000
    272       2.1100      1.00000
    273       2.1462      1.00000
    274       2.1645      1.00000
    275       2.2030      1.00000
    276       2.2343      1.00000
    277       2.2735      1.00000
    278       2.3016      1.00000
    279       2.3144      1.00000
    280       2.3410      1.00000
    281       2.3831      1.00000
    282       2.4069      1.00000
    283       2.4601      1.00000
    284       2.4738      1.00000
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    286       2.5375      1.00000
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    288       2.6001      1.00000
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    290       2.6488      1.00000
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    292       2.7335      1.00000
    293       2.7684      1.00000
    294       2.7784      1.00000
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    296       2.8587      1.00000
    297       2.8723      1.00000
    298       2.8899      1.00000
    299       2.9213      1.00000
    300       2.9349      1.00000
    301       2.9635      1.00000
    302       2.9803      1.00000
    303       3.0124      1.00000
    304       3.0573      1.00000
    305       3.1015      1.00000
    306       3.1055      1.00000
    307       3.1390      1.00000
    308       3.1919      1.00000
    309       3.2175      1.00000
    310       3.2283      1.00000
    311       3.2851      1.00000
    312       3.3344      1.00000
    313       3.3564      1.00000
    314       3.3671      1.00000
    315       3.3959      1.00000
    316       3.4180      1.00000
    317       3.4461      1.00000
    318       3.4605      1.00000
    319       3.4976      1.00000
    320       3.5192      1.00000
    321       3.5617      1.00000
    322       3.6063      1.00000
    323       3.6375      1.00000
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    332       3.8909      1.00000
    333       3.9194      1.00000
    334       3.9666      1.00000
    335       4.0194      1.00000
    336       4.0272      1.00000
    337       4.0394      1.00000
    338       4.0799      1.00000
    339       4.0941      1.00000
    340       4.1490      1.00000
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    359       4.8421      1.00000
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    361       4.9552      1.00000
    362       5.0159      1.00000
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    364       5.0650      1.00000
    365       5.0948      1.00000
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    368       5.2321      1.00000
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    381       6.6774      0.99586
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    400       9.2235      0.00000
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    419       9.5072      0.00000
    420       9.5086      0.00000
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    422       9.5548      0.00000
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    437       9.9892      0.00000
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    439      10.1418      0.00000
    440      10.2032      0.00000
    441      10.2498      0.00000
    442      10.4435      0.00000
    443      10.5318      0.00000
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    445      10.6431      0.00000
    446      10.7344      0.00000
    447      10.8227      0.00000
    448      10.9464      0.00000
    449      11.0372      0.00000
    450      11.3519      0.00000
    451      11.4392      0.00000
    452      11.6593      0.00000
    453      11.8356      0.00000
    454      11.9464      0.00000
    455      12.1348      0.00000
    456      12.3813      0.00000
    457      13.2454      0.00000
    458      13.7191      0.00000
    459      13.9201      0.00000
    460      14.5491      0.00000
    461      16.4124      0.00000
    462      17.6850      0.00000
    463      20.0309      0.00000
    464      22.7689      0.00000
 Fermi energy:         8.5478280324

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.0789      1.00000
      2     -32.0935      1.00000
      3     -31.2173      1.00000
      4     -30.9676      1.00000
      5     -30.8344      1.00000
      6     -30.7217      1.00000
      7     -30.6722      1.00000
      8     -30.6422      1.00000
      9     -30.5591      1.00000
     10     -30.5168      1.00000
     11     -30.4815      1.00000
     12     -30.4553      1.00000
     13     -30.2970      1.00000
     14     -30.2727      1.00000
     15     -30.2534      1.00000
     16     -30.2188      1.00000
     17     -30.1126      1.00000
     18     -30.0309      1.00000
     19     -29.9678      1.00000
     20     -29.8815      1.00000
     21     -29.8628      1.00000
     22     -29.8280      1.00000
     23     -29.7737      1.00000
     24     -29.7221      1.00000
     25     -29.4922      1.00000
     26     -29.2646      1.00000
     27     -29.2276      1.00000
     28     -28.8749      1.00000
     29     -28.6822      1.00000
     30     -28.4286      1.00000
     31     -28.2116      1.00000
     32     -26.1763      1.00000
     33     -26.0511      1.00000
     34     -25.2318      1.00000
     35     -21.4387      1.00000
     36     -21.0347      1.00000
     37     -19.9389      1.00000
     38     -19.0180      1.00000
     39     -18.3094      1.00000
     40     -18.2598      1.00000
     41     -18.1540      1.00000
     42     -18.1042      1.00000
     43     -18.0438      1.00000
     44     -17.5664      1.00000
     45     -17.1944      1.00000
     46     -17.0939      1.00000
     47     -17.0067      1.00000
     48     -16.8562      1.00000
     49     -16.7784      1.00000
     50     -16.7091      1.00000
     51     -16.5482      1.00000
     52     -16.4509      1.00000
     53     -16.3036      1.00000
     54     -16.2504      1.00000
     55     -16.2074      1.00000
     56     -16.0895      1.00000
     57     -15.9879      1.00000
     58     -15.8879      1.00000
     59     -15.7889      1.00000
     60     -15.7251      1.00000
     61     -15.6459      1.00000
     62     -15.5913      1.00000
     63     -15.4948      1.00000
     64     -15.4319      1.00000
     65     -15.3406      1.00000
     66     -15.3288      1.00000
     67     -15.2727      1.00000
     68     -15.1628      1.00000
     69     -15.0110      1.00000
     70     -14.9743      1.00000
     71     -14.8786      1.00000
     72     -14.7561      1.00000
     73     -14.7290      1.00000
     74     -14.6487      1.00000
     75     -14.5322      1.00000
     76     -14.4911      1.00000
     77     -14.4293      1.00000
     78     -14.3129      1.00000
     79     -14.2351      1.00000
     80     -14.1786      1.00000
     81     -14.1588      1.00000
     82     -13.9047      1.00000
     83     -13.8478      1.00000
     84     -13.7611      1.00000
     85     -13.6751      1.00000
     86     -13.5579      1.00000
     87     -13.5413      1.00000
     88     -13.5177      1.00000
     89     -13.4288      1.00000
     90     -13.3248      1.00000
     91     -13.2593      1.00000
     92     -13.0551      1.00000
     93     -13.0026      1.00000
     94     -12.9678      1.00000
     95     -12.8293      1.00000
     96     -12.7530      1.00000
     97     -12.6312      1.00000
     98     -12.5481      1.00000
     99     -12.5259      1.00000
    100     -12.4586      1.00000
    101     -12.4444      1.00000
    102     -12.3752      1.00000
    103     -12.2708      1.00000
    104     -12.2059      1.00000
    105     -12.1173      1.00000
    106     -12.0868      1.00000
    107     -12.0591      1.00000
    108     -11.9888      1.00000
    109     -11.9396      1.00000
    110     -11.9122      1.00000
    111     -11.8814      1.00000
    112     -11.8679      1.00000
    113     -11.8166      1.00000
    114     -11.7796      1.00000
    115     -11.7478      1.00000
    116     -11.7188      1.00000
    117     -11.6835      1.00000
    118     -11.6094      1.00000
    119     -11.5895      1.00000
    120     -11.5819      1.00000
    121     -11.4874      1.00000
    122     -11.4643      1.00000
    123     -11.4408      1.00000
    124     -11.3764      1.00000
    125     -11.3321      1.00000
    126     -11.2835      1.00000
    127     -11.2787      1.00000
    128     -11.2577      1.00000
    129     -11.2016      1.00000
    130     -11.1290      1.00000
    131     -11.1122      1.00000
    132     -11.0490      1.00000
    133     -11.0099      1.00000
    134     -10.9726      1.00000
    135     -10.8706      1.00000
    136     -10.8049      1.00000
    137     -10.7694      1.00000
    138     -10.7009      1.00000
    139     -10.5698      1.00000
    140     -10.4973      1.00000
    141     -10.4141      1.00000
    142     -10.2425      1.00000
    143     -10.1875      1.00000
    144     -10.1236      1.00000
    145     -10.0421      1.00000
    146     -10.0027      1.00000
    147      -9.9434      1.00000
    148      -9.8654      1.00000
    149      -9.8133      1.00000
    150      -9.7454      1.00000
    151      -9.7002      1.00000
    152      -9.6443      1.00000
    153      -9.6088      1.00000
    154      -9.5477      1.00000
    155      -9.5231      1.00000
    156      -9.5155      1.00000
    157      -9.4051      1.00000
    158      -9.3459      1.00000
    159      -9.2574      1.00000
    160      -9.2111      1.00000
    161      -9.1719      1.00000
    162      -9.0704      1.00000
    163      -9.0267      1.00000
    164      -8.9039      1.00000
    165      -8.8938      1.00000
    166      -8.8179      1.00000
    167      -8.7511      1.00000
    168      -8.6919      1.00000
    169      -8.5453      1.00000
    170      -8.5171      1.00000
    171      -8.3113      1.00000
    172      -8.2908      1.00000
    173      -8.2443      1.00000
    174      -8.0412      1.00000
    175      -7.9485      1.00000
    176      -7.9079      1.00000
    177      -7.8786      1.00000
    178      -7.7920      1.00000
    179      -7.4628      1.00000
    180      -7.3833      1.00000
    181      -7.1181      1.00000
    182      -6.9932      1.00000
    183      -6.8489      1.00000
    184      -6.7601      1.00000
    185      -6.4998      1.00000
    186      -6.3665      1.00000
    187      -5.9651      1.00000
    188      -5.4679      1.00000
    189      -5.0118      1.00000
    190      -4.2203      1.00000
    191      -3.8099      1.00000
    192      -3.3100      1.00000
    193      -3.0575      1.00000
    194      -2.8055      1.00000
    195      -2.6595      1.00000
    196      -2.4290      1.00000
    197      -2.1380      1.00000
    198      -1.9976      1.00000
    199      -1.6535      1.00000
    200      -1.4992      1.00000
    201      -1.3583      1.00000
    202      -1.2540      1.00000
    203      -1.1375      1.00000
    204      -0.8336      1.00000
    205      -0.6769      1.00000
    206      -0.5947      1.00000
    207      -0.5253      1.00000
    208      -0.4755      1.00000
    209      -0.3868      1.00000
    210      -0.3499      1.00000
    211      -0.1732      1.00000
    212      -0.1259      1.00000
    213      -0.0775      1.00000
    214      -0.0667      1.00000
    215       0.1039      1.00000
    216       0.1362      1.00000
    217       0.1881      1.00000
    218       0.2290      1.00000
    219       0.2796      1.00000
    220       0.2916      1.00000
    221       0.3182      1.00000
    222       0.4209      1.00000
    223       0.4718      1.00000
    224       0.5000      1.00000
    225       0.5313      1.00000
    226       0.6015      1.00000
    227       0.6405      1.00000
    228       0.6708      1.00000
    229       0.6883      1.00000
    230       0.7645      1.00000
    231       0.7858      1.00000
    232       0.8174      1.00000
    233       0.8777      1.00000
    234       0.9152      1.00000
    235       0.9854      1.00000
    236       1.0114      1.00000
    237       1.0398      1.00000
    238       1.0833      1.00000
    239       1.1144      1.00000
    240       1.1892      1.00000
    241       1.2071      1.00000
    242       1.2375      1.00000
    243       1.2584      1.00000
    244       1.2854      1.00000
    245       1.2924      1.00000
    246       1.3265      1.00000
    247       1.3846      1.00000
    248       1.4477      1.00000
    249       1.4792      1.00000
    250       1.5059      1.00000
    251       1.5342      1.00000
    252       1.5441      1.00000
    253       1.5671      1.00000
    254       1.6065      1.00000
    255       1.6531      1.00000
    256       1.6906      1.00000
    257       1.7184      1.00000
    258       1.7547      1.00000
    259       1.7695      1.00000
    260       1.7948      1.00000
    261       1.8211      1.00000
    262       1.8545      1.00000
    263       1.8808      1.00000
    264       1.9072      1.00000
    265       1.9438      1.00000
    266       1.9802      1.00000
    267       2.0000      1.00000
    268       2.0455      1.00000
    269       2.0780      1.00000
    270       2.0915      1.00000
    271       2.1076      1.00000
    272       2.1616      1.00000
    273       2.1698      1.00000
    274       2.2043      1.00000
    275       2.2335      1.00000
    276       2.3115      1.00000
    277       2.3491      1.00000
    278       2.3719      1.00000
    279       2.3991      1.00000
    280       2.4223      1.00000
    281       2.4514      1.00000
    282       2.4891      1.00000
    283       2.5132      1.00000
    284       2.5384      1.00000
    285       2.5652      1.00000
    286       2.6006      1.00000
    287       2.6319      1.00000
    288       2.6827      1.00000
    289       2.6980      1.00000
    290       2.7310      1.00000
    291       2.7620      1.00000
    292       2.7843      1.00000
    293       2.8233      1.00000
    294       2.8604      1.00000
    295       2.8770      1.00000
    296       2.9014      1.00000
    297       2.9489      1.00000
    298       2.9802      1.00000
    299       3.0072      1.00000
    300       3.0260      1.00000
    301       3.0375      1.00000
    302       3.0738      1.00000
    303       3.0832      1.00000
    304       3.1373      1.00000
    305       3.1657      1.00000
    306       3.1814      1.00000
    307       3.2251      1.00000
    308       3.2708      1.00000
    309       3.3078      1.00000
    310       3.3245      1.00000
    311       3.3728      1.00000
    312       3.4127      1.00000
    313       3.4214      1.00000
    314       3.4577      1.00000
    315       3.4627      1.00000
    316       3.4956      1.00000
    317       3.5216      1.00000
    318       3.5425      1.00000
    319       3.6013      1.00000
    320       3.6464      1.00000
    321       3.6744      1.00000
    322       3.6967      1.00000
    323       3.7170      1.00000
    324       3.7332      1.00000
    325       3.7866      1.00000
    326       3.8195      1.00000
    327       3.8279      1.00000
    328       3.8584      1.00000
    329       3.8982      1.00000
    330       3.9457      1.00000
    331       3.9832      1.00000
    332       4.0233      1.00000
    333       4.0719      1.00000
    334       4.0989      1.00000
    335       4.1199      1.00000
    336       4.1699      1.00000
    337       4.1736      1.00000
    338       4.1972      1.00000
    339       4.2072      1.00000
    340       4.2365      1.00000
    341       4.3031      1.00000
    342       4.3227      1.00000
    343       4.3542      1.00000
    344       4.3655      1.00000
    345       4.4105      1.00000
    346       4.4552      1.00000
    347       4.4979      1.00000
    348       4.5419      1.00000
    349       4.5572      1.00000
    350       4.6008      1.00000
    351       4.6179      1.00000
    352       4.6605      1.00000
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    354       4.7025      1.00000
    355       4.7587      1.00000
    356       4.8165      1.00000
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    359       4.9120      1.00000
    360       4.9798      1.00000
    361       5.0255      1.00000
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    365       5.1637      1.00000
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    380       8.3118      1.00000
    381       8.4249      0.99975
    382       8.6707      0.00025
    383       8.7234      0.00000
    384       8.7576      0.00000
    385       8.7673      0.00000
    386       8.8084      0.00000
    387       8.8402      0.00000
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    389       8.8764      0.00000
    390       8.9095      0.00000
    391       8.9263      0.00000
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    407       9.1740      0.00000
    408       9.1930      0.00000
    409       9.2255      0.00000
    410       9.2466      0.00000
    411       9.2500      0.00000
    412       9.2593      0.00000
    413       9.2683      0.00000
    414       9.2816      0.00000
    415       9.2988      0.00000
    416       9.3192      0.00000
    417       9.3407      0.00000
    418       9.3526      0.00000
    419       9.3642      0.00000
    420       9.3795      0.00000
    421       9.3895      0.00000
    422       9.4039      0.00000
    423       9.4219      0.00000
    424       9.4320      0.00000
    425       9.4574      0.00000
    426       9.4672      0.00000
    427       9.4848      0.00000
    428       9.4891      0.00000
    429       9.5176      0.00000
    430       9.5448      0.00000
    431       9.5526      0.00000
    432       9.5734      0.00000
    433       9.5988      0.00000
    434       9.6151      0.00000
    435       9.6227      0.00000
    436       9.7036      0.00000
    437       9.7274      0.00000
    438       9.7742      0.00000
    439       9.7910      0.00000
    440       9.8673      0.00000
    441       9.8796      0.00000
    442       9.9487      0.00000
    443       9.9954      0.00000
    444      10.0784      0.00000
    445      10.1649      0.00000
    446      10.2041      0.00000
    447      10.2850      0.00000
    448      10.4521      0.00000
    449      10.4919      0.00000
    450      10.5221      0.00000
    451      10.6591      0.00000
    452      11.1362      0.00000
    453      11.2723      0.00000
    454      11.6024      0.00000
    455      12.1035      0.00000
    456      12.2743      0.00000
    457      13.5211      0.00000
    458      13.8418      0.00000
    459      13.9996      0.00000
    460      15.6034      0.00000
    461      16.3499      0.00000
    462      17.4360      0.00000
    463      20.5378      0.00000
    464      23.6825      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.843 -16.321  -0.012  -0.031  -0.004   0.008   0.004  -0.018
-16.321   8.048   0.005   0.020   0.007  -0.004  -0.013  -0.001
 -0.012   0.005  10.644   0.013   0.004  -5.382  -0.017  -0.005
 -0.031   0.020   0.013  10.640   0.003  -0.017  -5.379  -0.003
 -0.004   0.007   0.004   0.003  10.655  -0.005  -0.003  -5.388
  0.008  -0.004  -5.382  -0.017  -0.005  14.130   0.015   0.005
  0.004  -0.013  -0.017  -5.379  -0.003   0.015  14.127   0.001
 -0.018  -0.001  -0.005  -0.003  -5.388   0.005   0.001  14.131
  0.002  -0.001  -0.006   0.001  -0.004  -0.005  -0.000   0.002
  0.007  -0.003  -0.011  -0.003   0.001  -0.001   0.002  -0.000
 -0.003   0.001   0.003  -0.014   0.003  -0.002   0.000   0.003
  0.001  -0.001   0.001  -0.007  -0.012  -0.000  -0.005   0.000
  0.002  -0.002   0.005  -0.000  -0.006  -0.003   0.000  -0.005
 -0.006   0.002   0.009  -0.001   0.007   0.009   0.000  -0.004
 -0.017   0.006   0.020   0.005  -0.001   0.000  -0.003   0.000
  0.006  -0.003  -0.006   0.024  -0.004   0.003  -0.001  -0.005
 -0.003   0.001  -0.001   0.009   0.021   0.000   0.009  -0.001
 -0.004   0.003  -0.009   0.001   0.007   0.005  -0.001   0.009
 -0.002   0.001   0.011   0.003   0.003   0.001  -0.002  -0.002
 -0.011   0.004   0.003   0.004   0.008  -0.001  -0.002  -0.001
 -0.003   0.001   0.011   0.008  -0.001  -0.005   0.000  -0.000
  0.003  -0.002  -0.003  -0.011  -0.002  -0.001   0.001   0.001
  0.003  -0.001  -0.001   0.001   0.011  -0.000   0.001  -0.007
  0.001  -0.001  -0.002   0.001   0.000  -0.003   0.003  -0.000
 -0.001   0.000  -0.005  -0.001  -0.009   0.001   0.000   0.007
 -0.002   0.001   0.011   0.003   0.003   0.001  -0.002  -0.002
 -0.011   0.004   0.003   0.004   0.008  -0.001  -0.002  -0.002
 -0.003   0.001   0.010   0.008  -0.001  -0.005   0.000  -0.000
  0.003  -0.001  -0.003  -0.011  -0.002  -0.001   0.001   0.001
  0.003  -0.001  -0.001   0.001   0.011  -0.000   0.001  -0.006
  0.001  -0.001  -0.002   0.001   0.000  -0.003   0.003  -0.000
 -0.001   0.000  -0.005  -0.001  -0.009   0.001   0.000   0.006
 pseudopotential strength for first ion, spin component:           2
 21.890 -16.362  -0.009  -0.028  -0.002   0.005   0.000  -0.021
-16.362   8.080   0.003   0.018   0.005  -0.002  -0.010   0.001
 -0.009   0.003  10.678   0.013   0.001  -5.407  -0.016  -0.004
 -0.028   0.018   0.013  10.674  -0.005  -0.016  -5.405   0.001
 -0.002   0.005   0.001  -0.005  10.683  -0.004   0.001  -5.411
  0.005  -0.002  -5.407  -0.016  -0.004  14.146   0.015   0.005
  0.000  -0.010  -0.016  -5.405   0.001   0.015  14.143   0.001
 -0.021   0.001  -0.004   0.001  -5.411   0.005   0.001  14.148
  0.001  -0.000  -0.006   0.001  -0.003  -0.005  -0.000   0.002
  0.008  -0.003  -0.011  -0.002   0.001  -0.001   0.001  -0.000
 -0.002   0.001   0.003  -0.013   0.003  -0.002  -0.000   0.003
 -0.002   0.001   0.001  -0.007  -0.012  -0.000  -0.005  -0.000
  0.001  -0.001   0.004  -0.000  -0.005  -0.003   0.000  -0.005
 -0.003   0.000   0.009  -0.001   0.006   0.010   0.000  -0.003
 -0.018   0.006   0.019   0.005  -0.001   0.001  -0.003   0.000
  0.004  -0.002  -0.006   0.022  -0.004   0.003  -0.000  -0.006
  0.004  -0.003  -0.001   0.009   0.021   0.000   0.010  -0.000
 -0.002   0.002  -0.008   0.001   0.007   0.005  -0.001   0.010
 -0.002   0.001   0.008   0.001  -0.002   0.002  -0.000   0.001
 -0.010   0.004   0.003   0.002   0.006  -0.003  -0.001   0.001
 -0.002   0.001   0.006   0.004  -0.001  -0.001   0.003   0.000
  0.002  -0.002  -0.004  -0.011  -0.000  -0.001   0.000   0.001
  0.002  -0.000  -0.001   0.005   0.009   0.000  -0.005  -0.005
  0.001  -0.001  -0.004   0.000   0.000  -0.002   0.003  -0.001
 -0.002  -0.000  -0.008  -0.001  -0.011   0.004   0.001   0.007
 -0.002   0.001   0.008   0.001  -0.002   0.002  -0.000   0.001
 -0.010   0.004   0.003   0.002   0.006  -0.003  -0.002   0.001
 -0.002   0.001   0.006   0.004  -0.001  -0.001   0.003   0.000
  0.002  -0.002  -0.004  -0.011  -0.000  -0.000   0.000   0.001
  0.002  -0.000  -0.001   0.005   0.009   0.000  -0.005  -0.005
  0.001  -0.001  -0.004   0.000   0.000  -0.002   0.003  -0.001
 -0.002  -0.000  -0.008  -0.001  -0.011   0.004   0.001   0.007
 total augmentation occupancy for first ion, spin component:           1
  1.982  -0.119   0.002   0.008   0.022   0.001   0.001   0.001   0.006  -0.011   0.002  -0.006  -0.009   0.002   0.002   0.000
 -0.119   0.806   0.022   0.033   0.120   0.004   0.002  -0.010   0.026   0.080  -0.000  -0.052   0.044   0.004   0.016  -0.000
  0.002   0.022   2.047   0.004  -0.001  -0.059  -0.005   0.001  -0.001  -0.028  -0.011  -0.029  -0.026   0.001  -0.003  -0.001
  0.008   0.033   0.004   2.055  -0.000  -0.004  -0.063   0.002  -0.033  -0.005   0.005   0.010   0.015  -0.002   0.001   0.003
  0.022   0.120  -0.001  -0.000   2.062   0.001   0.002  -0.069  -0.008  -0.032   0.013  -0.002  -0.002   0.000  -0.003   0.001
  0.001   0.004  -0.059  -0.004   0.001   0.015   0.002  -0.000  -0.003   0.007   0.003   0.016   0.008  -0.001   0.001   0.001
  0.001   0.002  -0.005  -0.063   0.002   0.002   0.016  -0.000   0.018   0.004  -0.004  -0.005  -0.003   0.004   0.000  -0.001
  0.001  -0.010   0.001   0.002  -0.069  -0.000  -0.000   0.018   0.005   0.016  -0.001   0.003  -0.003   0.001   0.004  -0.000
  0.006   0.026  -0.001  -0.033  -0.008  -0.003   0.018   0.005   0.773   0.004  -0.024   0.102  -0.075   0.163  -0.001  -0.006
 -0.011   0.080  -0.028  -0.005  -0.032   0.007   0.004   0.016   0.004   0.757   0.021  -0.018   0.003  -0.001   0.155   0.005
  0.002  -0.000  -0.011   0.005   0.013   0.003  -0.004  -0.001  -0.024   0.021   0.304   0.018   0.006  -0.006   0.005   0.058
 -0.006  -0.052  -0.029   0.010  -0.002   0.016  -0.005   0.003   0.102  -0.018   0.018   0.838   0.001   0.020  -0.008   0.005
 -0.009   0.044  -0.026   0.015  -0.002   0.008  -0.003  -0.003  -0.075   0.003   0.006   0.001   0.332  -0.017  -0.000  -0.000
  0.002   0.004   0.001  -0.002   0.000  -0.001   0.004   0.001   0.163  -0.001  -0.006   0.020  -0.017   0.037  -0.000  -0.002
  0.002   0.016  -0.003   0.001  -0.003   0.001   0.000   0.004  -0.001   0.155   0.005  -0.008  -0.000  -0.000   0.034   0.001
  0.000  -0.000  -0.001   0.003   0.001   0.001  -0.001  -0.000  -0.006   0.005   0.058   0.005  -0.000  -0.002   0.001   0.012
 -0.001  -0.014  -0.002   0.005   0.003   0.004  -0.002   0.000   0.020  -0.009   0.004   0.181   0.001   0.004  -0.003   0.001
 -0.002   0.011  -0.003   0.002   0.003   0.002  -0.000  -0.001  -0.018  -0.001   0.000   0.001   0.061  -0.004  -0.000  -0.000
  0.018  -0.262   0.269   0.007  -0.026  -0.173  -0.031   0.038   0.093  -0.058   0.001  -0.332  -0.174   0.031  -0.005  -0.007
  0.009  -0.509  -0.065  -0.029   0.097   0.033   0.033  -0.063  -0.172   0.295  -0.151  -0.204   0.010  -0.046   0.068  -0.031
  0.018  -0.086   0.137   0.168  -0.051  -0.105  -0.055   0.015   0.021   0.043  -0.093  -0.416  -0.036   0.012   0.019  -0.014
 -0.012   0.053  -0.079  -0.266   0.032   0.028   0.181  -0.019   0.288  -0.067  -0.063  -0.129  -0.061   0.068  -0.018  -0.013
 -0.035   0.053  -0.050   0.018   0.183   0.022  -0.007  -0.130  -0.091  -0.386   0.073   0.157   0.081  -0.024  -0.091   0.021
 -0.038   0.130  -0.123   0.081  -0.027   0.008  -0.048   0.005  -0.034  -0.254   0.019   0.247  -0.043  -0.007  -0.059   0.002
 -0.015  -0.083  -0.090   0.013  -0.152   0.055   0.003   0.107  -0.188   0.250  -0.004   0.186   0.049  -0.048   0.053  -0.001
 -0.021   0.271  -0.331  -0.020   0.037   0.192   0.036  -0.043  -0.095   0.071  -0.004   0.358   0.195  -0.032   0.007   0.006
 -0.016   0.550   0.065   0.027  -0.129  -0.031  -0.033   0.074   0.195  -0.290   0.167   0.230  -0.009   0.052  -0.068   0.035
 -0.023   0.082  -0.175  -0.193   0.055   0.117   0.061  -0.017  -0.022  -0.043   0.098   0.448   0.035  -0.011  -0.019   0.014
  0.013  -0.083   0.098   0.345  -0.039  -0.034  -0.207   0.021  -0.321   0.050   0.072   0.117   0.059  -0.074   0.016   0.015
  0.036  -0.049   0.058  -0.018  -0.224  -0.023   0.008   0.145   0.101   0.422  -0.080  -0.161  -0.092   0.026   0.098  -0.022
  0.037  -0.146   0.131  -0.097   0.031  -0.009   0.053  -0.005   0.038   0.272  -0.023  -0.255   0.048   0.008   0.063  -0.002
  0.017   0.080   0.111  -0.010   0.195  -0.062  -0.003  -0.120   0.195  -0.278   0.003  -0.202  -0.058   0.051  -0.059   0.001
 total augmentation occupancy for first ion, spin component:           2
 -0.004  -0.014   0.001   0.003   0.002  -0.001  -0.000  -0.000   0.001  -0.001  -0.000  -0.001   0.004   0.000   0.000   0.000
 -0.014  -0.028   0.008   0.015   0.009  -0.003  -0.004  -0.001   0.011  -0.004  -0.001  -0.005   0.020   0.004  -0.001   0.000
  0.001   0.008   0.003  -0.000   0.000  -0.002   0.001  -0.000   0.003   0.003   0.004   0.000   0.002   0.001   0.001  -0.001
  0.003   0.015  -0.000   0.000  -0.001  -0.000  -0.001  -0.001   0.000  -0.001  -0.000   0.001  -0.001   0.000   0.000   0.001
  0.002   0.009   0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.001  -0.002   0.003   0.000   0.000   0.001   0.000   0.000
 -0.001  -0.003  -0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.001  -0.000  -0.000  -0.000   0.000
 -0.000  -0.004   0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.001  -0.000  -0.001  -0.001   0.000  -0.000   0.000   0.000   0.001  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.001   0.011   0.003   0.000  -0.001  -0.001  -0.000   0.000   0.000   0.005  -0.001   0.001   0.007  -0.001  -0.000   0.000
 -0.001  -0.004   0.003  -0.001  -0.002  -0.001   0.000   0.001   0.005   0.007  -0.000   0.004   0.008  -0.000   0.001   0.000
 -0.000  -0.001   0.004  -0.000   0.003  -0.001  -0.000  -0.000  -0.001  -0.000  -0.001  -0.003  -0.004  -0.000  -0.000   0.000
 -0.001  -0.005   0.000   0.001   0.000   0.001   0.000   0.000   0.001   0.004  -0.003  -0.001   0.000  -0.000   0.000  -0.000
  0.004   0.020   0.002  -0.001   0.000  -0.000   0.000   0.000   0.007   0.008  -0.004   0.000   0.003   0.001   0.001   0.000
  0.000   0.004   0.001   0.000   0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.001  -0.000   0.000   0.000
  0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.003   0.001   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
  0.001   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000
  0.004   0.078   0.022  -0.019  -0.009   0.006   0.006   0.011  -0.018   0.064  -0.023  -0.017  -0.022  -0.007   0.008  -0.002
 -0.001   0.032   0.019   0.011   0.041  -0.011  -0.004  -0.017   0.032  -0.020  -0.022  -0.040  -0.072   0.006  -0.003  -0.003
 -0.005  -0.060  -0.010  -0.028   0.021   0.003   0.004  -0.006   0.038   0.004  -0.002   0.033   0.017   0.008   0.002   0.001
  0.008  -0.074  -0.013  -0.014   0.002  -0.002   0.000  -0.005   0.004  -0.003   0.028  -0.047   0.022   0.002  -0.003   0.003
  0.000   0.000   0.040   0.030   0.050  -0.004  -0.005  -0.012  -0.020  -0.045   0.013  -0.048  -0.012  -0.003  -0.008  -0.005
 -0.009  -0.003   0.023   0.015  -0.018  -0.011  -0.006   0.004  -0.033  -0.060   0.005  -0.036   0.019  -0.006  -0.012  -0.002
  0.012  -0.019   0.007   0.012  -0.010  -0.004  -0.002   0.003   0.011   0.007   0.000  -0.020  -0.036   0.004   0.005  -0.001
 -0.002  -0.067  -0.028   0.016   0.005  -0.004  -0.005  -0.009   0.018  -0.059   0.020   0.021   0.021   0.007  -0.007   0.003
  0.000  -0.035  -0.019  -0.012  -0.043   0.009   0.004   0.017  -0.030   0.020   0.017   0.045   0.074  -0.005   0.003   0.002
  0.006   0.066   0.005   0.026  -0.022  -0.001  -0.003   0.007  -0.039  -0.003   0.004  -0.028  -0.014  -0.009  -0.003  -0.000
 -0.003   0.091   0.016   0.016   0.002   0.002  -0.001   0.004  -0.010  -0.004  -0.028   0.047  -0.024  -0.003   0.003  -0.003
 -0.001  -0.006  -0.044  -0.028  -0.050   0.004   0.005   0.012   0.016   0.043  -0.012   0.047   0.010   0.003   0.008   0.006
  0.009   0.008  -0.027  -0.017   0.017   0.012   0.006  -0.003   0.035   0.063  -0.003   0.037  -0.019   0.006   0.013   0.002
 -0.011   0.026  -0.010  -0.012   0.013   0.004   0.001  -0.003  -0.007  -0.003  -0.001   0.020   0.032  -0.003  -0.004   0.002


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


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|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -53.77     27.37
 species Ce NT=   1 L=   0     0.890    -0.074
 species Ce NT=   1 L=   1     0.968     0.028
 species Ce NT=   1 L=   2     0.725    -0.770
 species Ce NT=   1 L=   3     0.946     0.954
 species O  NT=   2 L=   0     0.901    -0.968
 species O  NT=   2 L=   1     0.851    -0.935



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.049   5.831   0.969   0.886   9.734
    2        2.079   5.795   1.500   1.171  10.544
    3        8.833   5.498   2.199   3.717  20.246
    4        2.067   5.842   1.159   1.013  10.081
    5        2.066   5.827   1.202   0.984  10.080
    6        2.094   5.838   1.301   1.043  10.276
    7        2.092   5.809   0.823   0.681   9.405
    8        2.050   5.843   1.104   0.995   9.991
    9       10.054   4.427   3.778   3.813  22.072
   10        2.059   5.823   1.020   0.970   9.871
   11        2.111   5.780   1.106   0.941   9.938
   12        2.076   5.825   1.031   0.779   9.711
   13        2.025   5.822   0.982   0.807   9.635
   14        2.074   5.822   0.874   1.024   9.793
   15        2.103   5.847   1.338   1.052  10.339
   16        2.065   5.808   1.029   0.905   9.807
   17        2.555   5.628   3.917   4.177  16.277
   18        2.088   5.784   1.344   1.040  10.256
   19        2.150   5.823   1.057   1.058  10.088
   20        2.095   5.790   1.227   0.992  10.102
   21        2.036   5.798   0.965   0.782   9.582
   22        2.224   5.773   1.027   1.067  10.090
   23        2.186   5.591   2.444   2.091  12.313
   24        2.023   5.826   0.930   0.855   9.634
   25        2.055   5.828   1.030   0.873   9.786
   26        2.800   5.963   3.553  14.251  26.568
   27        2.241   5.796   1.111   1.007  10.155
   28        2.078   5.833   0.946   0.961   9.818
   29        2.059   5.814   0.902   0.721   9.496
   30        2.016   5.818   0.830   0.805   9.469
   31        2.037   5.836   1.007   0.882   9.762
   32        2.057   5.833   1.221   1.024  10.135
   33        1.602   3.219   0.000   0.000   4.822
   34        1.678   3.765   0.000   0.000   5.443
   35        1.577   3.355   0.000   0.000   4.932
   36        1.575   3.390   0.000   0.000   4.965
   37        1.696   3.812   0.000   0.000   5.508
   38        1.594   3.524   0.000   0.000   5.118
   39        1.577   3.446   0.000   0.000   5.023
   40        1.583   3.460   0.000   0.000   5.043
   41        1.597   3.519   0.000   0.000   5.115
   42        1.586   3.152   0.000   0.000   4.738
   43        1.576   3.393   0.000   0.000   4.969
   44        1.588   3.496   0.000   0.000   5.083
   45        1.585   3.494   0.000   0.000   5.079
   46        1.607   3.194   0.000   0.000   4.800
   47        1.589   3.510   0.000   0.000   5.099
   48        1.586   3.468   0.000   0.000   5.054
   49        1.602   3.574   0.000   0.000   5.176
   50        1.605   3.451   0.000   0.000   5.056
   51        1.585   3.437   0.000   0.000   5.022
   52        1.615   3.626   0.000   0.000   5.241
   53        1.629   3.558   0.000   0.000   5.187
   54        1.630   3.657   0.000   0.000   5.287
   55        1.597   3.561   0.000   0.000   5.158
   56        1.621   3.644   0.000   0.000   5.265
   57        1.596   3.428   0.000   0.000   5.024
   58        1.601   3.529   0.000   0.000   5.130
   59        1.590   3.473   0.000   0.000   5.063
   60        1.612   3.570   0.000   0.000   5.182
   61        1.582   3.443   0.000   0.000   5.025
   62        1.603   3.578   0.000   0.000   5.181
   63        1.602   3.516   0.000   0.000   5.117
   64        1.592   3.492   0.000   0.000   5.084
   65        1.597   3.526   0.000   0.000   5.123
   66        1.582   3.476   0.000   0.000   5.058
   67        1.607   3.590   0.000   0.000   5.197
   68        1.627   3.467   0.000   0.000   5.094
   69        1.582   3.424   0.000   0.000   5.006
   70        1.610   3.562   0.000   0.000   5.172
   71        1.598   3.462   0.000   0.000   5.060
   72        1.603   3.393   0.000   0.000   4.997
   73        1.658   3.659   0.000   0.000   5.317
   74        1.585   3.520   0.000   0.000   5.106
   75        1.598   3.453   0.000   0.000   5.051
   76        1.596   3.525   0.000   0.000   5.121
   77        1.611   3.609   0.000   0.000   5.219
   78        1.604   3.581   0.000   0.000   5.185
   79        1.598   3.504   0.000   0.000   5.102
   80        1.593   3.516   0.000   0.000   5.109
   81        1.626   3.414   0.000   0.000   5.040
   82        1.603   3.530   0.000   0.000   5.134
   83        1.578   3.420   0.000   0.000   4.998
   84        1.584   3.485   0.000   0.000   5.069
   85        1.597   3.533   0.000   0.000   5.130
   86        1.627   3.623   0.000   0.000   5.250
   87        1.586   3.474   0.000   0.000   5.060
   88        1.581   3.249   0.000   0.000   4.830
   89        1.635   3.618   0.000   0.000   5.253
   90        1.582   3.393   0.000   0.000   4.975
   91        1.586   3.389   0.000   0.000   4.975
   92        1.574   3.329   0.000   0.000   4.903
   93        1.589   3.511   0.000   0.000   5.100
   94        1.588   3.513   0.000   0.000   5.101
   95        1.614   3.510   0.000   0.000   5.124
--------------------------------------------------
tot        183.448 404.161  44.927  53.365 685.901



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.006  -0.002   0.005  -0.094  -0.097
    2       -0.002  -0.001   0.008  -0.018  -0.013
    3       -4.360  -0.681  -0.691  -1.790  -7.522
    4       -0.014   0.003   0.011  -0.057  -0.056
    5       -0.008   0.001  -0.001  -0.039  -0.048
    6       -0.011   0.002  -0.007  -0.003  -0.019
    7       -0.019  -0.001   0.010  -0.105  -0.115
    8       -0.001   0.003  -0.005  -0.127  -0.130
    9       -4.605  -0.462  -0.743  -1.183  -6.994
   10       -0.000  -0.003   0.003  -0.082  -0.082
   11       -0.025  -0.009  -0.008  -0.073  -0.115
   12        0.003  -0.004   0.007  -0.067  -0.062
   13        0.001   0.001  -0.008  -0.078  -0.083
   14        0.001  -0.002  -0.001  -0.278  -0.280
   15       -0.024   0.002   0.003  -0.014  -0.033
   16       -0.012  -0.007   0.003  -0.067  -0.083
   17       -0.060  -0.063  -0.080  -0.276  -0.479
   18       -0.005  -0.015  -0.001  -0.028  -0.048
   19       -0.031  -0.004  -0.014  -0.177  -0.226
   20       -0.019  -0.001   0.001  -0.035  -0.054
   21        0.000  -0.000  -0.002  -0.099  -0.102
   22       -0.047  -0.032  -0.033  -0.193  -0.306
   23        0.012   0.230   0.067   0.115   0.423
   24        0.004   0.002   0.005  -0.042  -0.030
   25       -0.018   0.000  -0.000  -0.009  -0.028
   26       -0.044   0.000  -0.085  -0.100  -0.228
   27       -0.025   0.007   0.000   0.019   0.001
   28       -0.001   0.000   0.001  -0.065  -0.065
   29        0.003   0.003  -0.000  -0.035  -0.029
   30        0.002   0.007   0.015  -0.052  -0.027
   31       -0.002  -0.002   0.002  -0.049  -0.051
   32       -0.002  -0.001   0.003   0.002   0.002
   33       -0.003   0.209   0.000   0.000   0.206
   34       -0.005  -0.014   0.000   0.000  -0.019
   35       -0.002   0.034   0.000   0.000   0.031
   36       -0.001  -0.004   0.000   0.000  -0.005
   37       -0.004  -0.044   0.000   0.000  -0.048
   38       -0.001   0.032   0.000   0.000   0.031
   39       -0.000   0.002   0.000   0.000   0.002
   40       -0.004   0.030   0.000   0.000   0.026
   41        0.001   0.024   0.000   0.000   0.024
   42        0.002   0.248   0.000   0.000   0.250
   43       -0.001   0.028   0.000   0.000   0.027
   44       -0.004   0.036   0.000   0.000   0.032
   45       -0.000   0.002   0.000   0.000   0.002
   46       -0.020  -0.070   0.000   0.000  -0.090
   47        0.001   0.018   0.000   0.000   0.019
   48        0.001   0.049   0.000   0.000   0.051
   49        0.001   0.005   0.000   0.000   0.006
   50        0.020   0.343   0.000   0.000   0.363
   51       -0.002  -0.008   0.000   0.000  -0.010
   52       -0.001   0.006   0.000   0.000   0.006
   53        0.005   0.137   0.000   0.000   0.142
   54       -0.002   0.027   0.000   0.000   0.025
   55        0.000   0.006   0.000   0.000   0.007
   56        0.002   0.004   0.000   0.000   0.006
   57        0.006   0.242   0.000   0.000   0.248
   58        0.001   0.079   0.000   0.000   0.080
   59       -0.002  -0.028   0.000   0.000  -0.030
   60       -0.006  -0.004   0.000   0.000  -0.009
   61       -0.011  -0.068   0.000   0.000  -0.079
   62       -0.001   0.006   0.000   0.000   0.006
   63        0.001   0.028   0.000   0.000   0.029
   64       -0.012   0.033   0.000   0.000   0.021
   65       -0.001   0.005   0.000   0.000   0.005
   66       -0.014   0.029   0.000   0.000   0.014
   67        0.001   0.009   0.000   0.000   0.010
   68        0.015   0.383   0.000   0.000   0.398
   69       -0.000  -0.029   0.000   0.000  -0.029
   70        0.001   0.024   0.000   0.000   0.025
   71        0.004   0.088   0.000   0.000   0.093
   72       -0.001   0.016   0.000   0.000   0.015
   73        0.003   0.003   0.000   0.000   0.006
   74       -0.000   0.031   0.000   0.000   0.031
   75        0.002   0.091   0.000   0.000   0.093
   76        0.001   0.019   0.000   0.000   0.020
   77       -0.004  -0.054   0.000   0.000  -0.058
   78       -0.000   0.009   0.000   0.000   0.009
   79       -0.001   0.007   0.000   0.000   0.006
   80       -0.001   0.006   0.000   0.000   0.005
   81       -0.013  -0.195   0.000   0.000  -0.208
   82       -0.000   0.021   0.000   0.000   0.020
   83       -0.000   0.045   0.000   0.000   0.044
   84       -0.002   0.005   0.000   0.000   0.004
   85       -0.002   0.013   0.000   0.000   0.012
   86        0.004   0.114   0.000   0.000   0.118
   87        0.000  -0.008   0.000   0.000  -0.008
   88        0.002   0.221   0.000   0.000   0.223
   89       -0.002  -0.014   0.000   0.000  -0.015
   90       -0.001  -0.010   0.000   0.000  -0.011
   91        0.002   0.124   0.000   0.000   0.125
   92        0.001   0.073   0.000   0.000   0.074
   93       -0.001   0.013   0.000   0.000   0.012
   94        0.001   0.026   0.000   0.000   0.027
   95        0.007   0.215   0.000   0.000   0.222
--------------------------------------------------
tot         -9.355   1.642  -1.535  -5.101 -14.349

    CHARGE:  cpu time      0.0762: real time      0.0762
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     55.4047: real time     55.4362
    FORNL :  cpu time      0.6517: real time      0.6523
    STRESS:  cpu time      1.9825: real time      1.9841
    FORCOR:  cpu time      0.2728: real time      0.2728
    FORHAR:  cpu time      0.0243: real time      0.0243
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -16140.41835-18134.90466-15473.74234   539.05049    22.81146 -1377.82215
  Hartree  5583.48929  4553.30988  6878.21060   393.61987   159.12556  -368.67571
  E(xc)   -2799.63715 -2797.64632 -2802.92133    -0.09861     1.50966     3.31828
  Local   -4462.53512 -1792.86821 -6370.70045  -664.79859  -415.21319  1205.76790
  n-local  1179.30846  1232.48807  1208.74238   -24.37558     3.04998    80.25006
  augment  -223.45101  -236.21538  -261.82848     7.89536   -13.94778   -17.54776
  Kinetic 15569.09444 15550.37824 15567.67017    13.00888     5.14130   -51.33567
  Fock    -1101.20251 -1087.15431 -1091.52699    -8.84999     0.73908    17.46252
  -------------------------------------------------------------------------------------
  Total    1964.82014  1647.55940  2014.07565   255.45183  -236.78394  -508.58251
  in kB    2547.23545  2135.93175  2611.09137   331.17329  -306.97183  -659.33740
  external pressure =     2431.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.121E+03 -.147E+03 -.141E+03   0.536E+02 0.134E+03 0.985E+02   -.253E+00 -.559E+00 -.744E+00   0.719E+02 0.131E+02 0.469E+02
   -.892E+02 0.376E+02 -.481E+02   0.110E+03 0.108E+02 0.219E+02   0.416E+01 -.253E+01 -.162E+00   -.212E+02 -.521E+02 0.234E+02
   0.139E+02 -.215E+03 0.112E+03   0.973E+03 0.459E+03 -.109E+04   0.113E+02 0.377E+01 -.202E+02   -.356E+03 -.235E+02 0.298E+03
   0.653E+02 -.231E+03 0.941E+02   -.158E+02 0.147E+03 -.412E+02   0.196E+01 -.993E-02 -.727E+00   -.537E+02 0.850E+02 -.501E+02
   -.100E+03 -.337E+03 -.716E+02   0.785E+02 0.351E+03 0.882E+02   0.143E+01 0.548E+00 -.400E+01   0.215E+02 -.114E+02 -.156E+02
   0.650E+02 -.701E+02 -.274E+03   -.911E+02 0.915E+02 0.279E+03   0.448E+00 0.522E+01 0.545E+00   0.265E+02 -.213E+02 -.718E+01
   0.219E+03 0.131E+03 0.347E+02   -.125E+03 -.180E+03 -.201E+01   -.804E+00 -.303E+00 0.836E-01   -.962E+02 0.475E+02 -.310E+02
   -.243E+03 -.409E+03 -.130E+03   0.126E+03 0.300E+03 0.120E+03   -.243E+01 0.105E+01 0.230E+01   0.124E+03 0.110E+03 0.110E+02
   0.285E+03 -.115E+03 -.205E+03   -.986E+03 -.185E+03 0.986E+03   -.210E+02 -.879E+01 0.258E+02   0.554E+02 0.894E+02 -.101E+03
   0.330E+03 0.853E+02 -.350E+02   -.252E+03 -.768E+01 0.275E+02   0.362E+00 0.431E+01 -.796E+00   -.815E+02 -.828E+02 0.115E+02
   -.766E+02 -.106E+03 0.953E+02   -.261E+02 0.882E+02 -.272E+02   0.238E+01 -.199E+01 -.953E-01   0.989E+02 0.210E+02 -.689E+02
   0.279E+03 -.515E+02 0.865E+02   -.252E+03 0.124E+03 -.365E+02   -.887E+00 -.172E+01 -.490E+00   -.289E+02 -.685E+02 -.537E+02
   0.442E+02 -.944E+02 0.649E+02   -.238E+02 0.743E+02 -.476E+02   0.198E+01 0.969E+00 -.479E+00   -.263E+02 0.190E+02 -.174E+02
   -.995E+02 0.264E+03 0.144E+03   0.139E+03 -.128E+03 -.419E+02   -.127E+01 0.159E+00 -.459E+00   -.352E+02 -.135E+03 -.106E+03
   -.158E+03 0.247E+03 0.157E+03   0.216E+02 -.270E+03 -.672E+02   -.161E+01 0.898E+00 -.310E+01   0.135E+03 0.185E+02 -.914E+02
   -.151E+03 -.139E+03 -.169E+02   0.214E+03 0.177E+03 0.505E+01   -.588E+00 -.188E+01 -.165E+01   -.643E+02 -.358E+02 0.146E+02
   0.322E+03 0.404E+02 -.111E+04   -.870E+02 -.134E+03 0.511E+03   -.626E+01 0.161E+01 0.303E+02   -.237E+03 0.951E+02 0.616E+03
   -.169E+03 0.189E+03 -.166E+03   0.701E+02 -.253E+03 0.150E+03   0.394E+01 0.398E+01 0.288E+01   0.984E+02 0.628E+02 0.141E+02
   0.891E+02 -.289E+03 -.121E+03   -.180E+02 0.229E+03 0.908E+02   -.245E+01 -.822E+00 -.115E+01   -.679E+02 0.695E+02 0.361E+02
   -.388E+03 -.433E+03 0.265E+03   0.364E+03 0.441E+03 -.273E+03   0.519E+01 0.342E+01 -.292E+01   0.207E+02 -.101E+02 0.111E+02
   0.123E+03 0.381E+03 0.322E+03   -.150E+03 -.362E+03 -.327E+03   -.247E+00 -.457E+01 -.213E+01   0.292E+02 -.142E+02 0.644E+01
   0.446E+03 0.207E+02 -.410E+02   -.366E+03 -.976E+02 0.410E+02   -.258E+01 0.335E+01 -.306E+01   -.876E+02 0.721E+02 0.109E+02
   -.568E+02 0.801E+01 0.282E+03   0.360E+02 -.414E+02 -.280E+03   -.276E+01 0.160E+01 -.249E+01   0.256E+02 0.238E+02 -.135E+02
   0.262E+02 -.124E+03 0.133E+03   -.473E+02 0.141E+03 -.128E+03   -.667E+00 -.822E+00 0.821E+00   0.232E+02 -.156E+02 -.750E+01
   0.511E+02 0.797E+02 0.636E+02   -.394E+02 -.552E+02 -.637E+02   -.159E+01 -.281E-01 -.118E+01   -.113E+02 -.229E+02 0.212E+01
   -.590E+02 0.165E+03 0.467E+03   0.206E+03 -.228E+03 -.808E+03   -.401E+02 0.765E+01 0.166E+03   -.799E+02 0.482E+02 0.858E+02
   -.265E+03 0.361E+03 -.174E+03   0.300E+03 -.280E+03 0.899E+02   0.757E+00 0.233E+01 0.135E+01   -.336E+02 -.945E+02 0.919E+02
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   0.168E+03 -.301E+03 0.297E+01   -.196E+03 0.319E+03 0.130E+02   0.114E+02 -.136E+02 -.532E+00   0.409E+01 0.805E+01 -.102E+02
   0.179E+03 -.220E+02 -.256E+03   -.190E+03 0.564E+02 0.268E+03   0.761E+01 0.106E+01 -.723E+01   -.470E+00 -.309E+02 0.348E+01
   0.247E+03 0.161E+03 0.146E+03   -.871E+02 -.750E+02 -.636E+02   0.760E+01 -.328E+00 0.186E+01   -.174E+03 -.886E+02 -.881E+02
   -.900E+02 -.152E+03 0.154E+03   -.353E+02 0.207E+02 -.480E+02   0.112E+01 -.251E+01 0.724E+01   0.126E+03 0.139E+03 -.118E+03
   -.487E+02 -.140E+03 0.160E+03   0.309E+02 0.141E+03 -.160E+03   0.109E+01 0.199E+01 0.184E+01   0.175E+02 -.129E+01 -.428E+01
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   0.933E+01 0.351E+03 -.100E+03   -.720E+02 -.364E+03 0.100E+03   0.584E+01 0.123E+02 0.547E+01   0.548E+02 -.428E+01 -.687E+01
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   -.163E+03 -.252E+03 -.193E+03   0.132E+03 0.254E+03 0.193E+03   -.847E+01 -.500E+01 -.510E+01   0.416E+02 0.397E+01 0.597E+01
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   0.297E+01 -.136E+03 -.908E+02   -.374E+01 0.102E+03 0.106E+03   0.320E+01 0.221E+01 -.125E+01   -.373E+01 0.302E+02 -.103E+02
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   0.874E+01 0.795E+02 -.253E+02   0.300E+01 -.954E+02 0.225E+02   -.558E+00 -.394E+01 0.137E+01   -.872E+01 0.192E+02 0.741E-01
   0.159E+03 -.626E+02 0.352E+02   -.726E+01 -.752E+02 -.101E+02   0.454E+01 -.965E+00 -.227E+01   -.159E+03 0.137E+03 -.231E+02
   -.757E+02 -.308E+03 0.101E+03   0.170E+02 0.311E+03 -.108E+03   0.151E+01 -.302E+01 0.649E+01   0.567E+02 0.316E+01 -.945E+00
   0.326E+03 0.465E+02 0.288E+02   -.330E+03 -.512E+00 -.324E+02   0.553E+01 0.284E+01 -.275E+00   -.446E+01 -.508E+02 0.362E+01
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   -.251E+02 -.686E+01 -.672E+01   0.416E+02 0.313E+02 -.170E+01   -.144E+01 -.533E+01 0.869E+01   -.139E+02 -.208E+02 0.277E+00
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   -.234E+03 -.838E+02 0.347E+02   0.246E+03 0.117E+03 -.456E+02   -.146E+01 -.376E+01 -.364E+01   -.852E+01 -.293E+02 0.146E+02
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   0.513E+02 0.469E+02 0.483E+02   -.481E+02 -.482E+02 -.437E+02   -.225E+01 -.316E+01 -.430E+01   -.124E+01 0.464E+01 -.109E+01
   0.106E+03 -.664E+02 -.145E+02   -.802E+02 0.467E+02 0.125E+02   0.150E+01 0.419E+01 0.372E+00   -.290E+02 0.197E+02 0.657E+00
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   -.233E+03 -.205E+03 -.104E+03   0.196E+03 0.117E+03 -.589E+01   -.663E+01 -.749E+01 -.132E+00   0.563E+02 0.105E+03 0.112E+03
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 -----------------------------------------------------------------------------------------------
   0.231E+03 -.285E+03 -.814E+03   -.121E-11 -.114E-12 0.327E-12   0.101E+02 0.750E+01 0.131E+03   -.283E+03 0.275E+03 0.687E+03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.29545      0.19545     10.70309         5.456501      0.098366      3.928775
      7.96574      2.88413      0.04142         5.808661     -7.134297     -3.308638
      8.16839      0.19528      2.30624       612.099291    212.976399   -669.197442
      0.01797      0.09577     10.41887        -1.399313      1.203598      1.950033
      2.49725      2.54032      0.15351         1.879450      4.117005     -4.174584
      5.49100      5.16689      0.05666         2.117379      7.730087     -2.180655
      8.11996      8.15993     10.50521        -3.461048     -2.013657      2.507247
      2.65651     10.64996      2.44560         4.542136      2.609281      4.206227
      7.44642     -0.05424      3.07675      -652.054284   -214.535128    689.092828
      8.12613      5.25801      2.44236        -3.054809      0.790248      2.801170
      5.26920     10.65522      5.36506         0.355822      0.477169     -1.037245
      8.00483      2.56184      5.36397        -2.724731      1.206983     -4.166985
      8.09072     -0.01900      7.96817        -3.336926      0.475582     -0.949872
      0.09932      5.47286      0.40089         3.147527      0.494030     -4.933499
      2.90136      8.12172      0.26966        -3.305934     -3.511735     -5.643212
      0.17252      2.58225      2.69603        -1.890396      0.337079      0.073542
     -0.17989      8.22584      3.88655        -7.482473      3.096952     49.834928
      5.10022      7.82902      2.64689         6.395600      4.188874      3.205492
      0.10278     -0.05252      5.42071         0.729854      8.441113      4.101809
      2.49672      2.49416      5.45941         4.524654      2.854462     -0.463930
      5.17664      5.65360      5.59929         2.611796     -0.932887     -0.318341
      8.20111      8.01428      5.30621       -10.865296     -0.686454      6.783572
      2.81029      0.03446      8.44879         2.679929     -8.631339    -16.080291
      5.35868      2.57163      8.10452         1.426752      1.861940     -1.802036
      8.07990      5.31427      7.85102        -1.662874      1.648790      0.581060
      0.21592      8.11767      2.43314        32.121216    -12.321039    -97.175634
      0.10710      5.59284      5.02370         3.326671    -10.290209      9.431976
      2.55598      8.26144      5.45502         6.927508     -0.180825      4.541772
     -0.35124      2.71624      7.76529         5.560482      4.415684      2.376318
      2.91018      5.52748      8.31757        -5.254408     -0.238933     -0.721537
      5.38115      8.14648      8.25831         1.595949     -0.331128     -1.842307
     -0.00343      8.33685      8.11153         5.000926     -8.356199     -1.384263
      9.33212      4.25034      4.40182        -1.119307     -2.003090     -2.730256
      1.16434      7.08249      4.05751        21.407147    -16.180478      5.030977
      1.38873      4.33308      6.63198        -0.168507     -1.419147     -0.248435
      6.74740      6.43052      4.03551        -0.253380      0.936605     -0.178892
      9.53835      9.45235      4.04026       -27.955644     30.250781      5.649491
      1.57176      1.08955      4.25576        -1.410212      1.286591     -3.220483
      6.56710      3.89309      6.65929         0.988658      0.381461     -0.902174
      9.37527      6.99869      6.75073         0.201075     -2.377864     -0.632093
      1.26389      9.55817      6.84023         0.897395      0.958405     -0.401966
      9.20598      4.24851      9.46831         1.602786     -0.562516     -1.009087
      1.34206      6.91494      9.56912         0.787716     -0.163379     -0.413137
      1.47407      3.88176      1.40995        -0.226113      0.216974      0.569876
      3.95484      9.29328      3.84346         1.033890      1.189347     -0.339583
      6.46314      1.20267      3.69183        -3.339139      3.428627      3.000405
      3.98480      6.96909      6.93585         0.807276     -1.145332      0.386168
      6.60501      9.44460      6.88274         1.881780      0.230317     -2.379464
      9.49200      1.44130      6.38117        -0.852118     -1.542593      0.572923
      4.15491      4.06459      9.49266        -1.530655     -0.787518     -4.786747
      6.67756      6.53325      9.06529         0.472352      2.169127      2.263646
      9.70174      9.15041      9.51468        -3.797495      2.162965      0.787788
      1.66274      1.09840      9.01168       -10.804681     11.350440      5.181931
      6.90720      4.00713      0.89982        -2.645188      4.782204      8.173359
      9.37438      6.93112      1.42936        -5.405933     -2.975880     -4.219813
      1.52755      9.34136      1.23984         2.528164      5.556532     -4.451109
      3.98838      1.20001      7.03812         1.374707      1.901626     -2.812933
      4.02876      9.44658      9.35442         4.001124     -2.265194      3.647754
      6.99147      1.61280      9.48837        -2.481166     -3.011153     -2.329153
      4.09917      6.85477      1.44566        -0.756346     -3.501414     -0.522754
      6.86657      9.48784      1.18724        -1.291689     -1.761071      0.154988
      9.39770      1.47106      1.18625         2.766601      2.876791     -1.567493
      3.78750      1.25844      1.27620         1.175952      0.572881      0.340200
      6.56284      1.47719      1.29989        -0.136432     -1.066164      0.727571
      9.50510      3.99373      1.46044         1.037576      0.555799      0.855496
      9.42534      1.48172      3.84661        -1.507263     -0.425893      2.365733
      1.24637      1.23605      0.92993        -0.409280     -0.731197      4.037223
      4.17300      3.86940      0.47723        -1.779347     -2.834288      5.400149
      6.54811      6.95697      1.30374         2.861075     -1.112342     -1.201774
      9.58837      9.79428      1.03655        -2.014400     -1.650209     -0.654250
      3.97141      0.85203      4.21219         0.115378      2.980182     -0.471656
      7.41609      3.78594      3.72554        -1.012296     -1.440657     -0.274567
      9.38250      6.71429      4.03468       -13.420401    -15.672236     -1.095030
      6.56702      1.24379      6.52663         2.506594      0.455339     -0.333429
      9.23999      4.20923      6.47187         1.335900     -2.473536      1.759975
      9.35891      1.25220      9.17203         1.713464      0.496911     -0.793961
      1.61631      6.82624      1.23325         3.058224     -5.539633     -1.273700
      4.01303      9.48652      1.17408         3.878379      1.475011      2.528512
      0.99553      3.70656      4.19104         1.800918     -0.072883     -0.415397
      4.01968      7.06744      4.37370         0.850373     -2.908071      0.544193
      6.78381      9.53296      3.84165        -7.298676     -8.264807      7.350418
      1.47148      1.47650      6.68359        -3.061922     -0.857429      1.250217
      3.97924      3.90621      6.66697         0.839616      1.093888     -0.098886
      6.71278      6.84134      6.66797        -0.264461     -0.116525     -1.363773
      9.38543      9.21997      6.82372        -1.406598      5.054082     -0.914719
      3.83203      1.14049      9.26128         9.660545      9.882094      8.116756
      6.66416      3.93436      9.34330        -0.416501      1.287961     -1.934252
      9.23239      6.47066      9.31564         0.934121      2.238892      1.763028
      1.37578      9.53646      3.97776        12.105738      8.756270      2.132251
      1.34618      6.84380      6.94600         0.924055      0.932148     -1.348257
      4.00746      9.57493      6.93363         0.565853     -1.555374     -2.619010
      1.09423      4.05827      9.34725         1.287211     -0.481406      0.916433
      4.16430      6.80475      9.75283         0.283420     -0.672671     -1.898912
      6.66330      9.81376      9.32528         2.038550     -2.136115      1.018065
      1.66352      9.65924      9.36350        -4.774079     -5.612003      3.275342
 -----------------------------------------------------------------------------------
    total drift:                              -38.456562    -13.412074     -2.952056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -770.95669044 eV

  energy  without entropy=     -770.95575994  energy(sigma->0) =     -770.95622519

 d Force = 0.3708095E+02[-0.110E+04, 0.118E+04]  d Energy =-0.2547027E+03 0.292E+03
 d Force = 0.2224350E+04[-0.513E+04, 0.958E+04]  d Ewald  =-0.4151940E+04 0.638E+04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      4.0621: real time      4.0639


--------------------------------------------------------------------------------------------------------


 Steepest descent step on ions:
 trial-energy change:  254.702739  1 .order  -37.080947-1175.908006 1101.746113
  (g-gl).g = 0.118E+04      g.g   = 0.118E+04  gl.gl    = 0.000E+00
 g(Force)  = 0.118E+04   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.34305  (harmonic =   0.51628) maximal distance =1.25729423
 next E    = -1215.578887   (d E  =-189.91946)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0271: real time      0.0621
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64546.06 KBytes
  max/ min on nodes  :       4787.94       3652.00

    ORTHCH:  cpu time      0.2131: real time      0.2132
     LOOP+:  cpu time   1285.9902: real time   1287.3330


--------------------------------------- Ionic step        3  -------------------------------------------




--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2677: real time      0.2682
    SETDIJ:  cpu time      3.8011: real time      3.8025
     EDDAV:  cpu time     27.5096: real time     27.5297
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6589: real time     31.6810

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.3820595E+03  (-0.2382604E+04)
 number of electron     762.0000088 magnetization       0.0012766
 augmentation part       23.2742406 magnetization      -2.0638787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11909.01737558
  -exchange      EXHF   =      2037.63829679
  -V(xc)+E(xc)   XCENC  =      1558.33263773
  PAW double counting   =    117252.38510049  -116766.96085174
  entropy T*S    EENTRO =        -0.07609368
  eigenvalues    EBANDS =     -3855.64577016
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -388.78428430 eV

  energy without entropy =     -388.70819062  energy(sigma->0) =     -388.74623746
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2965
    SETDIJ:  cpu time      3.8223: real time      3.8239
     EDDAV:  cpu time     28.0640: real time     28.0843
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2448: real time     32.2841

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.6935099E+03  (-0.1507555E+04)
 number of electron     762.0000053 magnetization      -0.0007660
 augmentation part       27.9781531 magnetization      -2.3088481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11644.43036551
  -exchange      EXHF   =      1924.43645976
  -V(xc)+E(xc)   XCENC  =      1518.76974407
  PAW double counting   =     92452.24094913   -92021.60836054
  entropy T*S    EENTRO =        -0.04041340
  eigenvalues    EBANDS =     -4606.22200390
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1082.29421855 eV

  energy without entropy =    -1082.25380515  energy(sigma->0) =    -1082.27401185
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2956
    SETDIJ:  cpu time      3.8323: real time      3.8337
     EDDAV:  cpu time     26.8048: real time     26.8235
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9974: real time     31.0348

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.1805301E+03  (-0.1438097E+04)
 number of electron     762.0000031 magnetization       0.0004596
 augmentation part       18.8073354 magnetization      -1.8488421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11893.34863611
  -exchange      EXHF   =      1989.41692364
  -V(xc)+E(xc)   XCENC  =      1518.38213829
  PAW double counting   =     87520.07152740   -87232.85112683
  entropy T*S    EENTRO =        -0.10051761
  eigenvalues    EBANDS =     -4097.89420999
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -901.76412936 eV

  energy without entropy =     -901.66361175  energy(sigma->0) =     -901.71387055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2879: real time      0.3029
    SETDIJ:  cpu time      3.8255: real time      3.8268
     EDDAV:  cpu time     27.8203: real time     27.8395
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0147: real time     32.0501

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.2226141E+02  (-0.4574349E+03)
 number of electron     762.0000016 magnetization      -0.0002758
 augmentation part        7.4248867 magnetization      -3.0151432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11896.78241945
  -exchange      EXHF   =      1975.89204683
  -V(xc)+E(xc)   XCENC  =      1521.26749122
  PAW double counting   =     78351.63086686   -77989.83799412
  entropy T*S    EENTRO =        -0.01093559
  eigenvalues    EBANDS =     -4180.74436995
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -924.02554236 eV

  energy without entropy =     -924.01460677  energy(sigma->0) =     -924.02007456
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2965
    SETDIJ:  cpu time      3.8082: real time      3.8098
     EDDAV:  cpu time     27.2514: real time     27.2686
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4208: real time     31.4554

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.6761871E+02  (-0.7094960E+03)
 number of electron     762.0000006 magnetization       0.0001653
 augmentation part        5.8721938 magnetization      -1.7231313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11946.93053043
  -exchange      EXHF   =      2039.03754917
  -V(xc)+E(xc)   XCENC  =      1533.01701728
  PAW double counting   =     74577.10345449   -74190.84324391
  entropy T*S    EENTRO =        -0.05095684
  eigenvalues    EBANDS =     -4297.53731103
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.64424942 eV

  energy without entropy =     -991.59329258  energy(sigma->0) =     -991.61877100
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3015: real time      0.3017
    SETDIJ:  cpu time      3.8538: real time      3.8555
     EDDAV:  cpu time     27.4634: real time     27.4814
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0787: real time      0.0797
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6998: real time     31.7207

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.8347041E+02  (-0.5610889E+03)
 number of electron     762.0000002 magnetization      -0.0000993
 augmentation part        4.8892800 magnetization      -1.2918297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11907.15784446
  -exchange      EXHF   =      2034.22771216
  -V(xc)+E(xc)   XCENC  =      1535.66610732
  PAW double counting   =     71214.11934037   -70786.17064103
  entropy T*S    EENTRO =        -0.02134267
  eigenvalues    EBANDS =     -4460.33776415
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1075.11466061 eV

  energy without entropy =    -1075.09331794  energy(sigma->0) =    -1075.10398927
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2852: real time      0.3028
    SETDIJ:  cpu time      3.8313: real time      3.8331
     EDDAV:  cpu time     26.6260: real time     26.6451
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8235: real time     30.8620

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.4755944E+02  (-0.8453656E+03)
 number of electron     761.9999999 magnetization       0.0000595
 augmentation part        4.1367888 magnetization      -0.9849423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11897.52366116
  -exchange      EXHF   =      2040.34721187
  -V(xc)+E(xc)   XCENC  =      1535.00450929
  PAW double counting   =     70631.28812406   -70227.33095835
  entropy T*S    EENTRO =        -0.05178772
  eigenvalues    EBANDS =     -4498.96731421
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1122.67410436 eV

  energy without entropy =    -1122.62231664  energy(sigma->0) =    -1122.64821050
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2959
    SETDIJ:  cpu time      3.7920: real time      3.7936
     EDDAV:  cpu time     27.9153: real time     27.9334
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0885: real time      0.0889
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0778: real time     32.1143

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.1287223E+03  (-0.1836380E+03)
 number of electron     761.9999997 magnetization      -0.0000359
 augmentation part       -7.4395299 magnetization      -1.0677356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11763.33259875
  -exchange      EXHF   =      2018.59095810
  -V(xc)+E(xc)   XCENC  =      1529.59949269
  PAW double counting   =     68723.48053301   -68269.38107799
  entropy T*S    EENTRO =        -0.02044493
  eigenvalues    EBANDS =     -4527.44847913
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -993.95184515 eV

  energy without entropy =     -993.93140022  energy(sigma->0) =     -993.94162269
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3055: real time      0.3201
    SETDIJ:  cpu time      3.8188: real time      3.8205
     EDDAV:  cpu time     27.2916: real time     27.3111
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.4954: real time     31.5313

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.2455327E+02  (-0.7976384E+02)
 number of electron     761.9999995 magnetization       0.0000213
 augmentation part       -8.1466095 magnetization      -1.3845602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11729.22605531
  -exchange      EXHF   =      2068.27567030
  -V(xc)+E(xc)   XCENC  =      1535.38193096
  PAW double counting   =     67689.69671888   -67184.43339675
  entropy T*S    EENTRO =        -0.01198950
  eigenvalues    EBANDS =     -4643.64122977
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -969.39857933 eV

  energy without entropy =     -969.38658983  energy(sigma->0) =     -969.39258458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2868: real time      0.3019
    SETDIJ:  cpu time      3.8211: real time      3.8229
     EDDAV:  cpu time     26.8678: real time     26.8868
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0547: real time     31.0906

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.8368686E+01  (-0.8876775E+02)
 number of electron     761.9999997 magnetization      -0.0000128
 augmentation part       -1.7064204 magnetization      -0.1657112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11748.33609635
  -exchange      EXHF   =      2076.11699277
  -V(xc)+E(xc)   XCENC  =      1539.97885947
  PAW double counting   =     66819.16279850   -66290.27033022
  entropy T*S    EENTRO =        -0.03481369
  eigenvalues    EBANDS =     -4668.94444751
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -977.76726519 eV

  energy without entropy =     -977.73245150  energy(sigma->0) =     -977.74985835
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3022: real time      0.3024
    SETDIJ:  cpu time      3.7401: real time      3.7421
     EDDAV:  cpu time     26.7244: real time     26.7437
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8473: real time     30.8688

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.1595969E+03  (-0.6876433E+03)
 number of electron     761.9999997 magnetization       0.0000074
 augmentation part        3.1614159 magnetization      -1.5513588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11827.11007715
  -exchange      EXHF   =      2049.18697229
  -V(xc)+E(xc)   XCENC  =      1536.23947978
  PAW double counting   =     66828.14228531   -66343.52865176
  entropy T*S    EENTRO =        -0.04091306
  eigenvalues    EBANDS =     -4674.81306739
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1137.36420013 eV

  energy without entropy =    -1137.32328707  energy(sigma->0) =    -1137.34374360
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2865: real time      0.3027
    SETDIJ:  cpu time      3.8065: real time      3.8085
     EDDAV:  cpu time     27.1437: real time     27.1635
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3174: real time     31.3555

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.1125165E+03  (-0.2545066E+03)
 number of electron     761.9999995 magnetization      -0.0000045
 augmentation part       -6.1398976 magnetization      -1.1400739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11770.47486098
  -exchange      EXHF   =      2026.24924941
  -V(xc)+E(xc)   XCENC  =      1530.94476736
  PAW double counting   =     66075.90346817   -65584.91962831
  entropy T*S    EENTRO =        -0.06963408
  eigenvalues    EBANDS =     -4597.04084403
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1024.84771060 eV

  energy without entropy =    -1024.77807653  energy(sigma->0) =    -1024.81289356
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2958
    SETDIJ:  cpu time      3.7600: real time      3.7614
     EDDAV:  cpu time     27.6822: real time     27.7038
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8173: real time     31.8411

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.4350476E+02  (-0.1177389E+03)
 number of electron     761.9999994 magnetization       0.0000027
 augmentation part      -10.2426795 magnetization      -0.8707512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11749.32548880
  -exchange      EXHF   =      2062.51735810
  -V(xc)+E(xc)   XCENC  =      1533.82809476
  PAW double counting   =     65887.78994039   -65364.29035989
  entropy T*S    EENTRO =        -0.05117700
  eigenvalues    EBANDS =     -4646.37109198
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.34295257 eV

  energy without entropy =     -981.29177557  energy(sigma->0) =     -981.31736407
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2858: real time      0.3029
    SETDIJ:  cpu time      3.7026: real time      3.7039
     EDDAV:  cpu time     28.1367: real time     28.1564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2039: real time     32.2422

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.1076587E+02  (-0.6142680E+02)
 number of electron     761.9999997 magnetization      -0.0000017
 augmentation part       -3.6288309 magnetization      -0.9151876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11774.37595739
  -exchange      EXHF   =      2083.08276193
  -V(xc)+E(xc)   XCENC  =      1539.70769435
  PAW double counting   =     65555.93115449   -65005.80897284
  entropy T*S    EENTRO =        -0.00000501
  eigenvalues    EBANDS =     -4685.20526861
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.10882123 eV

  energy without entropy =     -992.10881622  energy(sigma->0) =     -992.10881872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2885: real time      0.2968
    SETDIJ:  cpu time      3.8018: real time      3.8035
     EDDAV:  cpu time     26.6737: real time     26.6917
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8452: real time     30.8732

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) :-0.1243389E+03  (-0.5950495E+03)
 number of electron     761.9999996 magnetization       0.0000011
 augmentation part        3.5075573 magnetization      -1.1404542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11850.92178471
  -exchange      EXHF   =      2056.80432781
  -V(xc)+E(xc)   XCENC  =      1537.45908362
  PAW double counting   =     65969.34749785   -65463.61289612
  entropy T*S    EENTRO =        -0.05389809
  eigenvalues    EBANDS =     -4660.02983261
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1116.44773040 eV

  energy without entropy =    -1116.39383232  energy(sigma->0) =    -1116.42078136
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2871: real time      0.3032
    SETDIJ:  cpu time      3.8449: real time      3.8462
     EDDAV:  cpu time     27.1546: real time     27.1744
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3650: real time     31.4023

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.6259676E+02  (-0.3789409E+03)
 number of electron     761.9999995 magnetization      -0.0000006
 augmentation part       -2.9021710 magnetization      -0.6711288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11802.51159284
  -exchange      EXHF   =      2023.54055742
  -V(xc)+E(xc)   XCENC  =      1531.17163286
  PAW double counting   =     65610.90979125   -65118.92621532
  entropy T*S    EENTRO =        -0.00000397
  eigenvalues    EBANDS =     -4592.59491295
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1053.85097170 eV

  energy without entropy =    -1053.85096774  energy(sigma->0) =    -1053.85096972
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2854: real time      0.3013
    SETDIJ:  cpu time      3.7894: real time      3.7911
     EDDAV:  cpu time     26.7779: real time     26.7974
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0784: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9338: real time     30.9708

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.7583909E+02  (-0.1396780E+03)
 number of electron     761.9999994 magnetization       0.0000003
 augmentation part      -11.1161359 magnetization      -0.5445504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11780.30491390
  -exchange      EXHF   =      2050.85994344
  -V(xc)+E(xc)   XCENC  =      1531.63192895
  PAW double counting   =     65666.93136209   -65151.28266153
  entropy T*S    EENTRO =        -0.06863338
  eigenvalues    EBANDS =     -4590.33867582
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -978.01187830 eV

  energy without entropy =     -977.94324493  energy(sigma->0) =     -977.97756161
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2964
    SETDIJ:  cpu time      3.7029: real time      3.7048
     EDDAV:  cpu time     27.9782: real time     27.9973
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.0564: real time     32.0775

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.1065830E+02  (-0.5682069E+02)
 number of electron     761.9999996 magnetization      -0.0000001
 augmentation part       -4.9154519 magnetization      -0.7083276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11775.26686589
  -exchange      EXHF   =      2078.76622013
  -V(xc)+E(xc)   XCENC  =      1537.39038754
  PAW double counting   =     65522.70151949   -64973.49936383
  entropy T*S    EENTRO =        -0.00036614
  eigenvalues    EBANDS =     -4673.32148036
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -988.67017722 eV

  energy without entropy =     -988.66981108  energy(sigma->0) =     -988.66999415
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2958
    SETDIJ:  cpu time      3.8283: real time      3.8301
     EDDAV:  cpu time     26.7487: real time     26.7667
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9379: real time     30.9733

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.9214524E+02  (-0.5104879E+03)
 number of electron     761.9999995 magnetization       0.0000003
 augmentation part        1.1454176 magnetization      -1.5497690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11861.54997113
  -exchange      EXHF   =      2064.94870444
  -V(xc)+E(xc)   XCENC  =      1537.72517181
  PAW double counting   =     65852.81890626   -65338.41959614
  entropy T*S    EENTRO =        -0.04405106
  eigenvalues    EBANDS =     -4630.85435543
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1080.81541941 eV

  energy without entropy =    -1080.77136836  energy(sigma->0) =    -1080.79339388
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2847: real time      0.3014
    SETDIJ:  cpu time      3.8360: real time      3.8376
     EDDAV:  cpu time     27.1230: real time     27.1415
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3240: real time     31.3608

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.5888229E+02  (-0.2920363E+03)
 number of electron     761.9999994 magnetization      -0.0000000
 augmentation part       -5.2190997 magnetization       0.6384628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11806.66452056
  -exchange      EXHF   =      2030.40326509
  -V(xc)+E(xc)   XCENC  =      1533.47413471
  PAW double counting   =     65454.21511466   -64946.35771673
  entropy T*S    EENTRO =        -0.01924232
  eigenvalues    EBANDS =     -4581.54393602
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.93312932 eV

  energy without entropy =    -1021.91388700  energy(sigma->0) =    -1021.92350816
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2869: real time      0.3017
    SETDIJ:  cpu time      3.7899: real time      3.7916
     EDDAV:  cpu time     27.0209: real time     27.0387
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1788: real time     31.2130

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.5629900E+02  (-0.9021701E+02)
 number of electron     761.9999993 magnetization       0.0000000
 augmentation part      -11.7173230 magnetization      -0.0530453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11778.14704865
  -exchange      EXHF   =      2053.75753770
  -V(xc)+E(xc)   XCENC  =      1536.08502840
  PAW double counting   =     65510.89238209   -64982.25560305
  entropy T*S    EENTRO =        -0.03080235
  eigenvalues    EBANDS =     -4600.49539725
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -965.63413127 eV

  energy without entropy =     -965.60332892  energy(sigma->0) =     -965.61873009
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2829: real time      0.2968
    SETDIJ:  cpu time      3.7215: real time      3.7228
     EDDAV:  cpu time     27.7085: real time     27.7285
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7924: real time     31.8276

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.1462940E+02  (-0.4159589E+02)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part       -5.0116028 magnetization      -0.8188652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11777.43919745
  -exchange      EXHF   =      2079.56462112
  -V(xc)+E(xc)   XCENC  =      1538.50315966
  PAW double counting   =     65380.54157595   -64823.60138259
  entropy T*S    EENTRO =        -0.00058495
  eigenvalues    EBANDS =     -4672.39149922
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -980.26353563 eV

  energy without entropy =     -980.26295069  energy(sigma->0) =     -980.26324316
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2958
    SETDIJ:  cpu time      3.8037: real time      3.8058
     EDDAV:  cpu time     26.8541: real time     26.8733
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0334: real time     31.0548

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.1406726E+03  (-0.6059634E+03)
 number of electron     761.9999995 magnetization      -0.0000001
 augmentation part        1.5748746 magnetization      -1.2817411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11863.59152586
  -exchange      EXHF   =      2062.26445270
  -V(xc)+E(xc)   XCENC  =      1537.55737274
  PAW double counting   =     65857.65770355   -65343.85581623
  entropy T*S    EENTRO =        -0.05631546
  eigenvalues    EBANDS =     -4665.47180794
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1120.93616465 eV

  energy without entropy =    -1120.87984919  energy(sigma->0) =    -1120.90800692
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2865: real time      0.3011
    SETDIJ:  cpu time      3.8220: real time      3.8233
     EDDAV:  cpu time     27.1715: real time     27.1916
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3592: real time     31.3952

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.3318658E+02  (-0.4938147E+03)
 number of electron     761.9999994 magnetization      -0.0000000
 augmentation part       -2.7697204 magnetization       0.1040545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11816.23434665
  -exchange      EXHF   =      2034.56730447
  -V(xc)+E(xc)   XCENC  =      1532.87999090
  PAW double counting   =     65547.12400188   -65049.61188685
  entropy T*S    EENTRO =        -0.02668362
  eigenvalues    EBANDS =     -4631.00773550
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1087.74958352 eV

  energy without entropy =    -1087.72289990  energy(sigma->0) =    -1087.73624171
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.3030: real time      0.3032
    SETDIJ:  cpu time      3.7920: real time      3.7939
     EDDAV:  cpu time     26.7797: real time     26.7980
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9550: real time     30.9754

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.1036858E+03  (-0.1548293E+03)
 number of electron     761.9999993 magnetization      -0.0000000
 augmentation part      -11.4297107 magnetization       0.1173366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11789.50030082
  -exchange      EXHF   =      2048.12235786
  -V(xc)+E(xc)   XCENC  =      1531.90155426
  PAW double counting   =     65660.52803889   -65140.74176984
  entropy T*S    EENTRO =        -0.06422653
  eigenvalues    EBANDS =     -4588.86922254
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -984.06379688 eV

  energy without entropy =     -983.99957035  energy(sigma->0) =     -984.03168361
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2965
    SETDIJ:  cpu time      3.7027: real time      3.7048
     EDDAV:  cpu time     27.7616: real time     27.7809
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8246: real time     31.8611

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.3179998E+01  (-0.4536494E+02)
 number of electron     761.9999994 magnetization       0.0000000
 augmentation part       -5.1729347 magnetization      -0.1221470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11766.29216344
  -exchange      EXHF   =      2074.17548108
  -V(xc)+E(xc)   XCENC  =      1536.19476877
  PAW double counting   =     65544.88380428   -64992.42199362
  entropy T*S    EENTRO =        -0.02177428
  eigenvalues    EBANDS =     -4678.32168953
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -987.24379489 eV

  energy without entropy =     -987.22202061  energy(sigma->0) =     -987.23290775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2967
    SETDIJ:  cpu time      3.8273: real time      3.8290
     EDDAV:  cpu time     26.7135: real time     26.7313
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9031: real time     30.9382

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.1142983E+03  (-0.5635042E+03)
 number of electron     761.9999995 magnetization      -0.0000001
 augmentation part       -1.0331636 magnetization       0.5027732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11869.42416820
  -exchange      EXHF   =      2066.22670811
  -V(xc)+E(xc)   XCENC  =      1537.15089931
  PAW double counting   =     65953.11980323   -65437.18169503
  entropy T*S    EENTRO =        -0.05745913
  eigenvalues    EBANDS =     -4645.93596347
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1101.54210334 eV

  energy without entropy =    -1101.48464421  energy(sigma->0) =    -1101.51337377
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2773: real time      0.2945
    SETDIJ:  cpu time      3.8097: real time      3.8114
     EDDAV:  cpu time     27.3324: real time     27.3513
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4993: real time     31.5372

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.7688504E+02  (-0.2561099E+03)
 number of electron     761.9999993 magnetization       0.0000000
 augmentation part       -5.4108245 magnetization       0.0764826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11803.77951579
  -exchange      EXHF   =      2039.19163319
  -V(xc)+E(xc)   XCENC  =      1533.19962878
  PAW double counting   =     65492.02169214   -64975.24990388
  entropy T*S    EENTRO =        -0.01049796
  eigenvalues    EBANDS =     -4604.58987101
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1024.65706270 eV

  energy without entropy =    -1024.64656474  energy(sigma->0) =    -1024.65181372
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.8179: real time      3.8197
     EDDAV:  cpu time     26.6431: real time     26.6616
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8370: real time     30.8574

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.4768731E+02  (-0.1629838E+03)
 number of electron     761.9999993 magnetization      -0.0000001
 augmentation part      -11.0599615 magnetization       0.7579977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11795.58770975
  -exchange      EXHF   =      2056.44311184
  -V(xc)+E(xc)   XCENC  =      1533.68053103
  PAW double counting   =     65641.29913067   -65112.07871519
  entropy T*S    EENTRO =        -0.07371455
  eigenvalues    EBANDS =     -4595.21215686
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -976.96975096 eV

  energy without entropy =     -976.89603642  energy(sigma->0) =     -976.93289369
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.7155: real time      3.7174
     EDDAV:  cpu time     27.9688: real time     27.9885
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     32.0597: real time     32.0815

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1138428E+02  (-0.5821036E+02)
 number of electron     761.9999993 magnetization       0.0000001
 augmentation part       -5.6978642 magnetization       0.2018202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11768.51739737
  -exchange      EXHF   =      2069.62596259
  -V(xc)+E(xc)   XCENC  =      1536.39260571
  PAW double counting   =     65455.04684314   -64899.47945026
  entropy T*S    EENTRO =        -0.00590976
  eigenvalues    EBANDS =     -4675.97645420
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -988.35402831 eV

  energy without entropy =     -988.34811854  energy(sigma->0) =     -988.35107343
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2853: real time      0.3018
    SETDIJ:  cpu time      3.8268: real time      3.8285
     EDDAV:  cpu time     26.6402: real time     26.6590
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8343: real time     30.8714

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.8250555E+02  (-0.4697679E+03)
 number of electron     761.9999994 magnetization      -0.0000002
 augmentation part       -1.6035879 magnetization      -0.0025748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11837.28395178
  -exchange      EXHF   =      2061.02456498
  -V(xc)+E(xc)   XCENC  =      1535.84266265
  PAW double counting   =     65869.81750452   -65346.37045546
  entropy T*S    EENTRO =        -0.05362754
  eigenvalues    EBANDS =     -4648.39604993
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1070.85958071 eV

  energy without entropy =    -1070.80595317  energy(sigma->0) =    -1070.83276694
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2958
    SETDIJ:  cpu time      3.8082: real time      3.8103
     EDDAV:  cpu time     27.2965: real time     27.3162
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4805: real time     31.5024

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.4953006E+02  (-0.2254288E+03)
 number of electron     761.9999995 magnetization      -0.0000001
 augmentation part       -5.7935147 magnetization      -0.3025300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11788.45142683
  -exchange      EXHF   =      2040.15627867
  -V(xc)+E(xc)   XCENC  =      1532.68307740
  PAW double counting   =     65478.36813329   -64955.70041166
  entropy T*S    EENTRO =        -0.00555648
  eigenvalues    EBANDS =     -4622.93939113
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.32952489 eV

  energy without entropy =    -1021.32396841  energy(sigma->0) =    -1021.32674665
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2952
    SETDIJ:  cpu time      3.8158: real time      3.8173
     EDDAV:  cpu time     26.5834: real time     26.6028
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7601: real time     30.7951

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.2360637E+02  (-0.2512980E+03)
 number of electron     761.9999994 magnetization      -0.0000001
 augmentation part       -7.6813031 magnetization       0.3876370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11804.02706982
  -exchange      EXHF   =      2060.25678897
  -V(xc)+E(xc)   XCENC  =      1534.13788040
  PAW double counting   =     65839.99954710   -65313.79397626
  entropy T*S    EENTRO =        -0.08530168
  eigenvalues    EBANDS =     -4608.77079692
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -997.72315636 eV

  energy without entropy =     -997.63785468  energy(sigma->0) =     -997.68050552
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2969
    SETDIJ:  cpu time      3.7940: real time      3.7958
     EDDAV:  cpu time     27.3020: real time     27.3209
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0763: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4544: real time     31.4929

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.2118806E+02  (-0.1842281E+03)
 number of electron     761.9999997 magnetization      -0.0000000
 augmentation part       -2.5255766 magnetization      -0.0452651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11790.47405700
  -exchange      EXHF   =      2064.46178009
  -V(xc)+E(xc)   XCENC  =      1535.79425566
  PAW double counting   =     65613.27715112   -65070.91719689
  entropy T*S    EENTRO =        -0.00113666
  eigenvalues    EBANDS =     -4665.61178059
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.91121244 eV

  energy without entropy =    -1018.91007578  energy(sigma->0) =    -1018.91064411
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.3025: real time      0.3028
    SETDIJ:  cpu time      3.7626: real time      3.7645
     EDDAV:  cpu time     26.7690: real time     26.7891
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0810: real time      0.0810
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9174: real time     30.9398

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.1256401E+03  (-0.7150815E+03)
 number of electron     761.9999996 magnetization      -0.0000002
 augmentation part       -0.2199461 magnetization      -0.5614498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11871.79948129
  -exchange      EXHF   =      2056.67265008
  -V(xc)+E(xc)   XCENC  =      1535.56878509
  PAW double counting   =     66164.13176514   -65662.58787762
  entropy T*S    EENTRO =        -0.02547138
  eigenvalues    EBANDS =     -4661.07147367
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1144.55133181 eV

  energy without entropy =    -1144.52586043  energy(sigma->0) =    -1144.53859612
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2868: real time      0.3035
    SETDIJ:  cpu time      3.8073: real time      3.8090
     EDDAV:  cpu time     26.6977: real time     26.7156
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8709: real time     30.9073

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.1026741E+03  (-0.3250341E+03)
 number of electron     761.9999995 magnetization      -0.0000000
 augmentation part       -5.0135625 magnetization       0.2780077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11814.45530225
  -exchange      EXHF   =      2042.09557375
  -V(xc)+E(xc)   XCENC  =      1533.16783607
  PAW double counting   =     65725.54041696   -65218.80402849
  entropy T*S    EENTRO =        -0.01301982
  eigenvalues    EBANDS =     -4603.96843485
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1041.87718679 eV

  energy without entropy =    -1041.86416697  energy(sigma->0) =    -1041.87067688
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2966: real time      0.2973
    SETDIJ:  cpu time      3.8233: real time      3.8252
     EDDAV:  cpu time     26.6270: real time     26.6453
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8282: real time     30.8489

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.5546120E+02  (-0.2156845E+03)
 number of electron     761.9999993 magnetization      -0.0000002
 augmentation part       -8.2273173 magnetization       0.4589663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11811.03090513
  -exchange      EXHF   =      2060.92642842
  -V(xc)+E(xc)   XCENC  =      1534.20411555
  PAW double counting   =     65922.92066655   -65400.84178919
  entropy T*S    EENTRO =        -0.03717112
  eigenvalues    EBANDS =     -4587.11710773
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -986.41599079 eV

  energy without entropy =     -986.37881967  energy(sigma->0) =     -986.39740523
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2850: real time      0.3023
    SETDIJ:  cpu time      3.7067: real time      3.7080
     EDDAV:  cpu time     27.2260: real time     27.2451
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0781: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2981: real time     31.3363

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.4546682E+01  (-0.7249107E+02)
 number of electron     761.9999996 magnetization      -0.0000001
 augmentation part       -6.7876944 magnetization       0.0600379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11776.40972878
  -exchange      EXHF   =      2059.14994762
  -V(xc)+E(xc)   XCENC  =      1535.93557802
  PAW double counting   =     65693.08399784   -65149.23803060
  entropy T*S    EENTRO =        -0.01843215
  eigenvalues    EBANDS =     -4638.93241212
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.86930832 eV

  energy without entropy =     -981.85087616  energy(sigma->0) =     -981.86009224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2939
    SETDIJ:  cpu time      3.8105: real time      3.8124
     EDDAV:  cpu time     26.8215: real time     26.8417
       DOS:  cpu time      0.0018: real time      0.0024
    CHARGE:  cpu time      0.1030: real time      0.1030
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     31.0184: real time     31.0547

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.6900488E+02  (-0.4015325E+03)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part       -1.9171750 magnetization      -0.7553444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11837.76549009
  -exchange      EXHF   =      2066.89960959
  -V(xc)+E(xc)   XCENC  =      1536.14290959
  PAW double counting   =     66097.63694783   -65574.03296004
  entropy T*S    EENTRO =        -0.07021700
  eigenvalues    EBANDS =     -4634.24475891
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1050.87418719 eV

  energy without entropy =    -1050.80397019  energy(sigma->0) =    -1050.83907869
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2893: real time      0.3018
    SETDIJ:  cpu time      3.8137: real time      3.8157
     EDDAV:  cpu time     26.9251: real time     26.9444
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     31.0296: real time     31.0634

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2562152E+02  (-0.2854866E+03)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part       -1.9171750 magnetization      -0.7553444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53999.55318615
  -Hartree energ DENC   =    -11801.28537856
  -exchange      EXHF   =      2043.51810189
  -V(xc)+E(xc)   XCENC  =      1534.80046023
  PAW double counting   =     65708.79484235   -65189.72736611
  entropy T*S    EENTRO =        -0.00850892
  eigenvalues    EBANDS =     -4615.90458610
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.25266339 eV

  energy without entropy =    -1025.24415447  energy(sigma->0) =    -1025.24840893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.6270       2 -73.6247       3 -73.0280       4 -72.8724       5 -63.5452
       6 -71.9239       7 -73.3325       8 -73.0464       9 -72.4193      10 -73.7035
      11 -71.1085      12 -72.9620      13 -72.7092      14 -72.4768      15 -73.3769
      16 -72.9910      17 -63.1506      18 -74.0943      19 -73.0411      20 -73.0871
      21 -35.0539      22 -72.6019      23 -72.6818      24 -72.5551      25 -71.6767
      26 -74.2498      27 -77.7312      28 -73.3345      29 -73.9038      30 -73.9313
      31 -72.8133      32 -72.7371      33 -60.1377      34 -68.8627      35 -62.2176
      36 -59.6510      37 -60.4652      38 -62.0934      39 -60.1372      40 -62.7904
      41 -61.7240      42 -61.4549      43 -62.1296      44 -62.3143      45 -61.3478
      46 -66.8158      47 -60.3059      48 -61.5871      49 -61.9457      50 -62.1999
      51 -61.7559      52 -61.7197      53 -61.2896      54 -62.6744      55 -62.4156
      56 -62.6840      57 -61.3312      58 -60.9968      59 -60.9559      60 -62.3252
      61 -60.5940      62 -61.2484      63 -61.2560      64 -61.4601      65 -61.9796
      66 -60.8389      67 -61.7742      68 -70.2478      69 -62.0470      70 -60.5932
      71 -62.7023      72 -61.1117      73 -61.2459      74 -62.2629      75 -61.5611
      76 -61.6465      77 -63.6672      78 -60.8831      79 -63.9742      80 -62.7937
      81 -61.9929      82 -61.1865      83 -59.8848      84 -59.8392      85 -61.9848
      86 -62.1017      87 -61.8356      88 -61.3215      89 -61.9555      90 -63.0628
      91 -61.3346      92 -61.4603      93 -61.6258      94 -60.8826      95 -61.3717



 E-fermi :   8.1353     XC(G=0):  -9.3270     alpha+bet :-16.8580

 Fermi energy:         8.2389595854

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -34.1052      1.00000
      2     -32.9125      1.00000
      3     -31.4301      1.00000
      4     -30.8257      1.00000
      5     -30.6388      1.00000
      6     -30.6232      1.00000
      7     -30.6023      1.00000
      8     -30.4666      1.00000
      9     -30.4359      1.00000
     10     -30.3748      1.00000
     11     -30.3089      1.00000
     12     -30.2682      1.00000
     13     -30.1279      1.00000
     14     -30.1102      1.00000
     15     -30.0402      1.00000
     16     -29.9946      1.00000
     17     -29.9381      1.00000
     18     -29.9226      1.00000
     19     -29.8880      1.00000
     20     -29.8325      1.00000
     21     -29.8246      1.00000
     22     -29.7756      1.00000
     23     -29.6968      1.00000
     24     -29.6855      1.00000
     25     -29.5941      1.00000
     26     -29.5818      1.00000
     27     -29.5418      1.00000
     28     -29.2739      1.00000
     29     -28.8706      1.00000
     30     -27.5169      1.00000
     31     -24.3358      1.00000
     32     -21.5280      1.00000
     33     -21.0007      1.00000
     34     -18.5227      1.00000
     35     -17.3800      1.00000
     36     -17.3095      1.00000
     37     -17.1636      1.00000
     38     -16.8843      1.00000
     39     -16.7459      1.00000
     40     -16.7115      1.00000
     41     -16.6287      1.00000
     42     -16.4989      1.00000
     43     -16.4546      1.00000
     44     -16.3329      1.00000
     45     -16.2405      1.00000
     46     -16.1790      1.00000
     47     -16.0858      1.00000
     48     -16.0504      1.00000
     49     -16.0112      1.00000
     50     -15.9808      1.00000
     51     -15.9373      1.00000
     52     -15.9112      1.00000
     53     -15.8225      1.00000
     54     -15.7577      1.00000
     55     -15.7114      1.00000
     56     -15.6711      1.00000
     57     -15.5129      1.00000
     58     -15.5092      1.00000
     59     -15.4049      1.00000
     60     -15.3728      1.00000
     61     -15.2728      1.00000
     62     -15.1991      1.00000
     63     -15.1808      1.00000
     64     -15.1488      1.00000
     65     -15.0438      1.00000
     66     -14.9883      1.00000
     67     -14.9311      1.00000
     68     -14.8467      1.00000
     69     -14.7138      1.00000
     70     -14.6860      1.00000
     71     -14.6587      1.00000
     72     -14.6076      1.00000
     73     -14.5560      1.00000
     74     -14.4778      1.00000
     75     -14.3715      1.00000
     76     -14.3462      1.00000
     77     -14.2681      1.00000
     78     -14.1802      1.00000
     79     -14.0699      1.00000
     80     -13.9902      1.00000
     81     -13.9040      1.00000
     82     -13.8109      1.00000
     83     -13.7261      1.00000
     84     -13.5832      1.00000
     85     -13.5377      1.00000
     86     -13.4987      1.00000
     87     -13.4316      1.00000
     88     -13.3663      1.00000
     89     -13.2190      1.00000
     90     -13.0977      1.00000
     91     -13.0446      1.00000
     92     -12.9612      1.00000
     93     -12.8574      1.00000
     94     -12.7937      1.00000
     95     -12.6884      1.00000
     96     -12.6134      1.00000
     97     -12.5150      1.00000
     98     -12.3955      1.00000
     99     -12.3757      1.00000
    100     -12.2283      1.00000
    101     -12.1401      1.00000
    102     -12.1047      1.00000
    103     -12.0667      1.00000
    104     -12.0134      1.00000
    105     -11.9962      1.00000
    106     -11.9512      1.00000
    107     -11.9223      1.00000
    108     -11.8788      1.00000
    109     -11.8524      1.00000
    110     -11.8310      1.00000
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    112     -11.7011      1.00000
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    114     -11.6326      1.00000
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    116     -11.6008      1.00000
    117     -11.5426      1.00000
    118     -11.5093      1.00000
    119     -11.4901      1.00000
    120     -11.4144      1.00000
    121     -11.3991      1.00000
    122     -11.3720      1.00000
    123     -11.3498      1.00000
    124     -11.3110      1.00000
    125     -11.2967      1.00000
    126     -11.2441      1.00000
    127     -11.2047      1.00000
    128     -11.1878      1.00000
    129     -11.1119      1.00000
    130     -11.0937      1.00000
    131     -11.0122      1.00000
    132     -10.9667      1.00000
    133     -10.9440      1.00000
    134     -10.8582      1.00000
    135     -10.7201      1.00000
    136     -10.7091      1.00000
    137     -10.6130      1.00000
    138     -10.5324      1.00000
    139     -10.4528      1.00000
    140     -10.4004      1.00000
    141     -10.3288      1.00000
    142     -10.2497      1.00000
    143     -10.1840      1.00000
    144     -10.1148      1.00000
    145     -10.1098      1.00000
    146     -10.0573      1.00000
    147     -10.0161      1.00000
    148      -9.9132      1.00000
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    150      -9.7272      1.00000
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    152      -9.5804      1.00000
    153      -9.5540      1.00000
    154      -9.5302      1.00000
    155      -9.4681      1.00000
    156      -9.4438      1.00000
    157      -9.3936      1.00000
    158      -9.3023      1.00000
    159      -9.2670      1.00000
    160      -9.1946      1.00000
    161      -9.1618      1.00000
    162      -9.1503      1.00000
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    164      -8.9766      1.00000
    165      -8.9458      1.00000
    166      -8.8972      1.00000
    167      -8.8630      1.00000
    168      -8.8527      1.00000
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    172      -8.5983      1.00000
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    174      -8.3884      1.00000
    175      -8.3445      1.00000
    176      -8.1547      1.00000
    177      -8.1418      1.00000
    178      -7.9975      1.00000
    179      -7.9378      1.00000
    180      -7.8850      1.00000
    181      -7.6287      1.00000
    182      -7.5549      1.00000
    183      -7.4771      1.00000
    184      -7.3679      1.00000
    185      -6.9553      1.00000
    186      -6.6053      1.00000
    187      -6.2797      1.00000
    188      -6.0845      1.00000
    189      -3.4144      1.00000
    190      -2.6749      1.00000
    191      -2.6496      1.00000
    192      -2.5728      1.00000
    193      -2.0026      1.00000
    194      -1.4644      1.00000
    195      -1.3844      1.00000
    196      -0.2765      1.00000
    197      -0.2065      1.00000
    198      -0.0647      1.00000
    199      -0.0180      1.00000
    200       0.0281      1.00000
    201       0.1046      1.00000
    202       0.2409      1.00000
    203       0.2883      1.00000
    204       0.3256      1.00000
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    206       0.4233      1.00000
    207       0.4736      1.00000
    208       0.5173      1.00000
    209       0.5671      1.00000
    210       0.6143      1.00000
    211       0.6597      1.00000
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    213       0.7625      1.00000
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    215       0.8542      1.00000
    216       0.8685      1.00000
    217       0.8756      1.00000
    218       0.9036      1.00000
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    220       0.9791      1.00000
    221       1.0272      1.00000
    222       1.0638      1.00000
    223       1.0690      1.00000
    224       1.1034      1.00000
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    233       1.3424      1.00000
    234       1.3514      1.00000
    235       1.3600      1.00000
    236       1.3907      1.00000
    237       1.4149      1.00000
    238       1.4517      1.00000
    239       1.4686      1.00000
    240       1.5128      1.00000
    241       1.5494      1.00000
    242       1.6053      1.00000
    243       1.6106      1.00000
    244       1.6293      1.00000
    245       1.6450      1.00000
    246       1.6661      1.00000
    247       1.6825      1.00000
    248       1.7502      1.00000
    249       1.7852      1.00000
    250       1.7921      1.00000
    251       1.8311      1.00000
    252       1.9067      1.00000
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    255       1.9677      1.00000
    256       1.9916      1.00000
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    274       2.5149      1.00000
    275       2.5425      1.00000
    276       2.5533      1.00000
    277       2.5820      1.00000
    278       2.5994      1.00000
    279       2.6509      1.00000
    280       2.6615      1.00000
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    292       3.0073      1.00000
    293       3.0332      1.00000
    294       3.0640      1.00000
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    296       3.1015      1.00000
    297       3.1265      1.00000
    298       3.1486      1.00000
    299       3.1631      1.00000
    300       3.2089      1.00000
    301       3.2330      1.00000
    302       3.2802      1.00000
    303       3.2956      1.00000
    304       3.3240      1.00000
    305       3.3346      1.00000
    306       3.3455      1.00000
    307       3.3850      1.00000
    308       3.4059      1.00000
    309       3.4307      1.00000
    310       3.4458      1.00000
    311       3.4913      1.00000
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    314       3.5689      1.00000
    315       3.6192      1.00000
    316       3.6506      1.00000
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    318       3.6780      1.00000
    319       3.7049      1.00000
    320       3.7367      1.00000
    321       3.7669      1.00000
    322       3.8089      1.00000
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    324       3.8384      1.00000
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    327       3.9509      1.00000
    328       3.9638      1.00000
    329       3.9980      1.00000
    330       4.0332      1.00000
    331       4.0671      1.00000
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    333       4.1455      1.00000
    334       4.1617      1.00000
    335       4.1789      1.00000
    336       4.2172      1.00000
    337       4.2490      1.00000
    338       4.2809      1.00000
    339       4.2915      1.00000
    340       4.3189      1.00000
    341       4.3768      1.00000
    342       4.3973      1.00000
    343       4.4116      1.00000
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    355       4.8480      1.00000
    356       4.8725      1.00000
    357       4.9081      1.00000
    358       4.9454      1.00000
    359       4.9663      1.00000
    360       5.0453      1.00000
    361       5.0907      1.00000
    362       5.1007      1.00000
    363       5.1416      1.00000
    364       5.2986      1.00000
    365       5.3109      1.00000
    366       5.4123      1.00000
    367       5.5132      1.00000
    368       5.5509      1.00000
    369       5.7230      1.00000
    370       5.7971      1.00000
    371       6.0034      1.00000
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    381       8.1837      0.94087
    382       8.2949      0.05680
    383       8.3390      0.00232
    384       8.4023      0.00000
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    388       8.6765      0.00000
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    390       8.7987      0.00000
    391       8.8703      0.00000
    392       8.9040      0.00000
    393       8.9311      0.00000
    394       8.9476      0.00000
    395       8.9763      0.00000
    396       9.0078      0.00000
    397       9.0295      0.00000
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    399       9.0660      0.00000
    400       9.0784      0.00000
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    415       9.3898      0.00000
    416       9.4013      0.00000
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    418       9.4416      0.00000
    419       9.4566      0.00000
    420       9.4774      0.00000
    421       9.4888      0.00000
    422       9.5155      0.00000
    423       9.5236      0.00000
    424       9.5287      0.00000
    425       9.5593      0.00000
    426       9.5997      0.00000
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    428       9.6612      0.00000
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    431       9.7868      0.00000
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    437      10.0369      0.00000
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    440      10.1330      0.00000
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    442      10.2173      0.00000
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    447      10.4134      0.00000
    448      10.5471      0.00000
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    450      10.7728      0.00000
    451      10.8964      0.00000
    452      10.9406      0.00000
    453      11.0285      0.00000
    454      11.1434      0.00000
    455      11.2456      0.00000
    456      11.3103      0.00000
    457      11.5026      0.00000
    458      12.0285      0.00000
    459      12.3363      0.00000
    460      12.6701      0.00000
    461      12.7350      0.00000
    462      13.2995      0.00000
    463      13.5095      0.00000
    464      14.4294      0.00000
 Fermi energy:         8.1353118594

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -34.0485      1.00000
      2     -32.9061      1.00000
      3     -31.4322      1.00000
      4     -30.9159      1.00000
      5     -30.6310      1.00000
      6     -30.6137      1.00000
      7     -30.5807      1.00000
      8     -30.4742      1.00000
      9     -30.4431      1.00000
     10     -30.3714      1.00000
     11     -30.3126      1.00000
     12     -30.2897      1.00000
     13     -30.1257      1.00000
     14     -30.1175      1.00000
     15     -30.0454      1.00000
     16     -30.0046      1.00000
     17     -29.9775      1.00000
     18     -29.9366      1.00000
     19     -29.9166      1.00000
     20     -29.8219      1.00000
     21     -29.8187      1.00000
     22     -29.7640      1.00000
     23     -29.6934      1.00000
     24     -29.6742      1.00000
     25     -29.5661      1.00000
     26     -29.5546      1.00000
     27     -29.5338      1.00000
     28     -29.2579      1.00000
     29     -28.8744      1.00000
     30     -27.5747      1.00000
     31     -24.8272      1.00000
     32     -21.5203      1.00000
     33     -21.0411      1.00000
     34     -19.1726      1.00000
     35     -17.3605      1.00000
     36     -17.2401      1.00000
     37     -17.0760      1.00000
     38     -16.8131      1.00000
     39     -16.7110      1.00000
     40     -16.6450      1.00000
     41     -16.6084      1.00000
     42     -16.4637      1.00000
     43     -16.4300      1.00000
     44     -16.2990      1.00000
     45     -16.2226      1.00000
     46     -16.1537      1.00000
     47     -16.0682      1.00000
     48     -16.0294      1.00000
     49     -15.9801      1.00000
     50     -15.9601      1.00000
     51     -15.9267      1.00000
     52     -15.9006      1.00000
     53     -15.7802      1.00000
     54     -15.7339      1.00000
     55     -15.6892      1.00000
     56     -15.6454      1.00000
     57     -15.5051      1.00000
     58     -15.4934      1.00000
     59     -15.3819      1.00000
     60     -15.3601      1.00000
     61     -15.2540      1.00000
     62     -15.1673      1.00000
     63     -15.1570      1.00000
     64     -15.1265      1.00000
     65     -15.0330      1.00000
     66     -14.9709      1.00000
     67     -14.9139      1.00000
     68     -14.8312      1.00000
     69     -14.7567      1.00000
     70     -14.6717      1.00000
     71     -14.6129      1.00000
     72     -14.5670      1.00000
     73     -14.5144      1.00000
     74     -14.4488      1.00000
     75     -14.3577      1.00000
     76     -14.3344      1.00000
     77     -14.1849      1.00000
     78     -14.1536      1.00000
     79     -14.0804      1.00000
     80     -13.9499      1.00000
     81     -13.8675      1.00000
     82     -13.7810      1.00000
     83     -13.6762      1.00000
     84     -13.5883      1.00000
     85     -13.5199      1.00000
     86     -13.4785      1.00000
     87     -13.3748      1.00000
     88     -13.3451      1.00000
     89     -13.2484      1.00000
     90     -13.0819      1.00000
     91     -13.0540      1.00000
     92     -12.9415      1.00000
     93     -12.8249      1.00000
     94     -12.7868      1.00000
     95     -12.6748      1.00000
     96     -12.6004      1.00000
     97     -12.5092      1.00000
     98     -12.4082      1.00000
     99     -12.3910      1.00000
    100     -12.2259      1.00000
    101     -12.1653      1.00000
    102     -12.1048      1.00000
    103     -12.0663      1.00000
    104     -12.0033      1.00000
    105     -11.9954      1.00000
    106     -11.9535      1.00000
    107     -11.9309      1.00000
    108     -11.8642      1.00000
    109     -11.8514      1.00000
    110     -11.8277      1.00000
    111     -11.7585      1.00000
    112     -11.7019      1.00000
    113     -11.6610      1.00000
    114     -11.6376      1.00000
    115     -11.6133      1.00000
    116     -11.5965      1.00000
    117     -11.5518      1.00000
    118     -11.5172      1.00000
    119     -11.4900      1.00000
    120     -11.4075      1.00000
    121     -11.3946      1.00000
    122     -11.3598      1.00000
    123     -11.3455      1.00000
    124     -11.3029      1.00000
    125     -11.2892      1.00000
    126     -11.2379      1.00000
    127     -11.1980      1.00000
    128     -11.1774      1.00000
    129     -11.1010      1.00000
    130     -11.0811      1.00000
    131     -10.9983      1.00000
    132     -10.9537      1.00000
    133     -10.9398      1.00000
    134     -10.8254      1.00000
    135     -10.7078      1.00000
    136     -10.6892      1.00000
    137     -10.6117      1.00000
    138     -10.5072      1.00000
    139     -10.4182      1.00000
    140     -10.3728      1.00000
    141     -10.3221      1.00000
    142     -10.2318      1.00000
    143     -10.1749      1.00000
    144     -10.1051      1.00000
    145     -10.0963      1.00000
    146     -10.0436      1.00000
    147     -10.0022      1.00000
    148      -9.8912      1.00000
    149      -9.7934      1.00000
    150      -9.7082      1.00000
    151      -9.6459      1.00000
    152      -9.5686      1.00000
    153      -9.5386      1.00000
    154      -9.5214      1.00000
    155      -9.4658      1.00000
    156      -9.4193      1.00000
    157      -9.3762      1.00000
    158      -9.2889      1.00000
    159      -9.2623      1.00000
    160      -9.1816      1.00000
    161      -9.1356      1.00000
    162      -9.1280      1.00000
    163      -9.0614      1.00000
    164      -8.9601      1.00000
    165      -8.9338      1.00000
    166      -8.8897      1.00000
    167      -8.8512      1.00000
    168      -8.8431      1.00000
    169      -8.7732      1.00000
    170      -8.6897      1.00000
    171      -8.6415      1.00000
    172      -8.5817      1.00000
    173      -8.5088      1.00000
    174      -8.3808      1.00000
    175      -8.3330      1.00000
    176      -8.1503      1.00000
    177      -8.1209      1.00000
    178      -7.9949      1.00000
    179      -7.9386      1.00000
    180      -7.8865      1.00000
    181      -7.6375      1.00000
    182      -7.5564      1.00000
    183      -7.4929      1.00000
    184      -7.4076      1.00000
    185      -6.9673      1.00000
    186      -6.8951      1.00000
    187      -6.3799      1.00000
    188      -6.2227      1.00000
    189      -3.3096      1.00000
    190      -2.9844      1.00000
    191      -2.8451      1.00000
    192      -2.6204      1.00000
    193      -2.5772      1.00000
    194      -2.3632      1.00000
    195      -1.8232      1.00000
    196      -0.2016      1.00000
    197      -0.0974      1.00000
    198      -0.0227      1.00000
    199       0.0453      1.00000
    200       0.0735      1.00000
    201       0.1183      1.00000
    202       0.2686      1.00000
    203       0.3050      1.00000
    204       0.3398      1.00000
    205       0.3894      1.00000
    206       0.4548      1.00000
    207       0.5164      1.00000
    208       0.5730      1.00000
    209       0.5966      1.00000
    210       0.6508      1.00000
    211       0.7190      1.00000
    212       0.7682      1.00000
    213       0.7918      1.00000
    214       0.8032      1.00000
    215       0.8626      1.00000
    216       0.8969      1.00000
    217       0.9075      1.00000
    218       0.9405      1.00000
    219       0.9821      1.00000
    220       1.0149      1.00000
    221       1.0453      1.00000
    222       1.0629      1.00000
    223       1.1097      1.00000
    224       1.1210      1.00000
    225       1.1615      1.00000
    226       1.1849      1.00000
    227       1.1884      1.00000
    228       1.2030      1.00000
    229       1.2268      1.00000
    230       1.2642      1.00000
    231       1.2713      1.00000
    232       1.2837      1.00000
    233       1.3579      1.00000
    234       1.3734      1.00000
    235       1.3905      1.00000
    236       1.4183      1.00000
    237       1.4323      1.00000
    238       1.4624      1.00000
    239       1.4748      1.00000
    240       1.5382      1.00000
    241       1.5790      1.00000
    242       1.5922      1.00000
    243       1.6197      1.00000
    244       1.6448      1.00000
    245       1.6686      1.00000
    246       1.6814      1.00000
    247       1.6944      1.00000
    248       1.7355      1.00000
    249       1.7922      1.00000
    250       1.8089      1.00000
    251       1.8308      1.00000
    252       1.8823      1.00000
    253       1.9191      1.00000
    254       1.9451      1.00000
    255       1.9842      1.00000
    256       2.0038      1.00000
    257       2.0565      1.00000
    258       2.0606      1.00000
    259       2.1080      1.00000
    260       2.1243      1.00000
    261       2.1636      1.00000
    262       2.1897      1.00000
    263       2.2218      1.00000
    264       2.2387      1.00000
    265       2.2627      1.00000
    266       2.2755      1.00000
    267       2.3226      1.00000
    268       2.3352      1.00000
    269       2.3662      1.00000
    270       2.3861      1.00000
    271       2.4321      1.00000
    272       2.4667      1.00000
    273       2.4735      1.00000
    274       2.5286      1.00000
    275       2.5479      1.00000
    276       2.5759      1.00000
    277       2.5991      1.00000
    278       2.6159      1.00000
    279       2.6540      1.00000
    280       2.6703      1.00000
    281       2.7317      1.00000
    282       2.7420      1.00000
    283       2.7735      1.00000
    284       2.7797      1.00000
    285       2.8214      1.00000
    286       2.8581      1.00000
    287       2.8785      1.00000
    288       2.8893      1.00000
    289       2.9441      1.00000
    290       2.9705      1.00000
    291       2.9922      1.00000
    292       3.0197      1.00000
    293       3.0503      1.00000
    294       3.0902      1.00000
    295       3.1178      1.00000
    296       3.1311      1.00000
    297       3.1543      1.00000
    298       3.1729      1.00000
    299       3.1751      1.00000
    300       3.2242      1.00000
    301       3.2448      1.00000
    302       3.2926      1.00000
    303       3.3139      1.00000
    304       3.3274      1.00000
    305       3.3394      1.00000
    306       3.3743      1.00000
    307       3.3891      1.00000
    308       3.4045      1.00000
    309       3.4324      1.00000
    310       3.4680      1.00000
    311       3.4978      1.00000
    312       3.5094      1.00000
    313       3.5870      1.00000
    314       3.5989      1.00000
    315       3.6233      1.00000
    316       3.6562      1.00000
    317       3.6829      1.00000
    318       3.7049      1.00000
    319       3.7352      1.00000
    320       3.7569      1.00000
    321       3.7743      1.00000
    322       3.8146      1.00000
    323       3.8418      1.00000
    324       3.8592      1.00000
    325       3.9063      1.00000
    326       3.9271      1.00000
    327       3.9424      1.00000
    328       3.9890      1.00000
    329       4.0213      1.00000
    330       4.0628      1.00000
    331       4.0805      1.00000
    332       4.1084      1.00000
    333       4.1510      1.00000
    334       4.1681      1.00000
    335       4.1937      1.00000
    336       4.2223      1.00000
    337       4.2698      1.00000
    338       4.2927      1.00000
    339       4.3010      1.00000
    340       4.3450      1.00000
    341       4.3819      1.00000
    342       4.4126      1.00000
    343       4.4476      1.00000
    344       4.4594      1.00000
    345       4.5055      1.00000
    346       4.5540      1.00000
    347       4.5625      1.00000
    348       4.6006      1.00000
    349       4.6216      1.00000
    350       4.6814      1.00000
    351       4.7285      1.00000
    352       4.7588      1.00000
    353       4.7818      1.00000
    354       4.8402      1.00000
    355       4.8515      1.00000
    356       4.9037      1.00000
    357       4.9408      1.00000
    358       4.9723      1.00000
    359       5.0048      1.00000
    360       5.0110      1.00000
    361       5.0973      1.00000
    362       5.1334      1.00000
    363       5.1795      1.00000
    364       5.2054      1.00000
    365       5.2715      1.00000
    366       5.3531      1.00000
    367       5.4032      1.00000
    368       5.4596      1.00000
    369       5.5804      1.00000
    370       5.6916      1.00000
    371       5.8685      1.00000
    372       5.8852      1.00000
    373       5.9916      1.00000
    374       6.1343      1.00000
    375       6.6286      1.00000
    376       6.6735      1.00000
    377       6.8073      1.00000
    378       7.0616      1.00000
    379       7.3698      1.00000
    380       7.8908      1.00000
    381       8.0102      0.99980
    382       8.2604      0.00020
    383       8.3919      0.00000
    384       8.4450      0.00000
    385       8.4894      0.00000
    386       8.5627      0.00000
    387       8.6071      0.00000
    388       8.6505      0.00000
    389       8.7122      0.00000
    390       8.7464      0.00000
    391       8.7761      0.00000
    392       8.8441      0.00000
    393       8.8754      0.00000
    394       8.8985      0.00000
    395       8.9316      0.00000
    396       8.9625      0.00000
    397       9.0218      0.00000
    398       9.0312      0.00000
    399       9.0581      0.00000
    400       9.0907      0.00000
    401       9.1121      0.00000
    402       9.1228      0.00000
    403       9.1409      0.00000
    404       9.1677      0.00000
    405       9.1906      0.00000
    406       9.2048      0.00000
    407       9.2212      0.00000
    408       9.2486      0.00000
    409       9.2590      0.00000
    410       9.2918      0.00000
    411       9.2998      0.00000
    412       9.3115      0.00000
    413       9.3420      0.00000
    414       9.3782      0.00000
    415       9.3914      0.00000
    416       9.3966      0.00000
    417       9.4183      0.00000
    418       9.4563      0.00000
    419       9.4740      0.00000
    420       9.4931      0.00000
    421       9.5173      0.00000
    422       9.5358      0.00000
    423       9.5592      0.00000
    424       9.5857      0.00000
    425       9.5944      0.00000
    426       9.6667      0.00000
    427       9.7038      0.00000
    428       9.7308      0.00000
    429       9.7703      0.00000
    430       9.7902      0.00000
    431       9.8296      0.00000
    432       9.8885      0.00000
    433       9.9234      0.00000
    434       9.9602      0.00000
    435       9.9616      0.00000
    436      10.0438      0.00000
    437      10.0725      0.00000
    438      10.0772      0.00000
    439      10.1692      0.00000
    440      10.1933      0.00000
    441      10.2964      0.00000
    442      10.3054      0.00000
    443      10.4256      0.00000
    444      10.4335      0.00000
    445      10.5376      0.00000
    446      10.6376      0.00000
    447      10.6581      0.00000
    448      10.7476      0.00000
    449      10.8889      0.00000
    450      10.9577      0.00000
    451      11.2129      0.00000
    452      11.4164      0.00000
    453      11.6353      0.00000
    454      11.7589      0.00000
    455      12.1148      0.00000
    456      12.6721      0.00000
    457      12.8388      0.00000
    458      12.9485      0.00000
    459      13.6724      0.00000
    460      14.0581      0.00000
    461      14.4162      0.00000
    462      14.6754      0.00000
    463      15.0896      0.00000
    464      16.3414      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.588 -16.142   0.027  -0.018  -0.066  -0.013   0.010   0.046
-16.142   7.929  -0.015   0.009   0.031   0.010  -0.007  -0.025
  0.027  -0.015  10.377   0.027   0.003  -5.256  -0.025  -0.000
 -0.018   0.009   0.027  10.392  -0.009  -0.025  -5.265   0.012
 -0.066   0.031   0.003  -0.009  10.390  -0.000   0.012  -5.266
 -0.013   0.010  -5.256  -0.025  -0.000  14.066   0.021  -0.001
  0.010  -0.007  -0.025  -5.265   0.012   0.021  14.072  -0.011
  0.046  -0.025  -0.000   0.012  -5.266  -0.001  -0.011  14.072
  0.001  -0.001  -0.019   0.000   0.009   0.011  -0.000  -0.003
  0.015  -0.006  -0.006   0.009   0.000   0.002  -0.003  -0.000
  0.003  -0.001  -0.004  -0.005   0.010   0.001   0.002  -0.006
 -0.006   0.002   0.000  -0.020  -0.005  -0.000   0.010   0.002
  0.003  -0.002  -0.006   0.000  -0.019   0.001   0.000   0.010
 -0.001   0.002   0.037  -0.000  -0.017  -0.022  -0.000   0.006
 -0.033   0.013   0.011  -0.017  -0.000  -0.004   0.006  -0.000
 -0.005   0.002   0.007   0.010  -0.020  -0.003  -0.005   0.012
  0.013  -0.004  -0.000   0.039   0.010  -0.000  -0.022  -0.004
 -0.006   0.003   0.012  -0.000   0.036  -0.004  -0.000  -0.022
 -0.001   0.000   0.009   0.001  -0.003   0.001  -0.001   0.003
 -0.021   0.009  -0.004  -0.000   0.000   0.000   0.002   0.006
 -0.003   0.001   0.003   0.000   0.000   0.003   0.009  -0.001
 -0.001  -0.000   0.002  -0.017   0.004  -0.005   0.006  -0.000
 -0.005   0.003   0.000  -0.004   0.004  -0.001  -0.001   0.000
  0.001  -0.001   0.003  -0.000  -0.005  -0.008   0.003  -0.001
  0.004  -0.002  -0.002  -0.000  -0.012  -0.002  -0.000   0.006
 -0.001   0.000   0.009   0.001  -0.003   0.001  -0.001   0.003
 -0.020   0.009  -0.004  -0.000   0.000   0.000   0.002   0.005
 -0.003   0.001   0.003   0.000   0.000   0.003   0.008  -0.001
 -0.001  -0.000   0.002  -0.017   0.004  -0.005   0.006  -0.000
 -0.005   0.003   0.000  -0.004   0.004  -0.001  -0.001   0.000
  0.001  -0.001   0.003  -0.000  -0.005  -0.008   0.003  -0.001
  0.004  -0.002  -0.001  -0.000  -0.011  -0.002  -0.000   0.006
 pseudopotential strength for first ion, spin component:           2
 21.596 -16.149   0.027  -0.018  -0.066  -0.014   0.010   0.047
-16.149   7.934  -0.015   0.009   0.031   0.011  -0.007  -0.025
  0.027  -0.015  10.382   0.028   0.003  -5.261  -0.026  -0.000
 -0.018   0.009   0.028  10.398  -0.011  -0.026  -5.270   0.013
 -0.066   0.031   0.003  -0.011  10.394  -0.000   0.013  -5.270
 -0.014   0.011  -5.261  -0.026  -0.000  14.069   0.022  -0.001
  0.010  -0.007  -0.026  -5.270   0.013   0.022  14.075  -0.011
  0.047  -0.025  -0.000   0.013  -5.270  -0.001  -0.011  14.075
  0.001  -0.001  -0.019   0.000   0.009   0.011  -0.000  -0.003
  0.016  -0.006  -0.006   0.009   0.000   0.002  -0.003  -0.000
  0.003  -0.001  -0.004  -0.005   0.010   0.001   0.002  -0.006
 -0.006   0.002   0.000  -0.020  -0.006  -0.000   0.010   0.002
  0.003  -0.001  -0.006  -0.000  -0.019   0.002   0.000   0.010
 -0.001   0.002   0.038  -0.001  -0.017  -0.023  -0.000   0.006
 -0.033   0.013   0.010  -0.017  -0.001  -0.004   0.006  -0.000
 -0.006   0.003   0.007   0.010  -0.020  -0.003  -0.005   0.013
  0.014  -0.005  -0.001   0.039   0.011  -0.000  -0.022  -0.004
 -0.006   0.003   0.012   0.000   0.036  -0.004  -0.000  -0.022
 -0.001   0.000   0.009   0.001  -0.005   0.001  -0.001   0.004
 -0.021   0.009  -0.004  -0.001   0.000  -0.000   0.002   0.006
 -0.003   0.001   0.003   0.000   0.001   0.002   0.009  -0.001
 -0.001  -0.000   0.002  -0.018   0.004  -0.005   0.007   0.000
 -0.005   0.003   0.001  -0.003   0.004  -0.001  -0.002   0.000
  0.002  -0.001   0.003  -0.001  -0.004  -0.008   0.003  -0.001
  0.004  -0.002  -0.001  -0.000  -0.012  -0.002  -0.000   0.006
 -0.001   0.000   0.009   0.001  -0.005   0.001  -0.001   0.004
 -0.020   0.009  -0.004  -0.001   0.000  -0.000   0.002   0.006
 -0.003   0.001   0.003   0.000   0.001   0.002   0.009  -0.001
 -0.001  -0.000   0.002  -0.018   0.004  -0.005   0.007   0.000
 -0.005   0.003   0.001  -0.003   0.004  -0.001  -0.002   0.000
  0.002  -0.001   0.003  -0.001  -0.004  -0.008   0.003  -0.001
  0.004  -0.002  -0.001  -0.000  -0.011  -0.002  -0.000   0.006
 total augmentation occupancy for first ion, spin component:           1
  1.921  -0.266   0.006  -0.003  -0.011   0.002  -0.001  -0.002  -0.002  -0.007   0.002   0.003  -0.004  -0.001   0.003   0.001
 -0.266   0.947   0.050  -0.030  -0.072  -0.008   0.005   0.019   0.007   0.192   0.031  -0.070   0.041   0.001   0.039   0.007
  0.006   0.050   2.053   0.002  -0.000  -0.076  -0.005  -0.000  -0.029  -0.022  -0.016  -0.051  -0.035   0.002  -0.000  -0.001
 -0.003  -0.030   0.002   2.055   0.000  -0.005  -0.077   0.002  -0.053   0.012  -0.011  -0.044   0.002  -0.001  -0.000  -0.001
 -0.011  -0.072  -0.000   0.000   2.058  -0.000   0.002  -0.080   0.009  -0.051   0.000  -0.010  -0.017  -0.001  -0.001  -0.000
  0.002  -0.008  -0.076  -0.005  -0.000   0.019   0.004  -0.000   0.017   0.008   0.004   0.035   0.007   0.003   0.001   0.000
 -0.001   0.005  -0.005  -0.077   0.002   0.004   0.021  -0.001   0.036  -0.000   0.001   0.027  -0.001   0.007   0.000  -0.000
 -0.002   0.019  -0.000   0.002  -0.080  -0.000  -0.001   0.021  -0.002   0.034   0.004   0.001   0.003   0.000   0.007   0.001
 -0.002   0.007  -0.029  -0.053   0.009   0.017   0.036  -0.002   0.862  -0.029  -0.002   0.176  -0.067   0.177  -0.004  -0.001
 -0.007   0.192  -0.022   0.012  -0.051   0.008  -0.000   0.034  -0.029   0.894   0.079  -0.004  -0.019  -0.004   0.183   0.018
  0.002   0.031  -0.016  -0.011   0.000   0.004   0.001   0.004  -0.002   0.079   0.344   0.006  -0.000  -0.001   0.018   0.065
  0.003  -0.070  -0.051  -0.044  -0.010   0.035   0.027   0.001   0.176  -0.004   0.006   0.940  -0.036   0.037  -0.001  -0.000
 -0.004   0.041  -0.035   0.002  -0.017   0.007  -0.001   0.003  -0.067  -0.019  -0.000  -0.036   0.332  -0.015  -0.006  -0.001
 -0.001   0.001   0.002  -0.001  -0.001   0.003   0.007   0.000   0.177  -0.004  -0.001   0.037  -0.015   0.039  -0.001  -0.000
  0.003   0.039  -0.000  -0.000  -0.001   0.001   0.000   0.007  -0.004   0.183   0.018  -0.001  -0.006  -0.001   0.040   0.004
  0.001   0.007  -0.001  -0.001  -0.000   0.000  -0.000   0.001  -0.001   0.018   0.065  -0.000  -0.001  -0.000   0.004   0.013
 -0.002  -0.011  -0.001   0.002   0.000   0.007   0.005   0.000   0.036  -0.002   0.000   0.197  -0.009   0.008  -0.000  -0.000
 -0.001   0.009  -0.003  -0.000   0.000   0.001  -0.000   0.000  -0.015  -0.007  -0.001  -0.010   0.062  -0.004  -0.002  -0.000
  0.031   0.002   0.274  -0.025  -0.051  -0.190  -0.039   0.045  -0.194  -0.063  -0.004  -0.636  -0.077  -0.035  -0.009   0.005
 -0.013  -1.338  -0.014   0.017   0.042   0.010   0.001  -0.122  -0.136  -0.791  -0.282   0.032  -0.022  -0.030  -0.167  -0.062
  0.004  -0.024   0.178   0.172  -0.015  -0.161  -0.132   0.009  -0.353  -0.083  -0.011  -0.790  -0.029  -0.070  -0.014  -0.001
 -0.008   0.098  -0.032  -0.335   0.034   0.052   0.228  -0.024   0.668  -0.051   0.008   0.245  -0.035   0.143  -0.006  -0.001
 -0.007  -0.445  -0.011  -0.085   0.170   0.006   0.024  -0.169   0.000  -0.751  -0.380   0.069  -0.077  -0.005  -0.164  -0.073
 -0.003   0.116  -0.101   0.050  -0.102   0.030  -0.035   0.041  -0.003  -0.062   0.008  -0.061  -0.058  -0.002  -0.017   0.004
  0.013   0.261  -0.104  -0.039  -0.202   0.055   0.015   0.153  -0.178   0.619  -0.016   0.094  -0.090  -0.033   0.131   0.000
 -0.032  -0.012  -0.347   0.007   0.067   0.215   0.047  -0.050   0.223   0.074   0.009   0.695   0.087   0.039   0.010  -0.005
  0.007   1.456   0.026  -0.015  -0.081  -0.014  -0.001   0.138   0.150   0.872   0.306  -0.043   0.025   0.033   0.181   0.067
 -0.005   0.022  -0.235  -0.218   0.019   0.182   0.149  -0.010   0.396   0.094   0.013   0.863   0.035   0.077   0.016   0.001
  0.009  -0.106   0.053   0.421  -0.054  -0.060  -0.258   0.030  -0.729   0.066  -0.011  -0.283   0.042  -0.154   0.008   0.001
  0.005   0.494   0.014   0.101  -0.226  -0.007  -0.028   0.189  -0.007   0.817   0.419  -0.077   0.087   0.005   0.177   0.080
  0.004  -0.128   0.111  -0.060   0.121  -0.033   0.038  -0.046   0.006   0.057  -0.008   0.065   0.066   0.002   0.017  -0.004
 -0.012  -0.291   0.124   0.041   0.258  -0.061  -0.015  -0.173   0.193  -0.675   0.015  -0.104   0.101   0.036  -0.142  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.001   0.001   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000   0.000   0.001  -0.000  -0.001   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.001  -0.001  -0.000  -0.001   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.006   0.007   0.002  -0.000  -0.002  -0.001   0.002   0.008  -0.002   0.003   0.006  -0.004   0.002  -0.000   0.001
  0.001  -0.003  -0.001  -0.010   0.003  -0.000   0.003  -0.002  -0.004  -0.010  -0.009   0.002  -0.017  -0.001  -0.001  -0.002
 -0.000  -0.001   0.005  -0.001  -0.002  -0.003  -0.000   0.001  -0.013   0.008  -0.009   0.006   0.001  -0.002   0.002  -0.002
 -0.001  -0.014   0.005  -0.006   0.016   0.000   0.002  -0.005  -0.013  -0.017   0.011  -0.002  -0.002  -0.002  -0.002   0.001
  0.001  -0.007  -0.001  -0.002   0.015  -0.001  -0.000  -0.005  -0.001  -0.006  -0.006   0.007  -0.001  -0.000  -0.000  -0.001
 -0.002  -0.007   0.013   0.009  -0.001  -0.004  -0.004   0.001  -0.007   0.002  -0.004   0.009  -0.003  -0.001   0.001  -0.000
 -0.000   0.002  -0.000   0.010  -0.007  -0.000  -0.003   0.003   0.002   0.006   0.013   0.003   0.011   0.001   0.001   0.003
  0.001   0.006  -0.007  -0.002  -0.000   0.002   0.000  -0.001  -0.008   0.003  -0.003  -0.007   0.004  -0.002   0.000  -0.001
 -0.001   0.003   0.001   0.010  -0.003   0.000  -0.003   0.002   0.005   0.009   0.009  -0.003   0.017   0.001   0.001   0.002
  0.000   0.001  -0.004   0.002   0.002   0.003  -0.000  -0.001   0.012  -0.009   0.008  -0.006  -0.003   0.002  -0.002   0.002
  0.001   0.016  -0.006   0.006  -0.016  -0.000  -0.002   0.005   0.014   0.017  -0.011   0.001   0.002   0.003   0.002  -0.001
 -0.001   0.006   0.001   0.002  -0.015   0.001  -0.000   0.005   0.001   0.007   0.006  -0.007   0.000  -0.000   0.000   0.001
  0.002   0.007  -0.013  -0.010   0.001   0.004   0.004  -0.001   0.008  -0.002   0.004  -0.008   0.002   0.002  -0.001   0.000
  0.000  -0.002   0.001  -0.010   0.007  -0.000   0.003  -0.003  -0.002  -0.006  -0.013  -0.003  -0.010  -0.000  -0.001  -0.003


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -36.63     18.86
 species Ce NT=   1 L=   0     0.988    -0.079
 species Ce NT=   1 L=   1     0.969     0.014
 species Ce NT=   1 L=   2     0.725    -0.768
 species Ce NT=   1 L=   3     0.966     0.970
 species O  NT=   2 L=   0     0.901    -0.968
 species O  NT=   2 L=   1     0.851    -0.935



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.047   5.845   1.099   0.918   9.908
    2        2.037   5.823   0.967   0.805   9.632
    3        2.042   5.838   0.986   0.910   9.776
    4        2.044   5.841   1.099   0.938   9.922
    5        2.040   5.857   0.816   0.793   9.506
    6        2.072   5.847   1.075   0.855   9.849
    7        2.037   5.825   0.937   0.883   9.682
    8        2.050   5.836   1.076   0.944   9.907
    9        2.146   5.745   2.199   1.882  11.972
   10        2.048   5.828   1.002   0.968   9.846
   11        2.076   5.840   0.974   0.742   9.632
   12        2.059   5.815   1.072   0.924   9.870
   13        2.045   5.822   1.096   0.989   9.953
   14        2.092   5.837   0.886   0.638   9.454
   15        2.047   5.856   1.114   0.992  10.009
   16        2.066   5.818   1.198   1.132  10.214
   17        2.391   5.525   1.129   0.968  10.012
   18        2.296   5.791   0.809   0.751   9.647
   19        2.039   5.837   1.012   0.889   9.778
   20        2.075   5.793   1.153   1.008  10.029
   21        2.255   2.010   0.486   0.697   5.447
   22        2.046   5.829   0.991   0.842   9.708
   23        2.059   5.847   1.244   0.977  10.127
   24        2.055   5.838   1.115   0.967   9.974
   25        2.064   5.852   1.135   0.940   9.990
   26        2.161   5.837   1.127   1.748  10.874
   27        2.424   5.770   1.191   6.872  16.257
   28        2.066   5.833   1.211   1.134  10.244
   29        2.042   5.817   0.844   0.946   9.650
   30        2.069   5.817   0.854   0.986   9.727
   31        2.052   5.844   1.073   0.867   9.836
   32        2.042   5.832   1.025   0.963   9.862
   33        1.591   3.429   0.000   0.000   5.020
   34        1.678   3.793   0.000   0.000   5.470
   35        1.593   3.345   0.000   0.000   4.939
   36        1.573   3.303   0.000   0.000   4.876
   37        1.575   3.412   0.000   0.000   4.986
   38        1.600   3.533   0.000   0.000   5.133
   39        1.579   3.395   0.000   0.000   4.974
   40        1.607   3.534   0.000   0.000   5.141
   41        1.590   3.513   0.000   0.000   5.103
   42        1.590   3.456   0.000   0.000   5.047
   43        1.587   3.534   0.000   0.000   5.121
   44        1.599   3.479   0.000   0.000   5.078
   45        1.585   3.508   0.000   0.000   5.093
   46        1.682   3.881   0.000   0.000   5.563
   47        1.586   3.361   0.000   0.000   4.947
   48        1.590   3.517   0.000   0.000   5.107
   49        1.593   3.534   0.000   0.000   5.127
   50        1.593   3.606   0.000   0.000   5.198
   51        1.591   3.557   0.000   0.000   5.148
   52        1.597   3.522   0.000   0.000   5.119
   53        1.593   3.542   0.000   0.000   5.135
   54        1.604   3.546   0.000   0.000   5.150
   55        1.588   3.519   0.000   0.000   5.107
   56        1.601   3.576   0.000   0.000   5.178
   57        1.588   3.510   0.000   0.000   5.098
   58        1.587   3.516   0.000   0.000   5.103
   59        1.584   3.476   0.000   0.000   5.060
   60        1.597   3.380   0.000   0.000   4.978
   61        1.580   3.477   0.000   0.000   5.058
   62        1.586   3.448   0.000   0.000   5.033
   63        1.588   3.513   0.000   0.000   5.101
   64        1.586   3.512   0.000   0.000   5.098
   65        1.587   3.506   0.000   0.000   5.093
   66        1.580   3.435   0.000   0.000   5.014
   67        1.597   3.566   0.000   0.000   5.162
   68        1.684   4.308   0.000   0.000   5.993
   69        1.593   3.520   0.000   0.000   5.113
   70        1.583   3.461   0.000   0.000   5.045
   71        1.598   3.568   0.000   0.000   5.166
   72        1.594   3.442   0.000   0.000   5.036
   73        1.586   3.365   0.000   0.000   4.951
   74        1.591   3.542   0.000   0.000   5.133
   75        1.604   3.436   0.000   0.000   5.040
   76        1.591   3.510   0.000   0.000   5.101
   77        1.616   3.542   0.000   0.000   5.158
   78        1.581   3.494   0.000   0.000   5.076
   79        1.614   3.441   0.000   0.000   5.054
   80        1.627   3.426   0.000   0.000   5.052
   81        1.590   3.547   0.000   0.000   5.137
   82        1.586   3.480   0.000   0.000   5.066
   83        1.566   3.218   0.000   0.000   4.784
   84        1.580   3.297   0.000   0.000   4.877
   85        1.597   3.479   0.000   0.000   5.076
   86        1.600   3.625   0.000   0.000   5.225
   87        1.594   3.550   0.000   0.000   5.144
   88        1.591   3.456   0.000   0.000   5.048
   89        1.595   3.516   0.000   0.000   5.112
   90        1.599   3.368   0.000   0.000   4.967
   91        1.587   3.505   0.000   0.000   5.091
   92        1.581   3.507   0.000   0.000   5.088
   93        1.586   3.501   0.000   0.000   5.087
   94        1.588   3.504   0.000   0.000   5.093
   95        1.585   3.534   0.000   0.000   5.119
--------------------------------------------------
tot        167.596 403.220  33.994  36.870 641.680



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.001  -0.001   0.001  -0.001
    2       -0.000   0.000  -0.005  -0.022  -0.027
    3       -0.002   0.001  -0.000  -0.009  -0.010
    4       -0.000   0.000  -0.001  -0.003  -0.005
    5       -0.007   0.009   0.010   0.102   0.115
    6        0.001  -0.001   0.004   0.045   0.049
    7        0.000   0.000  -0.004   0.007   0.003
    8       -0.001   0.000  -0.003  -0.035  -0.038
    9       -0.002   0.003   0.000  -0.019  -0.017
   10       -0.002  -0.000   0.000   0.008   0.007
   11        0.000   0.000   0.002   0.048   0.051
   12       -0.000   0.000  -0.001  -0.021  -0.021
   13       -0.001  -0.002   0.001   0.025   0.024
   14        0.005   0.002  -0.002  -0.020  -0.015
   15       -0.002  -0.001   0.002   0.066   0.065
   16       -0.001  -0.005  -0.003  -0.015  -0.024
   17       -0.006   0.019  -0.011  -0.054  -0.052
   18       -0.008  -0.005  -0.001   0.027   0.012
   19       -0.001  -0.000   0.000   0.003   0.002
   20        0.002   0.001  -0.003  -0.014  -0.014
   21        0.005   0.083  -0.004   0.097   0.182
   22       -0.002  -0.003   0.001   0.016   0.012
   23       -0.001  -0.000  -0.001  -0.004  -0.006
   24       -0.001  -0.000   0.002   0.001   0.002
   25       -0.001  -0.005   0.000   0.027   0.022
   26       -0.005  -0.001  -0.007   0.251   0.239
   27       -0.002   0.002   0.020   0.273   0.292
   28        0.000  -0.002  -0.006  -0.056  -0.064
   29       -0.001   0.001  -0.002  -0.009  -0.011
   30       -0.001  -0.000   0.001  -0.058  -0.059
   31       -0.000  -0.000   0.001  -0.005  -0.005
   32        0.001   0.003  -0.000  -0.032  -0.028
   33        0.000  -0.043   0.000   0.000  -0.042
   34        0.003  -0.004   0.000   0.000  -0.001
   35        0.004   0.101   0.000   0.000   0.106
   36       -0.001  -0.020   0.000   0.000  -0.020
   37        0.001   0.004   0.000   0.000   0.004
   38        0.000   0.003   0.000   0.000   0.004
   39       -0.001  -0.038   0.000   0.000  -0.039
   40       -0.005  -0.166   0.000   0.000  -0.171
   41        0.000   0.002   0.000   0.000   0.002
   42        0.001   0.032   0.000   0.000   0.033
   43       -0.000   0.000   0.000   0.000   0.000
   44        0.000  -0.019   0.000   0.000  -0.019
   45        0.001   0.003   0.000   0.000   0.003
   46       -0.000   0.001   0.000   0.000   0.001
   47       -0.000  -0.027   0.000   0.000  -0.027
   48       -0.000  -0.009   0.000   0.000  -0.009
   49       -0.000   0.002   0.000   0.000   0.002
   50        0.001  -0.030   0.000   0.000  -0.030
   51        0.000  -0.007   0.000   0.000  -0.007
   52       -0.000   0.006   0.000   0.000   0.006
   53        0.000  -0.006   0.000   0.000  -0.006
   54        0.000   0.001   0.000   0.000   0.001
   55        0.000  -0.001   0.000   0.000  -0.001
   56        0.000  -0.001   0.000   0.000  -0.001
   57        0.000  -0.008   0.000   0.000  -0.008
   58       -0.000  -0.006   0.000   0.000  -0.006
   59        0.001   0.005   0.000   0.000   0.006
   60        0.003  -0.029   0.000   0.000  -0.027
   61        0.000   0.007   0.000   0.000   0.007
   62        0.001  -0.008   0.000   0.000  -0.008
   63       -0.000  -0.001   0.000   0.000  -0.001
   64        0.000   0.001   0.000   0.000   0.001
   65       -0.001  -0.005   0.000   0.000  -0.006
   66        0.001  -0.002   0.000   0.000  -0.001
   67       -0.001  -0.010   0.000   0.000  -0.010
   68       -0.008  -0.109   0.000   0.000  -0.116
   69       -0.000  -0.005   0.000   0.000  -0.005
   70       -0.001  -0.007   0.000   0.000  -0.007
   71        0.001   0.006   0.000   0.000   0.007
   72        0.001   0.026   0.000   0.000   0.027
   73       -0.000  -0.077   0.000   0.000  -0.077
   74       -0.000  -0.005   0.000   0.000  -0.005
   75       -0.000  -0.036   0.000   0.000  -0.036
   76       -0.000   0.001   0.000   0.000   0.001
   77       -0.000   0.003   0.000   0.000   0.003
   78        0.000  -0.005   0.000   0.000  -0.005
   79        0.003  -0.005   0.000   0.000  -0.002
   80        0.002  -0.033   0.000   0.000  -0.031
   81       -0.000  -0.004   0.000   0.000  -0.004
   82        0.000   0.012   0.000   0.000   0.013
   83        0.001  -0.024   0.000   0.000  -0.023
   84       -0.000  -0.063   0.000   0.000  -0.064
   85       -0.001  -0.074   0.000   0.000  -0.075
   86        0.001  -0.004   0.000   0.000  -0.003
   87       -0.000  -0.006   0.000   0.000  -0.006
   88        0.001   0.040   0.000   0.000   0.042
   89        0.000   0.008   0.000   0.000   0.009
   90        0.004   0.113   0.000   0.000   0.117
   91        0.000  -0.005   0.000   0.000  -0.004
   92       -0.000  -0.009   0.000   0.000  -0.010
   93        0.000  -0.002   0.000   0.000  -0.002
   94        0.000   0.001   0.000   0.000   0.001
   95       -0.000  -0.003   0.000   0.000  -0.003
--------------------------------------------------
tot         -0.020  -0.438  -0.010   0.622   0.154

    CHARGE:  cpu time      0.0757: real time      0.0757
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     56.2454: real time     56.2811
    FORNL :  cpu time      0.6558: real time      0.6568
    STRESS:  cpu time      1.9446: real time      1.9453
    FORCOR:  cpu time      0.2722: real time      0.2730
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -17655.95514-18018.26580-18325.73634   797.70081   478.12466   -31.44386
  Hartree  4127.50536  4061.94809  4234.55010   655.54646   192.74288    61.47807
  E(xc)   -2780.72983 -2781.57290 -2782.55285     1.31042     1.11451    -0.35304
  Local   -2509.98362 -1858.72907 -1851.07386 -1507.80836  -661.42585    16.00988
  n-local   881.70639   876.07225   936.89120    -1.17243    -8.31485     7.60563
  augment  -350.55141  -348.30288  -340.42590    -2.54621     0.80295     2.04558
  Kinetic 15355.35243 15353.09150 15316.63302     5.99188    37.11695   -18.99656
  Fock    -1015.60977 -1013.81544 -1007.11890    -5.29356   -11.56433    -0.40055
  -------------------------------------------------------------------------------------
  Total     411.90650   630.59784   541.33856   -56.27099    28.59691    35.94515
  in kB     534.00452   817.52073   701.80305   -72.95093    37.07365    46.60007
  external pressure =      684.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.204E+02 -.209E+02 -.504E+02   0.223E+02 0.267E+02 0.587E+02   -.152E+01 0.286E+00 -.361E+00   0.186E+00 -.749E+01 -.710E+01
   -.887E+02 0.318E+02 -.470E+02   0.979E+02 -.349E+02 0.543E+02   0.185E+01 -.137E+01 0.122E+01   -.109E+02 0.101E+01 -.106E+02
   -.127E+03 0.243E+02 -.372E+02   0.154E+03 -.275E+02 0.269E+02   0.189E+01 0.117E+01 0.219E+01   -.243E+02 -.104E+01 0.452E+01
   0.572E+02 -.686E+02 0.248E+02   -.626E+02 0.599E+02 -.144E+02   0.735E+00 0.273E+00 -.888E+00   0.289E+01 0.768E+01 -.787E+01
   0.547E+02 -.104E+03 -.115E+03   -.439E+02 0.118E+03 0.146E+03   -.104E+01 -.122E+00 0.260E+00   -.938E+01 -.140E+02 -.289E+02
   0.945E+02 0.140E+02 -.138E+03   -.111E+03 -.390E+02 0.164E+03   -.192E+01 -.124E+01 0.935E+00   0.134E+02 0.254E+02 -.280E+02
   0.245E+02 -.600E+02 0.113E+02   0.368E+01 0.639E+02 -.327E+01   -.142E+00 0.208E+01 -.110E+01   -.264E+02 -.336E+01 -.736E+01
   0.327E+02 -.177E+03 0.153E+02   -.538E+02 0.178E+03 -.226E+02   -.247E+01 0.215E+01 0.214E+01   0.257E+02 -.132E+01 0.455E+01
   0.378E+03 -.509E+03 0.375E+02   -.391E+03 0.507E+03 -.944E+02   -.699E+01 0.629E+01 -.156E+01   -.109E+01 0.224E+02 0.484E+02
   0.148E+03 -.808E+00 -.113E+03   -.830E+02 -.511E+01 0.120E+03   -.218E+01 0.122E+01 0.124E+01   -.629E+02 0.381E+01 -.132E+01
   -.366E+02 0.585E+02 -.270E+02   0.364E+02 -.476E+02 0.261E+02   -.315E+00 -.313E+00 0.228E+00   -.102E+01 -.123E+02 0.523E+01
   0.829E+02 -.995E+02 0.781E+02   -.109E+02 0.940E+02 -.873E+02   -.147E+01 0.138E+01 -.286E+01   -.670E+02 0.976E+01 0.107E+02
   -.704E+02 0.197E+02 0.619E+02   0.933E+02 -.240E+02 -.575E+02   0.104E+01 0.245E+00 -.946E+00   -.250E+02 0.263E+01 -.280E+01
   -.131E+02 0.652E+02 -.322E+02   0.101E+02 -.591E+02 0.431E+02   -.710E+00 0.258E+00 0.113E+01   0.233E+01 -.863E+01 -.153E+02
   -.144E+03 0.856E+02 0.264E+02   0.119E+03 -.842E+02 -.189E+02   0.244E+01 0.424E+00 -.183E+01   0.269E+02 -.497E+00 -.886E+01
   -.350E+02 0.256E+01 -.105E+03   0.266E+02 0.208E+02 0.127E+03   -.160E+00 -.337E+00 0.409E+01   0.501E+01 -.236E+02 -.251E+02
   -.531E+03 0.399E+03 0.238E+03   0.354E+03 -.412E+03 -.205E+03   0.251E+01 -.675E+01 -.306E+01   0.185E+03 0.181E+01 -.380E+02
   -.858E+02 0.122E+03 -.175E+02   0.856E+02 -.898E+02 -.353E+02   0.137E+01 0.239E+01 -.129E+01   -.103E+01 -.344E+02 0.515E+02
   0.170E+03 -.288E+01 0.423E+01   -.174E+03 -.779E+01 -.132E+02   -.173E+01 -.785E-02 0.546E+00   0.418E+01 0.975E+01 0.761E+01
   -.181E+03 -.300E+03 0.141E+03   0.102E+03 0.277E+03 -.153E+03   0.233E+01 0.398E+01 -.193E+01   0.750E+02 0.179E+02 0.167E+02
   0.181E+02 0.187E+03 0.215E+03   -.167E+02 -.186E+03 -.223E+03   -.208E+01 0.302E+01 0.478E+01   0.442E+01 -.501E-01 0.872E+01
   0.621E+02 -.384E+02 0.363E+02   0.460E+02 0.508E+02 -.424E+02   0.131E+01 0.329E+01 0.168E+01   -.104E+03 -.173E+02 0.678E+01
   0.184E+02 0.642E+02 0.116E+03   -.380E+02 -.675E+02 -.110E+03   -.705E+00 -.253E+01 -.395E+01   0.199E+02 0.395E+01 -.517E+01
   -.178E+02 -.731E+02 0.145E+03   0.194E+02 0.348E+02 -.953E+02   0.792E+00 -.123E+01 -.143E+01   -.178E+01 0.401E+02 -.499E+02
   0.221E+02 0.152E+02 0.546E+02   0.829E+02 -.135E+02 -.411E+02   0.573E+00 0.969E+00 0.254E+01   -.103E+03 -.108E+01 -.168E+02
   0.208E+03 -.835E+02 0.384E+02   -.225E+03 0.661E+02 -.472E+01   -.259E+01 0.261E+00 0.155E+01   0.988E+01 0.238E+02 -.360E+02
   0.676E+02 0.674E+02 -.995E+02   -.119E+03 -.661E+02 0.112E+03   0.630E+01 0.368E+01 -.376E+01   0.341E+02 -.752E+01 -.612E+00
   -.881E+02 0.118E+03 -.607E+02   -.570E+01 -.105E+03 0.571E+02   -.542E+00 -.400E+01 -.851E+00   0.960E+02 -.645E+01 0.859E+01
   0.791E+02 -.689E+02 -.228E+02   -.783E+02 0.920E+02 -.520E+01   -.128E+01 0.135E+01 -.322E+00   0.150E+01 -.234E+02 0.275E+02
   -.111E+03 0.107E+03 0.214E+02   0.303E+02 -.103E+03 0.436E+01   0.979E+00 -.185E+01 0.189E+00   0.792E+02 -.340E+01 -.279E+02
   -.102E+03 0.822E+02 0.364E+02   0.102E+03 -.348E+02 0.152E+02   0.282E+01 0.525E+00 0.678E+00   -.291E+01 -.466E+02 -.524E+02
   0.191E+02 0.476E+02 0.424E+02   -.290E+02 -.671E+02 -.729E+02   0.186E+01 -.200E+01 -.158E+01   0.600E+01 0.210E+02 0.301E+02
   0.126E+03 0.826E+02 0.824E+02   -.476E+02 -.373E+02 -.594E+02   0.514E+01 0.228E+01 -.337E+01   -.869E+02 -.497E+02 -.229E+02
   -.209E+02 -.111E+03 0.103E+02   -.866E+02 0.104E+03 0.488E+02   0.315E+01 -.115E+02 -.304E+01   0.911E+02 0.422E+02 -.503E+02
   -.951E+02 0.961E+02 -.640E+02   0.187E+02 -.552E+02 0.119E+02   -.316E+01 0.175E+01 -.246E+01   0.822E+02 -.466E+02 0.582E+02
   0.113E+03 0.140E+03 0.129E+02   -.398E+02 -.130E+03 -.587E+02   -.188E+01 0.772E+01 -.123E+01   -.767E+02 -.234E+02 0.512E+02
   0.395E+02 -.170E+02 0.341E+02   -.195E+02 0.128E+01 -.374E+02   0.478E-01 0.117E+01 0.441E+00   -.203E+02 0.148E+02 0.202E+01
   0.196E+02 -.585E+02 0.947E+02   -.345E+02 0.592E+02 -.103E+03   -.139E+01 0.300E+01 0.136E+01   0.151E+02 -.387E+01 0.357E+01
   0.113E+03 -.170E+02 0.147E+03   -.510E+02 -.327E+02 -.118E+03   0.767E+00 0.417E+00 0.863E+00   -.700E+02 0.519E+02 -.360E+02
   0.145E+02 0.549E+01 -.802E+01   0.429E+02 -.255E+02 -.221E+02   0.457E+00 -.193E+01 0.616E+00   -.585E+02 0.208E+02 0.300E+02
   0.398E+02 -.320E+02 -.680E+02   -.560E+02 0.232E+02 0.672E+02   0.823E+00 -.147E+01 -.508E+01   0.152E+02 0.114E+02 0.782E+01
   -.299E+02 0.536E+02 0.652E+00   0.422E+02 -.474E+02 -.733E+01   -.219E+01 -.788E+01 0.252E+01   -.100E+02 -.180E+01 0.498E+01
   0.105E+02 0.480E+02 0.150E+02   -.219E+02 -.458E+02 -.184E+02   0.148E+01 -.145E+01 0.141E+01   0.949E+01 -.204E+01 0.200E+01
   -.144E+03 -.986E+02 -.432E+02   0.144E+03 0.106E+03 0.555E+02   -.583E+01 -.400E+01 -.101E+01   0.723E+01 -.269E+01 -.156E+02
   -.963E+02 0.328E+02 0.287E+02   0.732E+02 -.189E+02 -.378E+02   0.205E+01 -.643E+00 0.187E+01   0.236E+02 -.122E+02 0.812E+01
   -.134E+03 0.974E+02 -.595E+02   0.186E+03 -.149E+03 0.610E+02   -.191E+02 0.246E+02 -.434E+01   -.100E+02 0.731E+00 0.123E+02
   -.447E+02 0.127E+03 0.693E+02   -.227E+02 -.753E+02 -.320E+02   0.397E+01 -.352E+01 0.371E+01   0.684E+02 -.553E+02 -.457E+02
   -.184E+02 0.516E+02 0.461E+02   0.340E+02 -.428E+02 -.379E+02   0.889E+00 0.122E+01 -.214E+01   -.175E+02 -.116E+02 -.869E+01
   -.439E+01 0.227E+02 -.205E+02   0.219E+02 -.174E+02 0.167E+02   -.443E+01 0.552E+00 0.115E+01   -.129E+02 -.680E+01 0.484E+01
   0.174E+02 -.763E+02 0.406E+01   -.195E+02 0.760E+02 0.307E+02   -.167E+01 0.151E-01 -.423E+01   0.223E+01 0.126E+01 -.315E+02
   0.514E+01 -.287E+02 0.180E+02   0.132E+02 0.348E+02 0.190E+01   -.328E+00 0.152E+01 0.439E+01   -.182E+02 -.628E+01 -.237E+02
   0.866E+02 -.171E+02 -.116E+02   -.853E+02 0.175E+02 0.178E+02   0.312E+01 -.233E+01 -.617E+01   -.649E+01 0.275E+01 -.806E-01
   0.688E+02 -.677E+02 -.196E+02   -.814E+02 0.686E+02 0.152E+02   -.221E+00 -.255E+01 0.437E+01   0.114E+02 0.402E+01 0.451E+01
   0.909E+02 0.257E+02 -.122E+03   -.104E+03 -.408E+02 0.126E+03   0.867E+01 0.783E+01 -.911E+01   0.548E+01 0.695E+01 0.487E+01
   0.265E+02 -.368E+02 0.371E+01   -.498E+01 0.443E+02 0.151E+02   0.106E+01 -.390E+01 -.312E+01   -.213E+02 -.267E+01 -.178E+02
   0.544E+02 -.790E+02 0.176E+02   -.749E+02 0.774E+02 -.122E+02   0.171E+01 -.619E+01 0.421E+01   0.167E+02 0.100E+02 -.984E+01
   -.136E+02 -.182E+02 0.832E+02   0.288E+01 0.175E+01 -.805E+02   -.143E+01 0.309E+01 0.197E+01   0.114E+02 0.126E+02 -.678E+01
   -.277E+01 0.348E+02 -.420E+02   -.420E+01 -.302E+02 0.545E+02   -.103E+01 0.628E+00 -.346E+01   0.661E+01 -.481E+01 -.795E+01
   -.125E+02 -.557E+01 0.121E+02   0.198E+02 -.297E-01 -.603E+01   -.329E+01 0.335E+01 0.889E+00   -.560E+01 0.244E+01 -.725E+01
   0.917E+01 0.159E+03 -.719E+02   -.237E+02 -.172E+03 0.479E+02   0.179E+01 0.575E+01 0.255E+01   0.124E+02 0.554E+01 0.201E+02
   0.210E+02 0.675E+02 -.164E+02   -.151E+02 -.668E+02 0.118E+02   0.311E+01 0.320E+01 0.183E+01   -.954E+01 -.421E+01 0.272E+01
   0.629E+02 -.125E+02 0.155E+02   -.573E+02 0.111E+02 -.107E+02   -.161E+01 0.259E+01 -.358E+00   -.653E+01 -.967E+00 -.597E+01
   -.101E+02 -.135E+03 -.674E+02   0.114E+02 0.150E+03 0.677E+02   -.272E+01 -.456E+01 0.188E+01   -.238E-01 -.864E+01 -.259E+01
   -.949E+01 -.920E+02 -.557E+01   0.938E+01 0.102E+03 0.251E+01   0.186E+01 -.480E+01 0.177E+01   -.323E+00 -.372E+01 0.203E+01
   -.635E+00 0.136E+02 -.544E+01   0.118E+02 -.132E+02 0.240E+02   -.281E+01 0.464E+01 -.167E+01   -.893E+01 -.413E+01 -.183E+02
   0.213E+02 0.466E+01 0.231E+00   -.715E+01 0.429E+01 0.744E-01   -.143E+01 -.144E+01 -.370E+00   -.137E+02 -.810E+01 0.438E+00
   -.619E+02 -.147E+02 -.259E+02   0.590E+02 0.137E+02 0.351E+02   -.710E+00 -.123E+01 0.957E+00   0.860E+01 0.226E+01 -.112E+02
   0.294E+02 -.528E+02 -.211E+03   -.301E+02 0.483E+02 0.213E+03   0.117E+01 0.151E+01 -.233E+01   -.352E+00 0.304E+01 0.138E+01
   0.382E+02 -.485E+01 -.976E+02   -.300E+02 0.841E+01 0.950E+02   0.476E+01 -.517E+01 -.369E+01   -.118E+02 0.157E+00 0.673E+01
   0.422E+02 0.429E+02 -.675E+02   -.345E+02 -.522E+02 0.755E+02   0.233E+01 0.132E+01 0.665E+00   -.104E+02 0.625E+01 -.690E+01
   0.118E+02 -.960E+02 0.385E+02   -.327E+02 0.901E+02 -.512E+02   0.636E+01 0.452E+01 0.116E+01   0.155E+02 0.145E+01 0.113E+02
   0.801E+02 -.137E+03 -.618E+02   -.401E+02 0.129E+03 0.327E+02   -.360E+01 -.915E+01 0.104E+01   -.368E+02 0.201E+02 0.318E+02
   0.117E+03 -.402E+02 0.604E+02   -.342E+02 0.413E+01 -.300E+02   0.331E+01 0.848E+00 -.352E+00   -.890E+02 0.367E+02 -.324E+02
   0.139E+02 -.399E+02 -.156E+02   -.561E+01 0.310E+02 0.263E+02   0.652E+01 0.781E+00 -.577E+01   -.150E+02 0.821E+01 -.459E+01
   0.334E+01 0.377E+02 -.971E+01   0.651E+02 -.790E+01 -.305E+02   -.200E+01 -.296E+01 0.974E+01   -.665E+02 -.293E+02 0.322E+02
   -.336E+02 -.641E+02 -.362E+02   0.400E+02 0.685E+02 0.415E+02   0.362E+01 -.275E+01 -.377E+01   -.663E+01 0.759E+00 0.224E+00
   -.861E+02 0.166E+03 -.308E+02   0.710E+02 -.165E+03 0.402E+02   -.780E+01 0.752E+01 -.245E+00   0.207E+02 -.941E+01 -.109E+02
   -.889E+02 0.569E+02 -.246E+02   0.849E+02 -.540E+02 0.192E+02   -.451E+01 0.607E+00 0.223E+01   0.885E+01 -.468E+01 0.360E+01
   -.123E+03 0.754E+02 0.434E+02   0.667E+02 -.260E+02 -.941E+01   0.355E+01 0.357E+01 -.247E+01   0.542E+02 -.581E+02 -.310E+02
   -.130E+03 0.182E+03 0.580E+01   0.765E+02 -.123E+03 -.465E+02   0.711E+00 -.163E+01 0.198E+01   0.667E+02 -.614E+02 0.506E+02
   -.234E+02 0.546E+02 0.159E+02   0.447E+02 -.446E+02 -.283E+02   -.242E+01 -.635E+00 0.388E+01   -.198E+02 -.960E+01 0.956E+01
   0.101E+02 -.160E+02 -.122E+02   -.264E+02 0.174E+02 0.124E+02   0.123E+00 0.349E+01 -.620E+01   0.161E+02 -.539E+01 0.601E+01
   -.681E+02 -.102E+03 0.954E+02   -.639E+01 0.386E+02 -.597E+02   0.312E+01 0.164E+01 -.283E+01   0.791E+02 0.704E+02 -.358E+02
   0.856E+02 0.426E+02 0.683E+02   -.276E+01 0.431E+01 -.312E+02   -.388E+01 -.102E+01 -.233E+01   -.872E+02 -.507E+02 -.382E+02
   0.248E+02 -.410E+02 0.358E+02   -.798E+01 0.251E+02 -.452E+02   0.360E+00 0.568E+01 0.350E+01   -.174E+02 0.131E+02 0.587E+01
   -.416E+02 -.524E+02 -.510E+02   0.446E+02 0.530E+02 0.631E+02   0.308E+00 -.392E+01 -.282E+01   -.192E+01 0.578E+01 -.594E+01
   -.311E+02 -.280E+02 0.220E+01   0.441E+02 0.213E+02 0.202E+02   -.198E+01 -.700E+00 0.272E+01   -.918E+01 0.100E+02 -.234E+02
   -.311E+02 -.133E+02 -.331E+01   0.467E+02 0.112E+02 -.497E+01   -.182E+00 0.675E+01 0.398E+01   -.143E+02 -.168E+01 0.602E+01
   0.834E+02 -.391E+02 0.429E+02   -.110E+03 0.271E+02 -.491E+02   0.976E+00 -.182E+01 0.161E+01   0.230E+02 0.151E+02 0.279E+01
   -.170E+02 -.350E+01 -.237E+02   -.462E+02 -.189E+02 -.241E+02   0.177E+00 0.109E+01 0.389E+00   0.637E+02 0.237E+02 0.482E+02
   -.398E+02 -.186E+02 0.978E+01   0.232E+02 0.335E+02 0.221E+00   -.130E+01 0.425E-02 -.470E+01   0.190E+02 -.135E+02 -.642E+01
   -.321E+01 -.299E+01 -.852E+01   -.899E+01 0.829E+01 -.157E+01   0.203E+01 0.960E+00 0.162E+01   0.124E+02 -.707E+01 0.107E+02
   0.153E+02 0.314E+02 -.238E+02   -.274E+02 -.278E+02 0.434E+02   -.154E+01 -.206E+01 -.246E+01   0.128E+02 -.192E+01 -.184E+02
   -.608E+02 0.731E+02 -.561E+01   0.679E+02 -.721E+02 0.103E+02   0.107E+01 -.464E+00 0.345E+00   -.649E+01 -.352E+01 -.565E+01
   0.230E+01 0.328E+02 0.770E+01   -.100E+02 -.394E+02 -.486E+01   -.853E+00 0.269E+01 -.141E+00   0.845E+01 0.299E+01 -.237E+01
 -----------------------------------------------------------------------------------------------
   -.922E+02 0.928E+02 0.268E+03   0.853E-13 0.398E-12 0.926E-12   -.377E+01 0.401E+02 -.199E+02   0.925E+02 -.130E+03 -.236E+03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38984      0.21761     10.69825        -0.058861     -1.372840      0.664783
      8.04179      2.95660     -0.00900         0.861516     -3.889548     -1.816604
      7.99021      0.10784      2.43985         5.821774     -2.758253     -3.060055
      0.05037      0.14630     10.43227        -1.507231     -0.729064      1.071442
      2.58016      2.75162     -0.17322        -0.072008     -0.197212      1.682591
      5.68429      5.38578     -0.03691        -5.111392     -1.202785     -1.324730
      7.99620      7.91408     10.59104         1.786695      3.371168     -0.835447
      2.68459     10.65173      2.51361         1.523889      1.753921     -0.073713
      5.55074      2.27262      3.34672       -23.071739     28.409081    -11.396373
      8.12219      5.34385      2.31621        -0.413591     -0.733285      8.259048
      5.39207     10.52733      5.26728        -1.617356     -2.001758      4.748893
      7.90830      2.45050      5.43955         3.257735      6.507907     -2.428015
      8.02854      0.01919      7.92239        -0.865446     -1.557358      0.099288
      0.13015      5.44813      0.13199        -1.618854     -2.386199     -3.114504
      2.70250      8.03435      0.16206         5.309412      1.428612     -3.970003
      0.25460      2.55273      2.54116        -3.919075     -0.963510      1.727241
      2.22952      5.81812      3.62452        12.873711    -18.966209     -8.822123
      5.34024      7.91624      2.87429         0.652939      0.513864     -2.777168
      0.13760      0.04180      5.36784        -2.862820     -1.145875     -0.680633
      2.77989      2.46385      5.35025        -0.943421      0.437019      3.096963
      5.16471      5.52014      5.65378         3.809286      4.492155      5.360522
      7.84627      8.05643      5.13002         5.984773     -0.830125      2.835102
      2.87284      0.07672      8.32887        -0.523743     -2.998426     -4.558382
      5.25700      2.70937      8.14944         0.850576      0.059059     -2.136104
      7.96380      5.28946      7.80043         2.346315      1.941268     -0.004756
      0.28047      8.03209      2.39270        -9.974141      7.035323     -0.388004
      0.27686      5.59978      5.11978       -12.910103     -2.886928      8.630184
      2.61051      8.38243      5.48586         1.962624      0.871445      3.963338
     -0.09171      2.77960      7.91604         0.577024      1.393454     -1.014832
      2.74493      5.51930      8.32698        -0.110129     -1.177657     -1.870730
      5.35618      8.04111      8.14464         1.125649      1.243700     -0.268681
      0.06316      8.12026      8.21059        -1.214952     -1.357869     -2.679085
      9.32240      4.28729      4.41627        -2.651062     -1.995927     -3.815708
      1.12433      7.12314      3.99967       -12.734085     22.136667      5.247632
      1.40960      4.44444      6.59382         2.287774     -3.842838      3.287049
      6.81224      6.49478      4.11177        -6.140391     -4.646133      4.198332
      9.51350      9.41959      4.04179        -0.084719      0.393389     -0.883429
      1.62487      1.11171      4.35164        -1.351493      0.218280     -3.528007
      6.68649      4.02553      6.77501        -7.111722      2.744342     -6.453218
      9.26135      6.97844      6.73468        -0.555992     -1.551819      0.540980
      1.28849      9.46985      6.69812         0.099272      0.905081      1.046534
      9.31085      4.37970      9.45648        -0.099706     -4.850177      1.138969
      1.36183      6.90328      9.59410        -0.107649     -1.621103      0.144467
      1.46465      3.85443      1.49182         1.522563     -0.156946     -4.653974
      3.79686      9.28626      3.87747         2.911323      0.877718      1.109485
      6.48841      1.16436      3.63363        19.993484    -23.045996      8.836717
      3.91088      7.03469      6.94929         5.831717     -8.263881     -4.369696
      6.64094      9.50309      6.93210        -0.767492     -1.529960     -3.057044
      9.49246      1.51204      6.31524        -0.445613     -0.938160      2.374075
      4.04513      3.93220      9.51296        -1.752643      0.938244     -1.812713
      6.64372      6.44933      9.07597        -0.137878      1.489936      1.209245
      9.68592      9.11736      9.55991        -1.563393      0.442942     -1.098009
      1.43222      1.40099      8.87896        -1.333022      2.012074      5.151804
      6.64247      4.02786      1.28670         2.354954      0.855850     -1.387813
      9.30753      6.86672      1.49209         1.508134      0.294485     -2.687991
      1.53193      9.29212      1.29801        -1.819736      1.192595      0.255264
      4.15722      1.39632      6.95188        -0.922674     -0.413951     -1.851707
      4.23239      9.34491      9.37350        -1.478489      0.453586      0.524822
      6.99868      1.52724      9.42596        -2.072841      0.619543     -0.232955
      4.12517      6.68825      1.56445        -0.049832     -0.679617     -1.146248
      6.89267      9.49169      1.18364         0.093963      0.030529      0.155521
      9.54744      1.47290      1.27991        -2.767704      0.476388     -1.721770
      3.83117      1.27731      1.29821        -1.809262      1.201072     -0.223077
      6.48277      1.40677      1.29671         1.809759      0.776888      0.941819
      9.62406      4.00371      1.54681        -0.940012      1.543781     -1.782770
      9.43620      1.50718      3.84271        -1.144715     -0.906194      0.244261
      1.07689      1.36689      1.02151         5.021864     -0.258821     -1.045514
      4.19263      3.85532      1.10687         0.425905      0.189335      0.680252
      6.59132      6.98230      1.13585         2.019120     -2.360165     -0.180426
      9.50216      9.76703      1.01766         0.094655     -1.610990      1.841923
      3.93340      0.96709      4.24058         2.042917      0.720038     -0.255280
      6.89331      3.78226      3.60963        -0.843719      0.794977      3.970285
      9.32368      6.71937      4.06001        -2.058176      1.519417     -2.540091
      6.54702      1.25843      6.48063         0.857681      0.186264     -0.629916
      9.19895      4.24307      6.47261        -0.297208     -3.095075      3.125807
      9.22485      1.16736      9.03648         4.065804      1.931795      1.088792
      1.56805      6.66514      1.29533        -3.331647      0.535691     -1.912926
      4.07500      9.58824      1.18993        -0.298613     -1.157751      0.726624
      1.07854      3.71831      4.12708         1.572380     -4.810196      0.023076
      3.97491      6.88889      4.33572        14.771859     -4.733784     12.441427
      6.81598      9.57041      3.84989        -1.187378     -0.410779      1.535363
      1.38600      1.61185      6.69015         0.106012     -0.166977     -1.075676
      3.88953      3.93353      6.49444         8.589382      9.330390     -3.506589
      6.78906      6.81989      6.62677        -9.145069     -5.251119     -4.100226
      9.33577      9.17679      6.78272        -0.056932      3.770284      0.363567
      3.88769      1.40343      9.39929         1.478584      1.801746      2.825892
      6.53306      3.86594      9.19137         1.655846      2.403785      2.110585
      9.17807      6.47546      9.32542         1.219541      3.878303      2.293859
      1.54509      9.44904      4.06282        -2.511339      0.903342     -1.576655
      1.45514      6.70188      7.00176         0.817388      2.452154      0.815502
      3.99438      9.35599      6.82018         0.983565      1.320369     -1.933674
      1.10284      4.09837      9.27782         2.704695     -0.791557      2.402655
      4.24232      6.73137      9.71916        -1.070603     -0.811234     -1.690784
      6.59861      9.89935      9.37808         2.005807     -3.178095     -0.652083
      1.52707      9.55409      9.45589        -0.152193     -0.565109      0.233934
 -----------------------------------------------------------------------------------
    total drift:                               -7.473069      8.834102      7.528731


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1025.25266339 eV

  energy  without entropy=    -1025.24415447  energy(sigma->0) =    -1025.24840893

 d Force = 0.4425455E+03[ 0.161E+03, 0.724E+03]  d Energy = 0.2542960E+03 0.188E+03
 d Force = 0.3590402E+04[ 0.381E+04, 0.337E+04]  d Ewald  = 0.4250893E+04-0.660E+03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      4.1110: real time      4.1130


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0825
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64538.38 KBytes
  max/ min on nodes  :       4801.88       3652.12

    ORTHCH:  cpu time      0.2133: real time      0.2133
     LOOP+:  cpu time   1320.5062: real time   1321.8780


--------------------------------------- Ionic step        4  -------------------------------------------




--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2686: real time      0.2695
    SETDIJ:  cpu time      3.8398: real time      3.8413
     EDDAV:  cpu time     27.1331: real time     27.1528
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0790
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3225: real time     31.3451

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.8367408E+02  (-0.2655976E+03)
 number of electron     761.9999980 magnetization      -0.0000000
 augmentation part       -7.7310009 magnetization       0.6565010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11568.97598743
  -exchange      EXHF   =      2053.25554816
  -V(xc)+E(xc)   XCENC  =      1532.64433333
  PAW double counting   =     65861.65440613   -65336.00286860
  entropy T*S    EENTRO =        -0.08750600
  eigenvalues    EBANDS =     -4524.92644053
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -967.20010267 eV

  energy without entropy =     -967.11259668  energy(sigma->0) =     -967.15634968
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2854: real time      0.2960
    SETDIJ:  cpu time      3.6932: real time      3.6952
     EDDAV:  cpu time     27.8803: real time     27.9015
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0784: real time      0.0789
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9395: real time     31.9739

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) :-0.3483604E+02  (-0.1494614E+03)
 number of electron     761.9999974 magnetization      -0.0000000
 augmentation part       -5.6037424 magnetization       0.0486025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11550.89310972
  -exchange      EXHF   =      2056.60354478
  -V(xc)+E(xc)   XCENC  =      1533.04772582
  PAW double counting   =     65389.65457981   -64847.31810424
  entropy T*S    EENTRO =        -0.01446746
  eigenvalues    EBANDS =     -4598.35472180
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.03614055 eV

  energy without entropy =    -1002.02167309  energy(sigma->0) =    -1002.02890682
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2862: real time      0.3028
    SETDIJ:  cpu time      3.8098: real time      3.8118
     EDDAV:  cpu time     26.4471: real time     26.4665
       DOS:  cpu time      0.0107: real time      0.0110
    CHARGE:  cpu time      0.0872: real time      0.0879
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     30.6445: real time     30.6837

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.9218828E+02  (-0.5196585E+03)
 number of electron     761.9999970 magnetization       0.0000000
 augmentation part       -0.7174064 magnetization      -0.0055650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11597.79741068
  -exchange      EXHF   =      2061.51930616
  -V(xc)+E(xc)   XCENC  =      1533.95566446
  PAW double counting   =     65619.47909737   -65105.37917746
  entropy T*S    EENTRO =        -0.06447512
  eigenvalues    EBANDS =     -4621.17583412
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1094.22441713 eV

  energy without entropy =    -1094.15994201  energy(sigma->0) =    -1094.19217957
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.3115
    SETDIJ:  cpu time      3.8288: real time      3.8303
     EDDAV:  cpu time     27.1240: real time     27.1427
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0769: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3266: real time     31.3627

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.6544515E+02  (-0.2330973E+03)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part       -7.2090747 magnetization      -0.2368404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11565.25796809
  -exchange      EXHF   =      2035.60430172
  -V(xc)+E(xc)   XCENC  =      1531.74271848
  PAW double counting   =     65103.68884851   -64586.74586913
  entropy T*S    EENTRO =        -0.00498363
  eigenvalues    EBANDS =     -4563.04472764
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1028.77926751 eV

  energy without entropy =    -1028.77428388  energy(sigma->0) =    -1028.77677569
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2877: real time      0.3029
    SETDIJ:  cpu time      3.8388: real time      3.8408
     EDDAV:  cpu time     26.7916: real time     26.8101
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9990: real time     31.0347

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.4137029E+02  (-0.1718393E+03)
 number of electron     761.9999963 magnetization      -0.0000001
 augmentation part       -7.8344440 magnetization      -0.2531344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11557.62350426
  -exchange      EXHF   =      2063.34897217
  -V(xc)+E(xc)   XCENC  =      1533.11146246
  PAW double counting   =     65174.59596059   -64642.31841942
  entropy T*S    EENTRO =        -0.03553728
  eigenvalues    EBANDS =     -4573.72632860
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -987.40898208 eV

  energy without entropy =     -987.37344480  energy(sigma->0) =     -987.39121344
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2958
    SETDIJ:  cpu time      3.7223: real time      3.7241
     EDDAV:  cpu time     27.1613: real time     27.1786
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2596: real time     31.2788

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.1273417E+02  (-0.1255164E+03)
 number of electron     761.9999963 magnetization       0.0000000
 augmentation part       -6.9948462 magnetization       0.0992679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11540.16408576
  -exchange      EXHF   =      2056.96910346
  -V(xc)+E(xc)   XCENC  =      1533.27168094
  PAW double counting   =     64930.47532729   -64386.65934698
  entropy T*S    EENTRO =        -0.00544316
  eigenvalues    EBANDS =     -4609.26879955
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.14315148 eV

  energy without entropy =    -1000.13770833  energy(sigma->0) =    -1000.14042991
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2864: real time      0.3021
    SETDIJ:  cpu time      3.8127: real time      3.8144
     EDDAV:  cpu time     26.6920: real time     26.7098
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8712: real time     30.9063

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.7749682E+02  (-0.4213435E+03)
 number of electron     761.9999964 magnetization       0.0000001
 augmentation part       -0.4995622 magnetization       1.4144352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11584.94520248
  -exchange      EXHF   =      2067.25721212
  -V(xc)+E(xc)   XCENC  =      1534.31948293
  PAW double counting   =     65103.54288004   -64578.81610479
  entropy T*S    EENTRO =        -0.04159004
  eigenvalues    EBANDS =     -4634.19506353
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1077.63997348 eV

  energy without entropy =    -1077.59838345  energy(sigma->0) =    -1077.61917846
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2891: real time      0.3019
    SETDIJ:  cpu time      3.8056: real time      3.8073
     EDDAV:  cpu time     26.6956: real time     26.7144
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8712: real time     30.9044

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.3239883E+02  (-0.3449137E+03)
 number of electron     761.9999963 magnetization       0.0000000
 augmentation part       -6.2563501 magnetization       0.2569213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11581.63355382
  -exchange      EXHF   =      2040.02521801
  -V(xc)+E(xc)   XCENC  =      1532.21504260
  PAW double counting   =     64932.15300552   -64419.32413829
  entropy T*S    EENTRO =        -0.07054768
  eigenvalues    EBANDS =     -4563.84458494
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1045.24114632 eV

  energy without entropy =    -1045.17059865  energy(sigma->0) =    -1045.20587249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2860: real time      0.3030
    SETDIJ:  cpu time      3.7826: real time      3.7846
     EDDAV:  cpu time     27.3319: real time     27.3504
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4814: real time     31.5190

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7464134E+02  (-0.6099591E+02)
 number of electron     761.9999961 magnetization       0.0000000
 augmentation part      -11.5394125 magnetization       0.3094984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11543.10063354
  -exchange      EXHF   =      2053.80059045
  -V(xc)+E(xc)   XCENC  =      1532.06033293
  PAW double counting   =     64764.61955382   -64224.49620016
  entropy T*S    EENTRO =        -0.03959737
  eigenvalues    EBANDS =     -4568.68226189
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -970.59980350 eV

  energy without entropy =     -970.56020612  energy(sigma->0) =     -970.58000481
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2865: real time      0.3028
    SETDIJ:  cpu time      3.6906: real time      3.6920
     EDDAV:  cpu time     26.8111: real time     26.8302
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8688: real time     30.9056

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.1440305E+01  (-0.5444271E+02)
 number of electron     761.9999962 magnetization      -0.0000001
 augmentation part       -8.6720972 magnetization       0.6542727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11533.44317009
  -exchange      EXHF   =      2072.87690351
  -V(xc)+E(xc)   XCENC  =      1535.20552088
  PAW double counting   =     64690.48854321   -64131.11372209
  entropy T*S    EENTRO =        -0.08449440
  eigenvalues    EBANDS =     -4621.20810199
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -972.04010870 eV

  energy without entropy =     -971.95561430  energy(sigma->0) =     -971.99786150
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3027: real time      0.3028
    SETDIJ:  cpu time      3.7866: real time      3.7885
     EDDAV:  cpu time     27.6905: real time     27.7103
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8593: real time     31.8811

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.1911012E+02  (-0.1177744E+03)
 number of electron     761.9999963 magnetization       0.0000001
 augmentation part       -8.2551408 magnetization       0.7934880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11545.13285006
  -exchange      EXHF   =      2060.80284484
  -V(xc)+E(xc)   XCENC  =      1534.46440739
  PAW double counting   =     64571.29061287   -64017.12667551
  entropy T*S    EENTRO =        -0.02693695
  eigenvalues    EBANDS =     -4610.66004771
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.15023287 eV

  energy without entropy =     -991.12329592  energy(sigma->0) =     -991.13676439
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2888: real time      0.3028
    SETDIJ:  cpu time      3.7931: real time      3.7949
     EDDAV:  cpu time     26.5623: real time     26.5809
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7246: real time     30.7590

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) :-0.1477003E+02  (-0.1838514E+03)
 number of electron     761.9999962 magnetization      -0.0000001
 augmentation part       -8.0309671 magnetization       0.2768156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11505.00231452
  -exchange      EXHF   =      2051.25197343
  -V(xc)+E(xc)   XCENC  =      1532.09244352
  PAW double counting   =     64534.83488945   -63987.73702059
  entropy T*S    EENTRO =        -0.08430475
  eigenvalues    EBANDS =     -4646.51434461
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.92026582 eV

  energy without entropy =    -1005.83596106  energy(sigma->0) =    -1005.87811344
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2965: real time      0.2967
    SETDIJ:  cpu time      3.7143: real time      3.7161
     EDDAV:  cpu time     27.3654: real time     27.3837
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4561: real time     31.4764

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.1875977E+02  (-0.7484865E+02)
 number of electron     761.9999961 magnetization       0.0000000
 augmentation part      -11.8320104 magnetization       0.4017007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11497.34185944
  -exchange      EXHF   =      2052.99214599
  -V(xc)+E(xc)   XCENC  =      1531.78416171
  PAW double counting   =     64382.21211411   -63826.15259539
  entropy T*S    EENTRO =        -0.01155676
  eigenvalues    EBANDS =     -4645.88132291
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -987.16050043 eV

  energy without entropy =     -987.14894367  energy(sigma->0) =     -987.15472205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2846: real time      0.3018
    SETDIJ:  cpu time      3.6951: real time      3.6965
     EDDAV:  cpu time     27.0028: real time     27.0228
       DOS:  cpu time      0.0021: real time      0.0086
    CHARGE:  cpu time      0.0931: real time      0.0931
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.0788: real time     31.1239

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.9521049E+01  (-0.3844082E+02)
 number of electron     761.9999961 magnetization      -0.0000000
 augmentation part       -8.2477575 magnetization       0.9537682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11518.40137388
  -exchange      EXHF   =      2076.02011732
  -V(xc)+E(xc)   XCENC  =      1535.57907307
  PAW double counting   =     64281.31170342   -63711.06717718
  entropy T*S    EENTRO =        -0.05170521
  eigenvalues    EBANDS =     -4656.26850166
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -977.63945187 eV

  energy without entropy =     -977.58774665  energy(sigma->0) =     -977.61359926
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2949
    SETDIJ:  cpu time      3.7925: real time      3.7937
     EDDAV:  cpu time     26.7129: real time     26.7315
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8639: real time     30.9006

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.3469320E+02  (-0.2413278E+03)
 number of electron     761.9999961 magnetization       0.0000001
 augmentation part       -6.5593450 magnetization       1.3214107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11553.86824577
  -exchange      EXHF   =      2063.21352623
  -V(xc)+E(xc)   XCENC  =      1535.75639062
  PAW double counting   =     64380.34471745   -63827.21943534
  entropy T*S    EENTRO =        -0.03582904
  eigenvalues    EBANDS =     -4625.76218985
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.33265343 eV

  energy without entropy =    -1012.29682439  energy(sigma->0) =    -1012.31473891
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2890: real time      0.3036
    SETDIJ:  cpu time      3.7805: real time      3.7818
     EDDAV:  cpu time     26.3934: real time     26.4134
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5450: real time     30.5810

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) : 0.6676944E+00  (-0.2107859E+03)
 number of electron     761.9999961 magnetization      -0.0000000
 augmentation part      -10.7892728 magnetization       0.5388875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11527.06018234
  -exchange      EXHF   =      2049.15032809
  -V(xc)+E(xc)   XCENC  =      1533.83901619
  PAW double counting   =     64293.14968656   -63747.58244215
  entropy T*S    EENTRO =        -0.04494791
  eigenvalues    EBANDS =     -4628.35482969
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.66495899 eV

  energy without entropy =    -1011.62001108  energy(sigma->0) =    -1011.64248503
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2944
    SETDIJ:  cpu time      3.6954: real time      3.6974
     EDDAV:  cpu time     27.9123: real time     27.9323
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.9664: real time     32.0042

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.3292452E+02  (-0.2861071E+02)
 number of electron     761.9999961 magnetization       0.0000000
 augmentation part      -12.7186513 magnetization       0.0974697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11503.74673510
  -exchange      EXHF   =      2061.84504744
  -V(xc)+E(xc)   XCENC  =      1533.69613965
  PAW double counting   =     64192.70640433   -63627.38008309
  entropy T*S    EENTRO =        -0.00928271
  eigenvalues    EBANDS =     -4651.09034321
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -978.74044041 eV

  energy without entropy =     -978.73115770  energy(sigma->0) =     -978.73579905
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.3006: real time      0.3008
    SETDIJ:  cpu time      3.6935: real time      3.6957
     EDDAV:  cpu time     27.3968: real time     27.4161
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4696: real time     31.4912

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.6298451E+01  (-0.3286805E+02)
 number of electron     761.9999961 magnetization       0.0000000
 augmentation part       -5.0379975 magnetization       0.0193224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11520.03400503
  -exchange      EXHF   =      2075.80715521
  -V(xc)+E(xc)   XCENC  =      1536.28800798
  PAW double counting   =     64085.87966025   -63508.45516285
  entropy T*S    EENTRO =        -0.00668179
  eigenvalues    EBANDS =     -4669.75627794
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -985.03889189 eV

  energy without entropy =     -985.03221010  energy(sigma->0) =     -985.03555100
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2956
    SETDIJ:  cpu time      3.7445: real time      3.7459
     EDDAV:  cpu time     26.6404: real time     26.6603
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7477: real time     30.7831

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.2097121E+03  (-0.8085578E+03)
 number of electron     761.9999962 magnetization      -0.0000002
 augmentation part        3.0836216 magnetization       1.0896518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11615.65354132
  -exchange      EXHF   =      2057.03077017
  -V(xc)+E(xc)   XCENC  =      1533.93683082
  PAW double counting   =     64647.02065153   -64129.43074197
  entropy T*S    EENTRO =        -0.04474561
  eigenvalues    EBANDS =     -4702.84866150
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.75102561 eV

  energy without entropy =    -1194.70628000  energy(sigma->0) =    -1194.72865280
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2958
    SETDIJ:  cpu time      3.8142: real time      3.8162
     EDDAV:  cpu time     27.1548: real time     27.1737
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0774: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3295: real time     31.3661

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.8434982E+02  (-0.4889097E+03)
 number of electron     761.9999961 magnetization       0.0000002
 augmentation part       -5.5412762 magnetization       0.0576510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11593.66452684
  -exchange      EXHF   =      2024.85720262
  -V(xc)+E(xc)   XCENC  =      1528.37893614
  PAW double counting   =     64494.24278401   -63992.21363532
  entropy T*S    EENTRO =        -0.04691477
  eigenvalues    EBANDS =     -4587.19346196
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.40120385 eV

  energy without entropy =    -1110.35428908  energy(sigma->0) =    -1110.37774646
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2954
    SETDIJ:  cpu time      3.8491: real time      3.8509
     EDDAV:  cpu time     27.5171: real time     27.5363
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0930: real time      0.0930
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7422: real time     31.7782

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1011072E+03  (-0.1733120E+03)
 number of electron     761.9999960 magnetization      -0.0000001
 augmentation part      -12.7479678 magnetization      -0.1149946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11562.94641652
  -exchange      EXHF   =      2059.40892175
  -V(xc)+E(xc)   XCENC  =      1530.00735096
  PAW double counting   =     64506.94294783   -63975.50649036
  entropy T*S    EENTRO =        -0.05898867
  eigenvalues    EBANDS =     -4582.37971594
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.29397868 eV

  energy without entropy =    -1009.23499001  energy(sigma->0) =    -1009.26448435
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2853: real time      0.3035
    SETDIJ:  cpu time      3.7062: real time      3.7075
     EDDAV:  cpu time     27.9836: real time     28.0045
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0552: real time     32.0955

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) : 0.1179109E+01  (-0.6123711E+02)
 number of electron     761.9999960 magnetization       0.0000001
 augmentation part       -4.2948892 magnetization       0.0513010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11578.42399963
  -exchange      EXHF   =      2086.53736371
  -V(xc)+E(xc)   XCENC  =      1537.45815857
  PAW double counting   =     64338.45658990   -63775.75497245
  entropy T*S    EENTRO =        -0.02406454
  eigenvalues    EBANDS =     -4631.60235749
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.11486966 eV

  energy without entropy =    -1008.09080513  energy(sigma->0) =    -1008.10283739
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2968
    SETDIJ:  cpu time      3.7399: real time      3.7412
     EDDAV:  cpu time     26.7172: real time     26.7347
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8344: real time     30.8537

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.1550569E+03  (-0.8301464E+03)
 number of electron     761.9999960 magnetization      -0.0000002
 augmentation part        2.7459178 magnetization       0.0576768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11637.82653768
  -exchange      EXHF   =      2054.74644221
  -V(xc)+E(xc)   XCENC  =      1535.01815086
  PAW double counting   =     64892.05178454   -64388.56318143
  entropy T*S    EENTRO =        -0.06537017
  eigenvalues    EBANDS =     -4633.77146358
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1163.17176297 eV

  energy without entropy =    -1163.10639281  energy(sigma->0) =    -1163.13907789
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2875: real time      0.3027
    SETDIJ:  cpu time      3.8103: real time      3.8116
     EDDAV:  cpu time     27.0987: real time     27.1184
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0788: real time      0.0794
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2778: real time     31.3145

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.1415579E+03  (-0.2415237E+03)
 number of electron     761.9999961 magnetization       0.0000001
 augmentation part       -9.8539323 magnetization      -0.4573190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11559.46516346
  -exchange      EXHF   =      2013.17717548
  -V(xc)+E(xc)   XCENC  =      1526.18769490
  PAW double counting   =     64477.81749359   -63974.65199118
  entropy T*S    EENTRO =        -0.04788582
  eigenvalues    EBANDS =     -4519.86962158
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.61388581 eV

  energy without entropy =    -1021.56599998  energy(sigma->0) =    -1021.58994290
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2975: real time      0.2977
    SETDIJ:  cpu time      3.7944: real time      3.7962
     EDDAV:  cpu time     27.4834: real time     27.5022
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6555: real time     31.6763

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.3546016E+02  (-0.7033262E+02)
 number of electron     761.9999960 magnetization      -0.0000000
 augmentation part      -13.9373026 magnetization      -0.1163813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11514.92530282
  -exchange      EXHF   =      2060.23428710
  -V(xc)+E(xc)   XCENC  =      1529.77553878
  PAW double counting   =     64614.76936161   -64075.80209914
  entropy T*S    EENTRO =        -0.00857975
  eigenvalues    EBANDS =     -4615.43533934
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -986.15372129 eV

  energy without entropy =     -986.14514153  energy(sigma->0) =     -986.14943141
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2950
    SETDIJ:  cpu time      3.6932: real time      3.6946
     EDDAV:  cpu time     27.2502: real time     27.2707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0772: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3044: real time     31.3402

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.2073471E+01  (-0.3270732E+02)
 number of electron     761.9999960 magnetization       0.0000002
 augmentation part       -5.2403178 magnetization      -0.1475568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11543.71221489
  -exchange      EXHF   =      2088.94311656
  -V(xc)+E(xc)   XCENC  =      1537.60019843
  PAW double counting   =     64332.18415320   -63764.25316713
  entropy T*S    EENTRO =        -0.00027544
  eigenvalues    EBANDS =     -4654.22741502
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -988.22719201 eV

  energy without entropy =     -988.22691657  energy(sigma->0) =     -988.22705429
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2967
    SETDIJ:  cpu time      3.7308: real time      3.7327
     EDDAV:  cpu time     26.6739: real time     26.6925
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7670: real time     30.8038

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.2083029E+03  (-0.8367399E+03)
 number of electron     761.9999963 magnetization       0.0000002
 augmentation part        3.2134079 magnetization       0.8693471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11626.73035011
  -exchange      EXHF   =      2060.99556359
  -V(xc)+E(xc)   XCENC  =      1535.57843939
  PAW double counting   =     64685.49831637   -64174.18202881
  entropy T*S    EENTRO =        -0.07040799
  eigenvalues    EBANDS =     -4692.85807052
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1196.53012582 eV

  energy without entropy =    -1196.45971782  energy(sigma->0) =    -1196.49492182
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2991: real time      0.3031
    SETDIJ:  cpu time      3.8180: real time      3.8194
     EDDAV:  cpu time     27.1138: real time     27.1343
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3110: real time     31.3368

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.1198811E+03  (-0.4389082E+03)
 number of electron     761.9999963 magnetization      -0.0000001
 augmentation part       -1.9150246 magnetization      -0.0527683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11575.17928342
  -exchange      EXHF   =      2023.94164651
  -V(xc)+E(xc)   XCENC  =      1529.06217163
  PAW double counting   =     64382.88150490   -63883.45533544
  entropy T*S    EENTRO =        -0.06341734
  eigenvalues    EBANDS =     -4569.07470830
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1076.64900919 eV

  energy without entropy =    -1076.58559185  energy(sigma->0) =    -1076.61730052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2967: real time      0.2968
    SETDIJ:  cpu time      3.8266: real time      3.8284
     EDDAV:  cpu time     27.6091: real time     27.6292
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0772: real time      0.0777
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.8123: real time     31.8348

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.2636772E+02  (-0.3201000E+03)
 number of electron     761.9999962 magnetization       0.0000001
 augmentation part       -4.6070705 magnetization       0.0362122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11559.22247560
  -exchange      EXHF   =      2045.62664975
  -V(xc)+E(xc)   XCENC  =      1529.05413993
  PAW double counting   =     64457.71001978   -63942.55270636
  entropy T*S    EENTRO =        -0.05776171
  eigenvalues    EBANDS =     -4596.07756249
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1050.28128444 eV

  energy without entropy =    -1050.22352273  energy(sigma->0) =    -1050.25240359
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2981: real time      0.2982
    SETDIJ:  cpu time      3.8377: real time      3.8396
     EDDAV:  cpu time     27.0754: real time     27.0955
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2916: real time     31.3137

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.6515985E+02  (-0.4480928E+03)
 number of electron     761.9999962 magnetization      -0.0000000
 augmentation part       -0.4620552 magnetization      -0.0890962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11626.72094156
  -exchange      EXHF   =      2078.09622773
  -V(xc)+E(xc)   XCENC  =      1535.84251493
  PAW double counting   =     64456.13849628   -63931.50357670
  entropy T*S    EENTRO =        -0.00957554
  eigenvalues    EBANDS =     -4642.52269509
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.44113768 eV

  energy without entropy =    -1115.43156214  energy(sigma->0) =    -1115.43634991
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2900: real time      0.3011
    SETDIJ:  cpu time      3.8291: real time      3.8309
     EDDAV:  cpu time     26.6182: real time     26.6381
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8180: real time     30.8508

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.6730225E+02  (-0.8372856E+03)
 number of electron     761.9999963 magnetization       0.0000003
 augmentation part        5.5975842 magnetization       0.4562121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11677.32831095
  -exchange      EXHF   =      2063.84441222
  -V(xc)+E(xc)   XCENC  =      1537.15917849
  PAW double counting   =     65039.76522596   -64559.38886324
  entropy T*S    EENTRO =        -0.04711759
  eigenvalues    EBANDS =     -4601.98632890
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1182.74339173 eV

  energy without entropy =    -1182.69627415  energy(sigma->0) =    -1182.71983294
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.3017: real time      0.3019
    SETDIJ:  cpu time      3.8113: real time      3.8132
     EDDAV:  cpu time     27.1350: real time     27.1526
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3302: real time     31.3498

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.8254520E+02  (-0.5370648E+03)
 number of electron     761.9999962 magnetization      -0.0000002
 augmentation part       -3.7700890 magnetization      -0.4671957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11624.26862318
  -exchange      EXHF   =      2020.27069008
  -V(xc)+E(xc)   XCENC  =      1530.48527084
  PAW double counting   =     64786.14297808   -64317.09307947
  entropy T*S    EENTRO =        -0.02277160
  eigenvalues    EBANDS =     -4510.95107009
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1100.19819307 eV

  energy without entropy =    -1100.17542147  energy(sigma->0) =    -1100.18680727
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2834: real time      0.2964
    SETDIJ:  cpu time      3.7979: real time      3.7998
     EDDAV:  cpu time     27.4769: real time     27.4963
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6380: real time     31.6723

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.1040442E+03  (-0.1356895E+03)
 number of electron     761.9999962 magnetization       0.0000003
 augmentation part       -9.1805182 magnetization      -0.1651479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11550.01646705
  -exchange      EXHF   =      2049.10009714
  -V(xc)+E(xc)   XCENC  =      1529.93095655
  PAW double counting   =     64825.10542344   -64313.07621692
  entropy T*S    EENTRO =        -0.00019966
  eigenvalues    EBANDS =     -4552.43596098
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -996.15395522 eV

  energy without entropy =     -996.15375556  energy(sigma->0) =     -996.15385539
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2965
    SETDIJ:  cpu time      3.8315: real time      3.8333
     EDDAV:  cpu time     26.8056: real time     26.8245
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9962: real time     31.0340

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.1852325E+02  (-0.2104256E+03)
 number of electron     761.9999964 magnetization      -0.0000001
 augmentation part       -2.0870810 magnetization      -0.1413829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11566.58996165
  -exchange      EXHF   =      2077.84116660
  -V(xc)+E(xc)   XCENC  =      1535.06170656
  PAW double counting   =     64936.08159090   -64408.39668124
  entropy T*S    EENTRO =        -0.00016672
  eigenvalues    EBANDS =     -4603.91327173
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.67720501 eV

  energy without entropy =    -1014.67703829  energy(sigma->0) =    -1014.67712165
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2960
    SETDIJ:  cpu time      3.7968: real time      3.7986
     EDDAV:  cpu time     26.5424: real time     26.5607
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7154: real time     30.7357

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.1684249E+03  (-0.7996233E+03)
 number of electron     761.9999963 magnetization       0.0000003
 augmentation part        4.4517871 magnetization      -0.7549482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11636.48578051
  -exchange      EXHF   =      2056.98337037
  -V(xc)+E(xc)   XCENC  =      1535.86269959
  PAW double counting   =     65203.12654048   -64719.92156716
  entropy T*S    EENTRO =        -0.08230593
  eigenvalues    EBANDS =     -4637.82344880
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1183.10207969 eV

  energy without entropy =    -1183.01977376  energy(sigma->0) =    -1183.06092672
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.3253: real time      0.3403
    SETDIJ:  cpu time      3.8016: real time      3.8034
     EDDAV:  cpu time     27.1510: real time     27.1695
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3579: real time     31.3931

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.1445089E+03  (-0.3557447E+03)
 number of electron     761.9999962 magnetization      -0.0000001
 augmentation part       -5.9141550 magnetization      -0.1822110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11587.39788250
  -exchange      EXHF   =      2021.33024030
  -V(xc)+E(xc)   XCENC  =      1529.88727861
  PAW double counting   =     64872.29175234   -64391.19809010
  entropy T*S    EENTRO =        -0.00532445
  eigenvalues    EBANDS =     -4498.73958350
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1038.59319703 eV

  energy without entropy =    -1038.58787258  energy(sigma->0) =    -1038.59053480
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2972: real time      0.2974
    SETDIJ:  cpu time      3.7890: real time      3.7910
     EDDAV:  cpu time     27.0123: real time     27.0312
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1773: real time     31.1984

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4832178E+02  (-0.9965983E+02)
 number of electron     761.9999960 magnetization       0.0000001
 augmentation part      -11.0621623 magnetization       0.0303785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11530.22991385
  -exchange      EXHF   =      2048.87014219
  -V(xc)+E(xc)   XCENC  =      1529.84748358
  PAW double counting   =     64793.32745413   -64273.66625432
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -4573.65874173
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -990.27141776 eV

  energy without entropy =     -990.27141774  energy(sigma->0) =     -990.27141775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2869: real time      0.3029
    SETDIJ:  cpu time      3.7273: real time      3.7292
     EDDAV:  cpu time     26.8621: real time     26.8800
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9551: real time     30.9909

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1777547E+01  (-0.9982262E+02)
 number of electron     761.9999962 magnetization      -0.0000000
 augmentation part       -4.5194711 magnetization       0.1693678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11551.41155508
  -exchange      EXHF   =      2082.85237189
  -V(xc)+E(xc)   XCENC  =      1535.81550844
  PAW double counting   =     64704.54140021   -64159.18921247
  entropy T*S    EENTRO =        -0.01016217
  eigenvalues    EBANDS =     -4619.88572787
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.04896478 eV

  energy without entropy =     -992.03880260  energy(sigma->0) =     -992.04388369
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2855: real time      0.2963
    SETDIJ:  cpu time      3.7363: real time      3.7381
     EDDAV:  cpu time     26.6155: real time     26.6358
       DOS:  cpu time      0.0018: real time      0.0017
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7183: real time     30.7512

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1684756E+03  (-0.7388591E+03)
 number of electron     761.9999962 magnetization      -0.0000002
 augmentation part        2.1622068 magnetization       0.1430327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11614.09884311
  -exchange      EXHF   =      2058.60640175
  -V(xc)+E(xc)   XCENC  =      1535.67186748
  PAW double counting   =     65078.93333407   -64581.11573858
  entropy T*S    EENTRO =        -0.02729258
  eigenvalues    EBANDS =     -4653.73274820
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1160.52460692 eV

  energy without entropy =    -1160.49731433  energy(sigma->0) =    -1160.51096063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2895: real time      0.3009
    SETDIJ:  cpu time      3.8142: real time      3.8161
     EDDAV:  cpu time     26.9758: real time     26.9959
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     31.0810: real time     31.1145

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.1053995E+03  (-0.3518572E+03)
 number of electron     761.9999962 magnetization      -0.0000002
 augmentation part        2.1622068 magnetization       0.1430327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54278.87454573
  -Hartree energ DENC   =    -11564.09880790
  -exchange      EXHF   =      2024.43819638
  -V(xc)+E(xc)   XCENC  =      1529.50170157
  PAW double counting   =     64713.86528378   -64219.85994796
  entropy T*S    EENTRO =        -0.05777970
  eigenvalues    EBANDS =     -4554.15211846
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1055.12506002 eV

  energy without entropy =    -1055.06728032  energy(sigma->0) =    -1055.09617017
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -71.3469       2 -73.6235       3 -71.6782       4 -72.2179       5 -72.5899
       6 -72.3031       7 -72.6151       8 -72.0787       9 -71.7659      10 -66.8957
      11 -73.4149      12 -72.1114      13 -71.7590      14 -72.1637      15 -72.4896
      16 -72.4478      17 -56.4641      18 -72.7803      19 -72.0494      20 -72.7316
      21 -31.3214      22 -71.2252      23 -72.4678      24 -72.0350      25 -71.2584
      26 -71.8840      27 -75.8911      28 -72.4567      29 -73.8228      30 -72.8455
      31 -71.8376      32 -71.7667      33 -61.3517      34 -66.7893      35 -60.1641
      36 -60.4988      37 -61.1391      38 -62.0926      39 -60.5996      40 -67.3891
      41 -61.8045      42 -61.9874      43 -62.8261      44 -62.5457      45 -61.9239
      46 -64.4318      47 -60.7117      48 -62.4899      49 -62.4257      50 -62.5217
      51 -62.1674      52 -62.1946      53 -62.2702      54 -62.6008      55 -62.8150
      56 -62.8037      57 -62.1653      58 -61.2646      59 -61.2039      60 -63.2931
      61 -60.4508      62 -61.3279      63 -61.8525      64 -61.4633      65 -62.4153
      66 -61.4343      67 -62.2535      68 -66.1630      69 -62.3964      70 -60.4630
      71 -62.9803      72 -61.5770      73 -63.0534      74 -62.6443      75 -63.0064
      76 -62.2272      77 -63.5687      78 -61.1822      79 -64.8457      80 -64.1359
      81 -63.0791      82 -61.4834      83 -59.8452      84 -60.8184      85 -64.1030
      86 -62.6005      87 -62.1758      88 -62.0022      89 -62.1456      90 -61.7765
      91 -61.9926      92 -62.6082      93 -61.8976      94 -61.1514      95 -61.6912



 E-fermi :   8.9305     XC(G=0):  -9.3333     alpha+bet :-16.8580

 Fermi energy:         8.9741936176

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5603      1.00000
      2     -30.8497      1.00000
      3     -30.7076      1.00000
      4     -30.5494      1.00000
      5     -30.2300      1.00000
      6     -30.1388      1.00000
      7     -30.0911      1.00000
      8     -30.0892      1.00000
      9     -30.0336      1.00000
     10     -29.9861      1.00000
     11     -29.9537      1.00000
     12     -29.8966      1.00000
     13     -29.8499      1.00000
     14     -29.8088      1.00000
     15     -29.7820      1.00000
     16     -29.7500      1.00000
     17     -29.7164      1.00000
     18     -29.6096      1.00000
     19     -29.5795      1.00000
     20     -29.5617      1.00000
     21     -29.4620      1.00000
     22     -29.4094      1.00000
     23     -29.3641      1.00000
     24     -29.3487      1.00000
     25     -29.1657      1.00000
     26     -29.1175      1.00000
     27     -28.9626      1.00000
     28     -28.8988      1.00000
     29     -28.8016      1.00000
     30     -26.6183      1.00000
     31     -21.9649      1.00000
     32     -18.8304      1.00000
     33     -18.6921      1.00000
     34     -17.3402      1.00000
     35     -17.1586      1.00000
     36     -17.0566      1.00000
     37     -16.9595      1.00000
     38     -16.9053      1.00000
     39     -16.8302      1.00000
     40     -16.7133      1.00000
     41     -16.5908      1.00000
     42     -16.5329      1.00000
     43     -16.3955      1.00000
     44     -16.3365      1.00000
     45     -16.2643      1.00000
     46     -16.2023      1.00000
     47     -16.1852      1.00000
     48     -16.1382      1.00000
     49     -16.1033      1.00000
     50     -16.0887      1.00000
     51     -15.9995      1.00000
     52     -15.9177      1.00000
     53     -15.8721      1.00000
     54     -15.8243      1.00000
     55     -15.7199      1.00000
     56     -15.6915      1.00000
     57     -15.6704      1.00000
     58     -15.5730      1.00000
     59     -15.5469      1.00000
     60     -15.4622      1.00000
     61     -15.3708      1.00000
     62     -15.3385      1.00000
     63     -15.2467      1.00000
     64     -15.2091      1.00000
     65     -15.1566      1.00000
     66     -15.1143      1.00000
     67     -15.0738      1.00000
     68     -14.9955      1.00000
     69     -14.9141      1.00000
     70     -14.8184      1.00000
     71     -14.7361      1.00000
     72     -14.6395      1.00000
     73     -14.6166      1.00000
     74     -14.5300      1.00000
     75     -14.5013      1.00000
     76     -14.4317      1.00000
     77     -14.2511      1.00000
     78     -14.0654      1.00000
     79     -14.0390      1.00000
     80     -13.9745      1.00000
     81     -13.8995      1.00000
     82     -13.8415      1.00000
     83     -13.7519      1.00000
     84     -13.6652      1.00000
     85     -13.6407      1.00000
     86     -13.5755      1.00000
     87     -13.4658      1.00000
     88     -13.3779      1.00000
     89     -13.2483      1.00000
     90     -13.1790      1.00000
     91     -13.0889      1.00000
     92     -12.9460      1.00000
     93     -12.8920      1.00000
     94     -12.7647      1.00000
     95     -12.5872      1.00000
     96     -12.2899      1.00000
     97     -12.2652      1.00000
     98     -12.2118      1.00000
     99     -12.1504      1.00000
    100     -12.0277      1.00000
    101     -11.9377      1.00000
    102     -11.9320      1.00000
    103     -11.8669      1.00000
    104     -11.8500      1.00000
    105     -11.7430      1.00000
    106     -11.7146      1.00000
    107     -11.6522      1.00000
    108     -11.6106      1.00000
    109     -11.5780      1.00000
    110     -11.5484      1.00000
    111     -11.5198      1.00000
    112     -11.4870      1.00000
    113     -11.4578      1.00000
    114     -11.4390      1.00000
    115     -11.4245      1.00000
    116     -11.3860      1.00000
    117     -11.3500      1.00000
    118     -11.3153      1.00000
    119     -11.2685      1.00000
    120     -11.2337      1.00000
    121     -11.2172      1.00000
    122     -11.1689      1.00000
    123     -11.1339      1.00000
    124     -11.1253      1.00000
    125     -11.0568      1.00000
    126     -11.0427      1.00000
    127     -11.0274      1.00000
    128     -11.0147      1.00000
    129     -10.8988      1.00000
    130     -10.8827      1.00000
    131     -10.8473      1.00000
    132     -10.7880      1.00000
    133     -10.7102      1.00000
    134     -10.6995      1.00000
    135     -10.6253      1.00000
    136     -10.5960      1.00000
    137     -10.5043      1.00000
    138     -10.4315      1.00000
    139     -10.3636      1.00000
    140     -10.2343      1.00000
    141     -10.2143      1.00000
    142     -10.1157      1.00000
    143     -10.0375      1.00000
    144      -9.9824      1.00000
    145      -9.9149      1.00000
    146      -9.8821      1.00000
    147      -9.8088      1.00000
    148      -9.7918      1.00000
    149      -9.7027      1.00000
    150      -9.6660      1.00000
    151      -9.6123      1.00000
    152      -9.5225      1.00000
    153      -9.4412      1.00000
    154      -9.4226      1.00000
    155      -9.2965      1.00000
    156      -9.2573      1.00000
    157      -9.1942      1.00000
    158      -9.1790      1.00000
    159      -9.1232      1.00000
    160      -9.0137      1.00000
    161      -8.9928      1.00000
    162      -8.9348      1.00000
    163      -8.9311      1.00000
    164      -8.8969      1.00000
    165      -8.8102      1.00000
    166      -8.7442      1.00000
    167      -8.6758      1.00000
    168      -8.6654      1.00000
    169      -8.5663      1.00000
    170      -8.5502      1.00000
    171      -8.4553      1.00000
    172      -8.4110      1.00000
    173      -8.3261      1.00000
    174      -8.2335      1.00000
    175      -8.1711      1.00000
    176      -8.0636      1.00000
    177      -7.9577      1.00000
    178      -7.9090      1.00000
    179      -7.8341      1.00000
    180      -7.6635      1.00000
    181      -7.5169      1.00000
    182      -7.4609      1.00000
    183      -7.3318      1.00000
    184      -7.1274      1.00000
    185      -6.4221      1.00000
    186      -5.5433      1.00000
    187      -4.8269      1.00000
    188      -3.9356      1.00000
    189      -1.2700      1.00000
    190      -0.9992      1.00000
    191      -0.9390      1.00000
    192      -0.6782      1.00000
    193      -0.5847      1.00000
    194      -0.5667      1.00000
    195      -0.4387      1.00000
    196      -0.2758      1.00000
    197      -0.1994      1.00000
    198      -0.1540      1.00000
    199      -0.0985      1.00000
    200      -0.0367      1.00000
    201       0.0276      1.00000
    202       0.0709      1.00000
    203       0.1182      1.00000
    204       0.1840      1.00000
    205       0.3072      1.00000
    206       0.3524      1.00000
    207       0.3821      1.00000
    208       0.3956      1.00000
    209       0.4336      1.00000
    210       0.4623      1.00000
    211       0.5376      1.00000
    212       0.5588      1.00000
    213       0.5977      1.00000
    214       0.6214      1.00000
    215       0.6390      1.00000
    216       0.6585      1.00000
    217       0.6940      1.00000
    218       0.7214      1.00000
    219       0.7610      1.00000
    220       0.7663      1.00000
    221       0.8154      1.00000
    222       0.8729      1.00000
    223       0.8956      1.00000
    224       0.9307      1.00000
    225       0.9707      1.00000
    226       0.9894      1.00000
    227       1.0100      1.00000
    228       1.0346      1.00000
    229       1.0733      1.00000
    230       1.0933      1.00000
    231       1.1474      1.00000
    232       1.1796      1.00000
    233       1.1887      1.00000
    234       1.2095      1.00000
    235       1.2308      1.00000
    236       1.2679      1.00000
    237       1.2859      1.00000
    238       1.3278      1.00000
    239       1.3422      1.00000
    240       1.3796      1.00000
    241       1.4197      1.00000
    242       1.4586      1.00000
    243       1.4697      1.00000
    244       1.5146      1.00000
    245       1.5252      1.00000
    246       1.5675      1.00000
    247       1.5876      1.00000
    248       1.6103      1.00000
    249       1.6460      1.00000
    250       1.6665      1.00000
    251       1.7066      1.00000
    252       1.7086      1.00000
    253       1.7411      1.00000
    254       1.7721      1.00000
    255       1.8168      1.00000
    256       1.8230      1.00000
    257       1.8808      1.00000
    258       1.8929      1.00000
    259       1.9340      1.00000
    260       1.9512      1.00000
    261       2.0074      1.00000
    262       2.0150      1.00000
    263       2.0314      1.00000
    264       2.0586      1.00000
    265       2.0880      1.00000
    266       2.1073      1.00000
    267       2.1554      1.00000
    268       2.1680      1.00000
    269       2.1994      1.00000
    270       2.2479      1.00000
    271       2.2895      1.00000
    272       2.3126      1.00000
    273       2.3306      1.00000
    274       2.3523      1.00000
    275       2.3727      1.00000
    276       2.3915      1.00000
    277       2.4214      1.00000
    278       2.4593      1.00000
    279       2.4929      1.00000
    280       2.5021      1.00000
    281       2.5346      1.00000
    282       2.5605      1.00000
    283       2.5896      1.00000
    284       2.6373      1.00000
    285       2.6396      1.00000
    286       2.6748      1.00000
    287       2.7021      1.00000
    288       2.7362      1.00000
    289       2.7420      1.00000
    290       2.7583      1.00000
    291       2.8221      1.00000
    292       2.8468      1.00000
    293       2.8491      1.00000
    294       2.8986      1.00000
    295       2.9108      1.00000
    296       2.9611      1.00000
    297       2.9971      1.00000
    298       3.0103      1.00000
    299       3.0434      1.00000
    300       3.0873      1.00000
    301       3.1051      1.00000
    302       3.1163      1.00000
    303       3.1396      1.00000
    304       3.1605      1.00000
    305       3.2048      1.00000
    306       3.2504      1.00000
    307       3.2731      1.00000
    308       3.2981      1.00000
    309       3.3133      1.00000
    310       3.3388      1.00000
    311       3.3502      1.00000
    312       3.3778      1.00000
    313       3.3949      1.00000
    314       3.4109      1.00000
    315       3.4591      1.00000
    316       3.4740      1.00000
    317       3.4989      1.00000
    318       3.5549      1.00000
    319       3.5751      1.00000
    320       3.5924      1.00000
    321       3.6133      1.00000
    322       3.6285      1.00000
    323       3.6583      1.00000
    324       3.6738      1.00000
    325       3.7360      1.00000
    326       3.7517      1.00000
    327       3.8130      1.00000
    328       3.8198      1.00000
    329       3.8302      1.00000
    330       3.8962      1.00000
    331       3.9177      1.00000
    332       3.9667      1.00000
    333       4.0000      1.00000
    334       4.0287      1.00000
    335       4.0571      1.00000
    336       4.1157      1.00000
    337       4.1579      1.00000
    338       4.2089      1.00000
    339       4.2394      1.00000
    340       4.2566      1.00000
    341       4.2972      1.00000
    342       4.2990      1.00000
    343       4.3315      1.00000
    344       4.3843      1.00000
    345       4.3980      1.00000
    346       4.4251      1.00000
    347       4.4347      1.00000
    348       4.4966      1.00000
    349       4.5520      1.00000
    350       4.5906      1.00000
    351       4.6238      1.00000
    352       4.6459      1.00000
    353       4.6654      1.00000
    354       4.7598      1.00000
    355       4.7997      1.00000
    356       4.8220      1.00000
    357       4.8521      1.00000
    358       4.8824      1.00000
    359       4.9446      1.00000
    360       4.9909      1.00000
    361       5.0193      1.00000
    362       5.0600      1.00000
    363       5.1009      1.00000
    364       5.1475      1.00000
    365       5.1809      1.00000
    366       5.2673      1.00000
    367       5.2872      1.00000
    368       5.3422      1.00000
    369       5.3991      1.00000
    370       5.4478      1.00000
    371       5.5478      1.00000
    372       5.6504      1.00000
    373       5.8727      1.00000
    374       6.0537      1.00000
    375       6.2365      1.00000
    376       6.4288      1.00000
    377       6.5240      1.00000
    378       8.3938      1.00000
    379       8.8913      0.99044
    380       8.9338      0.87313
    381       8.9391      0.83936
    382       8.9933      0.29491
    383       9.0756      0.00206
    384       9.1062      0.00009
    385       9.1402      0.00000
    386       9.2105      0.00000
    387       9.2843      0.00000
    388       9.3684      0.00000
    389       9.4599      0.00000
    390       9.4942      0.00000
    391       9.5147      0.00000
    392       9.5317      0.00000
    393       9.5613      0.00000
    394       9.6116      0.00000
    395       9.6341      0.00000
    396       9.6508      0.00000
    397       9.6604      0.00000
    398       9.6798      0.00000
    399       9.6864      0.00000
    400       9.7162      0.00000
    401       9.7301      0.00000
    402       9.7465      0.00000
    403       9.7872      0.00000
    404       9.7985      0.00000
    405       9.8149      0.00000
    406       9.8548      0.00000
    407       9.8625      0.00000
    408       9.8770      0.00000
    409       9.8853      0.00000
    410       9.9149      0.00000
    411       9.9289      0.00000
    412       9.9499      0.00000
    413       9.9666      0.00000
    414      10.0131      0.00000
    415      10.0371      0.00000
    416      10.0452      0.00000
    417      10.0598      0.00000
    418      10.0923      0.00000
    419      10.0954      0.00000
    420      10.1381      0.00000
    421      10.1528      0.00000
    422      10.1717      0.00000
    423      10.1832      0.00000
    424      10.2120      0.00000
    425      10.2291      0.00000
    426      10.2548      0.00000
    427      10.2680      0.00000
    428      10.2735      0.00000
    429      10.2975      0.00000
    430      10.3181      0.00000
    431      10.3287      0.00000
    432      10.3414      0.00000
    433      10.3731      0.00000
    434      10.3845      0.00000
    435      10.4176      0.00000
    436      10.4524      0.00000
    437      10.4585      0.00000
    438      10.4936      0.00000
    439      10.5127      0.00000
    440      10.5330      0.00000
    441      10.5545      0.00000
    442      10.5663      0.00000
    443      10.6224      0.00000
    444      10.6393      0.00000
    445      10.7814      0.00000
    446      10.8125      0.00000
    447      10.9039      0.00000
    448      10.9905      0.00000
    449      11.0529      0.00000
    450      11.3502      0.00000
    451      11.3702      0.00000
    452      11.5414      0.00000
    453      11.9256      0.00000
    454      12.0692      0.00000
    455      12.2017      0.00000
    456      12.5244      0.00000
    457      12.6084      0.00000
    458      12.9157      0.00000
    459      13.2040      0.00000
    460      13.9003      0.00000
    461      14.2066      0.00000
    462      14.6806      0.00000
    463      14.7234      0.00000
    464      16.1174      0.00000
 Fermi energy:         8.9304879232

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5754      1.00000
      2     -30.8963      1.00000
      3     -30.7395      1.00000
      4     -30.5583      1.00000
      5     -30.2227      1.00000
      6     -30.1427      1.00000
      7     -30.0824      1.00000
      8     -30.0743      1.00000
      9     -30.0226      1.00000
     10     -29.9934      1.00000
     11     -29.9672      1.00000
     12     -29.8904      1.00000
     13     -29.8658      1.00000
     14     -29.8265      1.00000
     15     -29.7671      1.00000
     16     -29.7338      1.00000
     17     -29.7174      1.00000
     18     -29.6256      1.00000
     19     -29.5603      1.00000
     20     -29.5450      1.00000
     21     -29.4614      1.00000
     22     -29.4119      1.00000
     23     -29.3639      1.00000
     24     -29.3374      1.00000
     25     -29.1572      1.00000
     26     -29.1032      1.00000
     27     -28.9597      1.00000
     28     -28.8878      1.00000
     29     -28.7915      1.00000
     30     -26.5485      1.00000
     31     -21.9051      1.00000
     32     -18.8469      1.00000
     33     -18.6967      1.00000
     34     -17.3254      1.00000
     35     -17.1735      1.00000
     36     -17.0641      1.00000
     37     -16.9623      1.00000
     38     -16.9206      1.00000
     39     -16.8364      1.00000
     40     -16.6988      1.00000
     41     -16.5855      1.00000
     42     -16.5277      1.00000
     43     -16.4071      1.00000
     44     -16.3372      1.00000
     45     -16.2797      1.00000
     46     -16.2119      1.00000
     47     -16.1983      1.00000
     48     -16.1410      1.00000
     49     -16.1049      1.00000
     50     -16.0725      1.00000
     51     -15.9484      1.00000
     52     -15.9152      1.00000
     53     -15.8719      1.00000
     54     -15.7558      1.00000
     55     -15.7164      1.00000
     56     -15.6913      1.00000
     57     -15.6616      1.00000
     58     -15.5387      1.00000
     59     -15.5114      1.00000
     60     -15.4594      1.00000
     61     -15.3659      1.00000
     62     -15.3047      1.00000
     63     -15.2517      1.00000
     64     -15.1856      1.00000
     65     -15.1630      1.00000
     66     -15.1037      1.00000
     67     -15.0462      1.00000
     68     -14.9472      1.00000
     69     -14.8760      1.00000
     70     -14.7784      1.00000
     71     -14.7088      1.00000
     72     -14.6590      1.00000
     73     -14.6264      1.00000
     74     -14.5441      1.00000
     75     -14.4889      1.00000
     76     -14.4392      1.00000
     77     -14.2698      1.00000
     78     -14.0777      1.00000
     79     -14.0461      1.00000
     80     -14.0033      1.00000
     81     -13.8960      1.00000
     82     -13.8593      1.00000
     83     -13.7709      1.00000
     84     -13.6925      1.00000
     85     -13.6183      1.00000
     86     -13.5700      1.00000
     87     -13.4827      1.00000
     88     -13.3972      1.00000
     89     -13.2448      1.00000
     90     -13.1939      1.00000
     91     -13.1077      1.00000
     92     -12.9600      1.00000
     93     -12.8994      1.00000
     94     -12.7740      1.00000
     95     -12.5873      1.00000
     96     -12.3098      1.00000
     97     -12.2872      1.00000
     98     -12.2268      1.00000
     99     -12.1563      1.00000
    100     -12.0441      1.00000
    101     -11.9539      1.00000
    102     -11.9279      1.00000
    103     -11.8793      1.00000
    104     -11.8672      1.00000
    105     -11.7542      1.00000
    106     -11.7164      1.00000
    107     -11.6554      1.00000
    108     -11.6160      1.00000
    109     -11.5783      1.00000
    110     -11.5598      1.00000
    111     -11.5250      1.00000
    112     -11.4922      1.00000
    113     -11.4597      1.00000
    114     -11.4436      1.00000
    115     -11.4293      1.00000
    116     -11.3878      1.00000
    117     -11.3553      1.00000
    118     -11.3180      1.00000
    119     -11.2745      1.00000
    120     -11.2266      1.00000
    121     -11.2244      1.00000
    122     -11.1684      1.00000
    123     -11.1366      1.00000
    124     -11.1247      1.00000
    125     -11.0604      1.00000
    126     -11.0460      1.00000
    127     -11.0275      1.00000
    128     -11.0152      1.00000
    129     -10.9026      1.00000
    130     -10.8817      1.00000
    131     -10.8474      1.00000
    132     -10.7854      1.00000
    133     -10.7048      1.00000
    134     -10.7021      1.00000
    135     -10.6281      1.00000
    136     -10.6020      1.00000
    137     -10.5071      1.00000
    138     -10.4247      1.00000
    139     -10.3669      1.00000
    140     -10.2445      1.00000
    141     -10.2112      1.00000
    142     -10.1201      1.00000
    143     -10.0368      1.00000
    144      -9.9844      1.00000
    145      -9.9304      1.00000
    146      -9.8856      1.00000
    147      -9.8175      1.00000
    148      -9.7935      1.00000
    149      -9.7115      1.00000
    150      -9.6715      1.00000
    151      -9.6248      1.00000
    152      -9.5275      1.00000
    153      -9.4531      1.00000
    154      -9.4245      1.00000
    155      -9.3073      1.00000
    156      -9.2636      1.00000
    157      -9.1964      1.00000
    158      -9.1717      1.00000
    159      -9.1271      1.00000
    160      -9.0177      1.00000
    161      -8.9988      1.00000
    162      -8.9397      1.00000
    163      -8.9323      1.00000
    164      -8.8948      1.00000
    165      -8.8141      1.00000
    166      -8.7474      1.00000
    167      -8.6844      1.00000
    168      -8.6686      1.00000
    169      -8.5716      1.00000
    170      -8.5582      1.00000
    171      -8.4572      1.00000
    172      -8.4231      1.00000
    173      -8.3302      1.00000
    174      -8.2450      1.00000
    175      -8.1700      1.00000
    176      -8.0515      1.00000
    177      -7.9565      1.00000
    178      -7.9066      1.00000
    179      -7.8328      1.00000
    180      -7.6603      1.00000
    181      -7.5052      1.00000
    182      -7.4550      1.00000
    183      -7.3343      1.00000
    184      -7.1065      1.00000
    185      -6.4889      1.00000
    186      -5.4859      1.00000
    187      -4.7641      1.00000
    188      -3.9685      1.00000
    189      -1.6055      1.00000
    190      -1.1669      1.00000
    191      -0.9796      1.00000
    192      -0.6705      1.00000
    193      -0.5419      1.00000
    194      -0.4376      1.00000
    195      -0.3243      1.00000
    196      -0.2576      1.00000
    197      -0.1543      1.00000
    198      -0.0626      1.00000
    199      -0.0129      1.00000
    200       0.0013      1.00000
    201       0.0457      1.00000
    202       0.1463      1.00000
    203       0.1565      1.00000
    204       0.1946      1.00000
    205       0.3398      1.00000
    206       0.3742      1.00000
    207       0.4115      1.00000
    208       0.4230      1.00000
    209       0.4420      1.00000
    210       0.5061      1.00000
    211       0.5466      1.00000
    212       0.5882      1.00000
    213       0.5983      1.00000
    214       0.6433      1.00000
    215       0.6549      1.00000
    216       0.6645      1.00000
    217       0.7138      1.00000
    218       0.7547      1.00000
    219       0.7647      1.00000
    220       0.8064      1.00000
    221       0.8438      1.00000
    222       0.8745      1.00000
    223       0.8872      1.00000
    224       0.9303      1.00000
    225       0.9510      1.00000
    226       0.9814      1.00000
    227       1.0328      1.00000
    228       1.0507      1.00000
    229       1.0724      1.00000
    230       1.1182      1.00000
    231       1.1477      1.00000
    232       1.1729      1.00000
    233       1.1949      1.00000
    234       1.2103      1.00000
    235       1.2493      1.00000
    236       1.2681      1.00000
    237       1.2757      1.00000
    238       1.3321      1.00000
    239       1.3685      1.00000
    240       1.3902      1.00000
    241       1.4235      1.00000
    242       1.4602      1.00000
    243       1.4882      1.00000
    244       1.5194      1.00000
    245       1.5459      1.00000
    246       1.5969      1.00000
    247       1.6054      1.00000
    248       1.6128      1.00000
    249       1.6496      1.00000
    250       1.6768      1.00000
    251       1.6897      1.00000
    252       1.7234      1.00000
    253       1.7665      1.00000
    254       1.7918      1.00000
    255       1.8292      1.00000
    256       1.8390      1.00000
    257       1.8712      1.00000
    258       1.9353      1.00000
    259       1.9391      1.00000
    260       1.9522      1.00000
    261       1.9701      1.00000
    262       2.0078      1.00000
    263       2.0441      1.00000
    264       2.0667      1.00000
    265       2.0879      1.00000
    266       2.1079      1.00000
    267       2.1453      1.00000
    268       2.1553      1.00000
    269       2.1742      1.00000
    270       2.2465      1.00000
    271       2.2947      1.00000
    272       2.3330      1.00000
    273       2.3374      1.00000
    274       2.3531      1.00000
    275       2.3744      1.00000
    276       2.4101      1.00000
    277       2.4274      1.00000
    278       2.4389      1.00000
    279       2.4958      1.00000
    280       2.5259      1.00000
    281       2.5384      1.00000
    282       2.5778      1.00000
    283       2.5802      1.00000
    284       2.6393      1.00000
    285       2.6583      1.00000
    286       2.6791      1.00000
    287       2.7149      1.00000
    288       2.7389      1.00000
    289       2.7547      1.00000
    290       2.7723      1.00000
    291       2.8015      1.00000
    292       2.8496      1.00000
    293       2.8653      1.00000
    294       2.8937      1.00000
    295       2.9143      1.00000
    296       2.9441      1.00000
    297       2.9660      1.00000
    298       2.9858      1.00000
    299       3.0481      1.00000
    300       3.0755      1.00000
    301       3.0886      1.00000
    302       3.1343      1.00000
    303       3.1565      1.00000
    304       3.1710      1.00000
    305       3.1899      1.00000
    306       3.2152      1.00000
    307       3.2486      1.00000
    308       3.2734      1.00000
    309       3.3111      1.00000
    310       3.3280      1.00000
    311       3.3485      1.00000
    312       3.3858      1.00000
    313       3.3980      1.00000
    314       3.4426      1.00000
    315       3.4634      1.00000
    316       3.4964      1.00000
    317       3.5155      1.00000
    318       3.5536      1.00000
    319       3.5696      1.00000
    320       3.5767      1.00000
    321       3.5999      1.00000
    322       3.6211      1.00000
    323       3.6641      1.00000
    324       3.6946      1.00000
    325       3.7414      1.00000
    326       3.7723      1.00000
    327       3.7819      1.00000
    328       3.8352      1.00000
    329       3.8592      1.00000
    330       3.8832      1.00000
    331       3.9142      1.00000
    332       3.9599      1.00000
    333       3.9743      1.00000
    334       4.0085      1.00000
    335       4.0759      1.00000
    336       4.1210      1.00000
    337       4.1612      1.00000
    338       4.1743      1.00000
    339       4.2119      1.00000
    340       4.2543      1.00000
    341       4.2810      1.00000
    342       4.3090      1.00000
    343       4.3438      1.00000
    344       4.3832      1.00000
    345       4.3998      1.00000
    346       4.4441      1.00000
    347       4.4746      1.00000
    348       4.5803      1.00000
    349       4.6201      1.00000
    350       4.6296      1.00000
    351       4.6406      1.00000
    352       4.6924      1.00000
    353       4.7001      1.00000
    354       4.7596      1.00000
    355       4.8160      1.00000
    356       4.8393      1.00000
    357       4.8710      1.00000
    358       4.9318      1.00000
    359       4.9556      1.00000
    360       5.0115      1.00000
    361       5.0276      1.00000
    362       5.0532      1.00000
    363       5.0611      1.00000
    364       5.1126      1.00000
    365       5.1735      1.00000
    366       5.2818      1.00000
    367       5.3237      1.00000
    368       5.3570      1.00000
    369       5.4303      1.00000
    370       5.4920      1.00000
    371       5.5805      1.00000
    372       5.6696      1.00000
    373       5.7716      1.00000
    374       6.1031      1.00000
    375       6.3647      1.00000
    376       6.6876      1.00000
    377       6.8350      1.00000
    378       8.5004      1.00000
    379       8.7579      1.00000
    380       8.8449      0.99226
    381       8.9121      0.69840
    382       8.9527      0.26470
    383       8.9974      0.02920
    384       9.0093      0.01292
    385       9.0296      0.00252
    386       9.0910      0.00000
    387       9.1482      0.00000
    388       9.1839      0.00000
    389       9.2578      0.00000
    390       9.3004      0.00000
    391       9.3048      0.00000
    392       9.3835      0.00000
    393       9.4299      0.00000
    394       9.4330      0.00000
    395       9.4601      0.00000
    396       9.5224      0.00000
    397       9.5464      0.00000
    398       9.6077      0.00000
    399       9.6138      0.00000
    400       9.6230      0.00000
    401       9.6596      0.00000
    402       9.6964      0.00000
    403       9.7078      0.00000
    404       9.7558      0.00000
    405       9.7643      0.00000
    406       9.7730      0.00000
    407       9.7900      0.00000
    408       9.8120      0.00000
    409       9.8216      0.00000
    410       9.8491      0.00000
    411       9.8558      0.00000
    412       9.8671      0.00000
    413       9.8772      0.00000
    414       9.9114      0.00000
    415       9.9334      0.00000
    416       9.9488      0.00000
    417       9.9614      0.00000
    418       9.9871      0.00000
    419      10.0233      0.00000
    420      10.0266      0.00000
    421      10.0320      0.00000
    422      10.0663      0.00000
    423      10.0842      0.00000
    424      10.0918      0.00000
    425      10.1123      0.00000
    426      10.1260      0.00000
    427      10.1458      0.00000
    428      10.1547      0.00000
    429      10.2026      0.00000
    430      10.2132      0.00000
    431      10.2573      0.00000
    432      10.2869      0.00000
    433      10.3169      0.00000
    434      10.3270      0.00000
    435      10.3642      0.00000
    436      10.4061      0.00000
    437      10.4566      0.00000
    438      10.4733      0.00000
    439      10.4950      0.00000
    440      10.5025      0.00000
    441      10.5176      0.00000
    442      10.5690      0.00000
    443      10.6165      0.00000
    444      10.6367      0.00000
    445      10.7099      0.00000
    446      10.7652      0.00000
    447      10.8149      0.00000
    448      10.8495      0.00000
    449      11.0080      0.00000
    450      11.0496      0.00000
    451      11.2662      0.00000
    452      11.3259      0.00000
    453      11.3990      0.00000
    454      11.5872      0.00000
    455      11.9284      0.00000
    456      12.1040      0.00000
    457      12.4757      0.00000
    458      12.6368      0.00000
    459      12.7684      0.00000
    460      12.9478      0.00000
    461      13.7175      0.00000
    462      14.2294      0.00000
    463      14.5471      0.00000
    464      15.3810      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.426 -15.929   0.019  -0.027  -0.082  -0.007   0.015   0.055
-15.929   7.753  -0.012   0.014   0.039   0.008  -0.011  -0.031
  0.019  -0.012  10.193   0.034   0.003  -5.218  -0.031  -0.001
 -0.027   0.014   0.034  10.201  -0.014  -0.031  -5.223   0.013
 -0.082   0.039   0.003  -0.014  10.198  -0.001   0.013  -5.221
 -0.007   0.008  -5.218  -0.031  -0.001  14.119   0.025  -0.001
  0.015  -0.011  -0.031  -5.223   0.013   0.025  14.124  -0.011
  0.055  -0.031  -0.001   0.013  -5.221  -0.001  -0.011  14.120
  0.001  -0.001  -0.025  -0.000   0.007   0.012   0.000  -0.002
  0.019  -0.008  -0.009   0.006  -0.000   0.003  -0.001   0.000
  0.002  -0.001  -0.003  -0.008   0.013   0.000   0.003  -0.007
 -0.008   0.003  -0.000  -0.026  -0.009   0.000   0.012   0.003
  0.001  -0.001  -0.004   0.000  -0.023   0.000  -0.000   0.012
 -0.001   0.002   0.048   0.001  -0.013  -0.026  -0.001   0.004
 -0.040   0.016   0.017  -0.012   0.001  -0.007   0.002  -0.001
 -0.003   0.001   0.005   0.016  -0.025  -0.001  -0.007   0.014
  0.016  -0.007   0.001   0.050   0.017  -0.001  -0.027  -0.007
 -0.002   0.002   0.008  -0.000   0.045  -0.001   0.000  -0.025
 -0.001   0.000   0.012   0.002  -0.004  -0.002  -0.002   0.003
 -0.022   0.009  -0.001   0.000  -0.000  -0.002   0.002   0.007
 -0.003   0.001   0.006  -0.000   0.001  -0.000   0.010  -0.001
 -0.001  -0.000   0.004  -0.014   0.001  -0.008   0.002   0.002
 -0.007   0.004   0.001   0.001   0.005  -0.001  -0.006  -0.000
  0.001  -0.001   0.006  -0.001  -0.001  -0.012   0.003  -0.005
  0.005  -0.002  -0.002   0.000  -0.013  -0.002  -0.001   0.006
 -0.000   0.000   0.012   0.002  -0.004  -0.002  -0.002   0.003
 -0.022   0.009  -0.001   0.000  -0.000  -0.002   0.002   0.007
 -0.003   0.001   0.006  -0.000   0.001  -0.000   0.010  -0.001
 -0.001  -0.000   0.004  -0.013   0.002  -0.008   0.002   0.002
 -0.006   0.004   0.001   0.000   0.005  -0.001  -0.006  -0.000
  0.001  -0.001   0.006  -0.001  -0.001  -0.011   0.003  -0.005
  0.005  -0.002  -0.002   0.000  -0.013  -0.002  -0.001   0.006
 pseudopotential strength for first ion, spin component:           2
 21.397 -15.904   0.019  -0.027  -0.082  -0.007   0.015   0.054
-15.904   7.734  -0.012   0.014   0.039   0.008  -0.010  -0.031
  0.019  -0.012  10.164   0.035   0.005  -5.198  -0.031  -0.002
 -0.027   0.014   0.035  10.186  -0.008  -0.031  -5.210   0.010
 -0.082   0.039   0.005  -0.008  10.179  -0.002   0.010  -5.205
 -0.007   0.008  -5.198  -0.031  -0.002  14.109   0.026  -0.000
  0.015  -0.010  -0.031  -5.210   0.010   0.026  14.114  -0.010
  0.054  -0.031  -0.002   0.010  -5.205  -0.000  -0.010  14.110
  0.002  -0.001  -0.025  -0.000   0.007   0.012  -0.000  -0.002
  0.020  -0.008  -0.009   0.006  -0.000   0.003  -0.001  -0.000
  0.005  -0.002  -0.003  -0.008   0.013   0.000   0.003  -0.007
 -0.005   0.002  -0.000  -0.026  -0.009  -0.000   0.012   0.003
  0.003  -0.002  -0.004   0.000  -0.023  -0.000  -0.000   0.012
 -0.003   0.003   0.048   0.001  -0.014  -0.026  -0.001   0.004
 -0.041   0.017   0.018  -0.012   0.001  -0.007   0.002  -0.001
 -0.009   0.004   0.005   0.015  -0.025  -0.001  -0.007   0.014
  0.011  -0.004   0.001   0.050   0.017  -0.001  -0.027  -0.007
 -0.006   0.004   0.007  -0.001   0.045  -0.001   0.000  -0.025
 -0.001   0.000   0.005   0.001  -0.003   0.005  -0.000   0.003
 -0.023   0.009  -0.002  -0.000  -0.002  -0.002   0.002   0.009
 -0.002   0.001   0.002  -0.004   0.000   0.005   0.014  -0.001
 -0.001  -0.000   0.002  -0.021   0.003  -0.007   0.010   0.001
 -0.006   0.004   0.000  -0.003   0.005  -0.001  -0.001   0.000
  0.001  -0.001   0.004  -0.001  -0.005  -0.010   0.003  -0.000
  0.004  -0.002  -0.002  -0.001  -0.012  -0.003   0.001   0.006
 -0.001   0.000   0.005   0.001  -0.003   0.005  -0.000   0.003
 -0.023   0.009  -0.002  -0.000  -0.002  -0.002   0.002   0.009
 -0.002   0.001   0.001  -0.004   0.000   0.005   0.013  -0.001
 -0.001  -0.000   0.002  -0.021   0.003  -0.006   0.010   0.001
 -0.006   0.003   0.000  -0.003   0.005  -0.001  -0.001   0.000
  0.001  -0.001   0.004  -0.001  -0.004  -0.010   0.003  -0.000
  0.004  -0.002  -0.002  -0.001  -0.012  -0.003   0.001   0.006
 total augmentation occupancy for first ion, spin component:           1
  1.919  -0.274   0.004  -0.004  -0.011   0.001  -0.001  -0.002  -0.001  -0.007   0.001   0.003  -0.003  -0.001   0.004   0.001
 -0.274   0.910   0.039  -0.037  -0.075  -0.006   0.006   0.020   0.015   0.210   0.034  -0.071   0.038   0.002   0.042   0.007
  0.004   0.039   2.051  -0.000  -0.001  -0.077  -0.003   0.000  -0.033  -0.025  -0.013  -0.051  -0.030   0.002   0.000  -0.001
 -0.004  -0.037  -0.000   2.051  -0.000  -0.003  -0.077   0.002  -0.054   0.010  -0.016  -0.049   0.002  -0.001   0.000  -0.000
 -0.011  -0.075  -0.001  -0.000   2.056  -0.000   0.002  -0.080   0.008  -0.051  -0.000  -0.013  -0.020  -0.001  -0.001  -0.000
  0.001  -0.006  -0.077  -0.003  -0.000   0.019   0.004  -0.000   0.019   0.008   0.003   0.036   0.006   0.003   0.001   0.000
 -0.001   0.006  -0.003  -0.077   0.002   0.004   0.021  -0.001   0.037  -0.001   0.002   0.030  -0.001   0.008  -0.000  -0.000
 -0.002   0.020   0.000   0.002  -0.080  -0.000  -0.001   0.020  -0.002   0.036   0.005   0.002   0.004  -0.000   0.007   0.001
 -0.001   0.015  -0.033  -0.054   0.008   0.019   0.037  -0.002   0.877  -0.026  -0.002   0.191  -0.067   0.181  -0.004  -0.001
 -0.007   0.210  -0.025   0.010  -0.051   0.008  -0.001   0.036  -0.026   0.909   0.084   0.003  -0.023  -0.004   0.188   0.019
  0.001   0.034  -0.013  -0.016  -0.000   0.003   0.002   0.005  -0.002   0.084   0.356   0.006  -0.000  -0.001   0.019   0.068
  0.003  -0.071  -0.051  -0.049  -0.013   0.036   0.030   0.002   0.191   0.003   0.006   0.957  -0.038   0.039  -0.001  -0.000
 -0.003   0.038  -0.030   0.002  -0.020   0.006  -0.001   0.004  -0.067  -0.023  -0.000  -0.038   0.338  -0.015  -0.007  -0.001
 -0.001   0.002   0.002  -0.001  -0.001   0.003   0.008  -0.000   0.181  -0.004  -0.001   0.039  -0.015   0.040  -0.001  -0.000
  0.004   0.042   0.000   0.000  -0.001   0.001  -0.000   0.007  -0.004   0.188   0.019  -0.001  -0.007  -0.001   0.041   0.005
  0.001   0.007  -0.001  -0.000  -0.000   0.000  -0.000   0.001  -0.001   0.019   0.068  -0.000  -0.001  -0.000   0.005   0.013
 -0.002  -0.013  -0.000   0.002   0.001   0.007   0.006  -0.000   0.039  -0.001   0.000   0.201  -0.010   0.009  -0.000  -0.000
 -0.001   0.009  -0.003   0.000  -0.000   0.001  -0.000   0.000  -0.015  -0.007  -0.001  -0.011   0.064  -0.003  -0.002  -0.000
  0.028  -0.030   0.159  -0.083  -0.051  -0.160  -0.023   0.042  -0.209  -0.023   0.037  -0.627  -0.056  -0.039  -0.000   0.010
 -0.009  -1.254   0.023   0.019  -0.030  -0.002  -0.001  -0.107  -0.039  -0.900  -0.333   0.009  -0.028  -0.010  -0.190  -0.071
  0.001  -0.009   0.065   0.098  -0.010  -0.129  -0.112   0.007  -0.253  -0.059  -0.008  -0.773  -0.002  -0.057  -0.009   0.000
 -0.005   0.111  -0.033  -0.157  -0.053   0.056   0.170   0.009   0.676   0.041   0.015   0.159  -0.018   0.146   0.005  -0.000
 -0.007  -0.417  -0.031  -0.022   0.066   0.012   0.004  -0.135   0.020  -0.798  -0.419   0.037  -0.085   0.001  -0.175  -0.080
 -0.009   0.128  -0.090   0.056  -0.121   0.029  -0.038   0.049   0.009  -0.077   0.041  -0.144  -0.030  -0.000  -0.020   0.009
  0.019   0.214  -0.036  -0.093  -0.089   0.036   0.033   0.110  -0.158   0.590  -0.051   0.074  -0.112  -0.033   0.128  -0.005
 -0.029   0.024  -0.236   0.060   0.064   0.186   0.033  -0.047   0.245   0.036  -0.027   0.695   0.064   0.045   0.002  -0.009
 -0.001   1.382  -0.011  -0.020  -0.018  -0.002   0.001   0.126   0.064   1.003   0.353  -0.018   0.036   0.015   0.208   0.075
 -0.002   0.013  -0.129  -0.153   0.014   0.152   0.132  -0.008   0.317   0.074   0.014   0.860   0.007   0.068   0.011   0.000
  0.006  -0.128   0.057   0.254   0.029  -0.066  -0.203  -0.001  -0.746  -0.029  -0.015  -0.213   0.027  -0.158  -0.002   0.001
  0.002   0.476   0.033   0.040  -0.129  -0.013  -0.009   0.157  -0.024   0.869   0.469  -0.045   0.097  -0.001   0.188   0.089
  0.010  -0.139   0.105  -0.061   0.138  -0.033   0.040  -0.054  -0.010   0.068  -0.038   0.141   0.045   0.001   0.019  -0.009
 -0.017  -0.254   0.061   0.093   0.156  -0.045  -0.033  -0.133   0.173  -0.656   0.049  -0.088   0.130   0.036  -0.140   0.004
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.004  -0.000  -0.000   0.001  -0.000  -0.000  -0.001   0.001   0.000  -0.000  -0.001  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.002  -0.001  -0.001   0.001   0.000   0.000   0.000   0.001   0.000   0.001   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.001   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.001  -0.001  -0.001  -0.000   0.000   0.001   0.000  -0.000   0.001   0.000   0.001   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.001   0.001   0.001   0.001   0.000   0.000
  0.000   0.000   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.002  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.001   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.000   0.000   0.001   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001  -0.019  -0.056  -0.000  -0.001   0.019   0.001   0.002   0.015   0.045   0.026  -0.007   0.001   0.003   0.008   0.004
  0.000   0.046   0.032   0.015  -0.006  -0.010  -0.005   0.001   0.011   0.001  -0.004  -0.061  -0.013   0.001  -0.001  -0.000
 -0.001   0.021  -0.061  -0.014  -0.028   0.023   0.006   0.009   0.027   0.061   0.019   0.016   0.016   0.004   0.010   0.003
  0.003  -0.027  -0.021  -0.040   0.057   0.007   0.017  -0.019   0.073  -0.052  -0.026   0.010  -0.017   0.012  -0.009  -0.004
 -0.000   0.019  -0.034  -0.043   0.008   0.011   0.016  -0.002   0.035  -0.022  -0.001   0.032   0.013   0.005  -0.004  -0.000
  0.000   0.000   0.007  -0.013   0.010  -0.002   0.005  -0.004   0.008  -0.043   0.003  -0.013   0.004   0.001  -0.008  -0.000
 -0.002  -0.002   0.040   0.029   0.021  -0.012  -0.012  -0.008  -0.018  -0.005   0.007  -0.072  -0.000  -0.002  -0.001   0.001
  0.001   0.019   0.053  -0.001   0.001  -0.019  -0.000  -0.002  -0.011  -0.045  -0.024   0.009  -0.004  -0.002  -0.008  -0.004
 -0.000  -0.045  -0.031  -0.014   0.004   0.010   0.005  -0.001  -0.012   0.002   0.004   0.057   0.014  -0.001   0.001   0.000
  0.001  -0.020   0.059   0.012   0.026  -0.023  -0.006  -0.009  -0.023  -0.058  -0.016  -0.013  -0.016  -0.003  -0.009  -0.003
 -0.002   0.027   0.019   0.037  -0.053  -0.006  -0.016   0.018  -0.068   0.049   0.022  -0.010   0.016  -0.011   0.008   0.003
 -0.000  -0.019   0.033   0.040  -0.007  -0.011  -0.015   0.002  -0.034   0.020   0.002  -0.032  -0.011  -0.005   0.003   0.001
 -0.000  -0.001  -0.008   0.011  -0.010   0.002  -0.004   0.003  -0.007   0.041  -0.003   0.014  -0.003  -0.000   0.007   0.000
  0.002   0.003  -0.039  -0.028  -0.019   0.012   0.012   0.007   0.020   0.003  -0.006   0.068   0.001   0.002   0.000  -0.001


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -35.01     18.55
 species Ce NT=   1 L=   0     0.988    -0.080
 species Ce NT=   1 L=   1     0.969     0.017
 species Ce NT=   1 L=   2     0.724    -0.767
 species Ce NT=   1 L=   3     0.959     0.964
 species O  NT=   2 L=   0     0.901    -0.967
 species O  NT=   2 L=   1     0.851    -0.935



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.037   5.848   1.112   0.930   9.928
    2        2.025   5.827   0.954   4.608  13.414
    3        2.032   5.846   0.985   0.857   9.720
    4        2.034   5.842   1.087   0.945   9.907
    5        2.050   5.847   1.000   0.796   9.692
    6        2.050   5.852   1.105   0.942   9.949
    7        2.024   5.830   0.959   0.848   9.661
    8        2.042   5.839   1.074   0.903   9.857
    9        2.089   5.735   1.579   1.188  10.591
   10        2.084   5.845   0.922   0.709   9.561
   11        2.108   5.830   0.950   0.890   9.779
   12        2.051   5.822   1.054   0.792   9.719
   13        2.034   5.819   1.100   0.995   9.948
   14        2.050   5.843   0.887   0.624   9.404
   15        2.042   5.862   1.106   0.875   9.885
   16        2.062   5.825   1.241   1.186  10.314
   17        2.110   5.377   0.599   0.577   8.662
   18        2.409   5.777   0.732   0.642   9.560
   19        2.034   5.843   1.005   0.836   9.718
   20        2.068   5.795   1.185   1.002  10.051
   21        2.224   1.433   0.500   0.593   4.749
   22        2.027   5.835   1.003   0.792   9.657
   23        2.046   5.846   1.166   0.961  10.019
   24        2.037   5.835   1.130   1.010  10.013
   25        2.049   5.858   1.157   0.974  10.039
   26        2.133   5.840   1.125   0.811   9.909
   27        2.167   5.822   1.142   3.315  12.446
   28        2.052   5.845   1.237   1.046  10.180
   29        2.151   5.825   0.855   1.122   9.952
   30        2.037   5.835   0.908   0.707   9.487
   31        2.037   5.845   1.069   0.858   9.809
   32        2.030   5.839   0.999   0.877   9.746
   33        1.620   3.783   0.000   0.000   5.403
   34        1.678   3.580   0.000   0.000   5.257
   35        1.578   3.374   0.000   0.000   4.952
   36        1.586   3.415   0.000   0.000   5.002
   37        1.582   3.447   0.000   0.000   5.029
   38        1.603   3.537   0.000   0.000   5.140
   39        1.586   3.484   0.000   0.000   5.070
   40        1.641   3.832   0.000   0.000   5.473
   41        1.593   3.541   0.000   0.000   5.134
   42        1.593   3.506   0.000   0.000   5.099
   43        1.595   3.594   0.000   0.000   5.189
   44        1.603   3.490   0.000   0.000   5.093
   45        1.593   3.489   0.000   0.000   5.083
   46        1.630   3.679   0.000   0.000   5.310
   47        1.592   3.422   0.000   0.000   5.013
   48        1.600   3.490   0.000   0.000   5.090
   49        1.598   3.541   0.000   0.000   5.139
   50        1.597   3.584   0.000   0.000   5.181
   51        1.598   3.576   0.000   0.000   5.174
   52        1.601   3.529   0.000   0.000   5.130
   53        1.598   3.544   0.000   0.000   5.142
   54        1.612   3.536   0.000   0.000   5.148
   55        1.600   3.591   0.000   0.000   5.191
   56        1.606   3.610   0.000   0.000   5.216
   57        1.596   3.494   0.000   0.000   5.091
   58        1.591   3.521   0.000   0.000   5.112
   59        1.587   3.505   0.000   0.000   5.092
   60        1.611   3.644   0.000   0.000   5.255
   61        1.582   3.486   0.000   0.000   5.068
   62        1.587   3.460   0.000   0.000   5.046
   63        1.594   3.499   0.000   0.000   5.093
   64        1.592   3.511   0.000   0.000   5.104
   65        1.593   3.559   0.000   0.000   5.152
   66        1.585   3.422   0.000   0.000   5.007
   67        1.602   3.567   0.000   0.000   5.168
   68        1.638   3.593   0.000   0.000   5.231
   69        1.600   3.554   0.000   0.000   5.154
   70        1.583   3.461   0.000   0.000   5.044
   71        1.602   3.538   0.000   0.000   5.141
   72        1.604   3.497   0.000   0.000   5.102
   73        1.606   3.514   0.000   0.000   5.120
   74        1.597   3.513   0.000   0.000   5.110
   75        1.618   3.692   0.000   0.000   5.310
   76        1.599   3.521   0.000   0.000   5.120
   77        1.618   3.583   0.000   0.000   5.201
   78        1.586   3.493   0.000   0.000   5.079
   79        1.626   3.455   0.000   0.000   5.081
   80        1.657   3.481   0.000   0.000   5.138
   81        1.601   3.561   0.000   0.000   5.162
   82        1.589   3.492   0.000   0.000   5.081
   83        1.572   3.288   0.000   0.000   4.861
   84        1.589   3.422   0.000   0.000   5.011
   85        1.613   3.582   0.000   0.000   5.195
   86        1.602   3.620   0.000   0.000   5.222
   87        1.599   3.575   0.000   0.000   5.174
   88        1.596   3.513   0.000   0.000   5.110
   89        1.603   3.511   0.000   0.000   5.114
   90        1.590   3.485   0.000   0.000   5.075
   91        1.592   3.486   0.000   0.000   5.078
   92        1.588   3.538   0.000   0.000   5.126
   93        1.588   3.541   0.000   0.000   5.130
   94        1.593   3.512   0.000   0.000   5.104
   95        1.587   3.548   0.000   0.000   5.135
--------------------------------------------------
tot        167.271 404.176  32.927  34.212 638.585



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000  -0.001   0.010   0.009
    2        0.001   0.002  -0.001   1.253   1.254
    3        0.001  -0.001  -0.002   0.022   0.019
    4        0.001  -0.001   0.000   0.001   0.001
    5        0.002  -0.001  -0.011  -0.016  -0.026
    6        0.000  -0.000  -0.004  -0.023  -0.027
    7       -0.000   0.001  -0.002  -0.053  -0.054
    8        0.001  -0.001  -0.002  -0.002  -0.004
    9        0.001  -0.002  -0.009  -0.021  -0.031
   10        0.001   0.001  -0.001  -0.062  -0.061
   11       -0.003  -0.002  -0.006  -0.044  -0.054
   12       -0.001  -0.000  -0.002  -0.027  -0.031
   13       -0.000  -0.004  -0.000   0.023   0.019
   14       -0.001   0.003  -0.003  -0.042  -0.044
   15        0.000   0.000   0.001  -0.027  -0.026
   16        0.000   0.000  -0.004   0.003  -0.001
   17        0.007  -0.006  -0.000   0.027   0.028
   18        0.003  -0.003   0.002   0.045   0.048
   19       -0.001  -0.001  -0.001  -0.001  -0.003
   20        0.002  -0.000  -0.003  -0.010  -0.012
   21        0.005  -0.037  -0.008  -0.038  -0.077
   22       -0.002  -0.001  -0.004   0.011   0.004
   23       -0.001  -0.001  -0.002  -0.041  -0.045
   24        0.001  -0.000  -0.001   0.014   0.014
   25        0.001   0.000  -0.009   0.006  -0.002
   26        0.006  -0.002   0.001  -0.037  -0.031
   27        0.001   0.004  -0.019  -0.623  -0.638
   28        0.001  -0.002  -0.000   0.012   0.010
   29        0.009  -0.002  -0.006  -0.263  -0.262
   30        0.000   0.000   0.001  -0.068  -0.067
   31       -0.000   0.000  -0.000  -0.008  -0.008
   32       -0.001  -0.002  -0.006  -0.016  -0.025
   33        0.001   0.019   0.000   0.000   0.019
   34        0.003  -0.020   0.000   0.000  -0.017
   35       -0.001  -0.022   0.000   0.000  -0.023
   36       -0.000  -0.009   0.000   0.000  -0.009
   37        0.001   0.013   0.000   0.000   0.014
   38       -0.000  -0.003   0.000   0.000  -0.004
   39       -0.000   0.013   0.000   0.000   0.013
   40        0.001   0.063   0.000   0.000   0.064
   41        0.000  -0.000   0.000   0.000  -0.000
   42       -0.000   0.008   0.000   0.000   0.008
   43       -0.000  -0.004   0.000   0.000  -0.004
   44        0.001   0.019   0.000   0.000   0.020
   45       -0.001  -0.014   0.000   0.000  -0.015
   46       -0.000   0.003   0.000   0.000   0.003
   47       -0.000  -0.017   0.000   0.000  -0.017
   48       -0.001  -0.017   0.000   0.000  -0.018
   49        0.000  -0.007   0.000   0.000  -0.007
   50        0.000   0.002   0.000   0.000   0.002
   51        0.000   0.001   0.000   0.000   0.001
   52        0.000   0.005   0.000   0.000   0.005
   53       -0.000  -0.004   0.000   0.000  -0.004
   54        0.001   0.032   0.000   0.000   0.033
   55        0.000   0.013   0.000   0.000   0.013
   56        0.000  -0.003   0.000   0.000  -0.003
   57       -0.000  -0.005   0.000   0.000  -0.005
   58        0.000   0.002   0.000   0.000   0.002
   59       -0.000   0.002   0.000   0.000   0.001
   60       -0.001  -0.006   0.000   0.000  -0.006
   61       -0.001  -0.009   0.000   0.000  -0.010
   62        0.000   0.004   0.000   0.000   0.004
   63        0.001   0.022   0.000   0.000   0.023
   64       -0.001  -0.010   0.000   0.000  -0.011
   65       -0.000   0.010   0.000   0.000   0.009
   66       -0.001  -0.030   0.000   0.000  -0.031
   67       -0.000   0.001   0.000   0.000   0.001
   68        0.005   0.179   0.000   0.000   0.184
   69       -0.000   0.007   0.000   0.000   0.007
   70       -0.001  -0.017   0.000   0.000  -0.017
   71        0.001  -0.002   0.000   0.000  -0.002
   72        0.001   0.002   0.000   0.000   0.002
   73       -0.000  -0.010   0.000   0.000  -0.010
   74       -0.000   0.002   0.000   0.000   0.002
   75       -0.000   0.004   0.000   0.000   0.004
   76        0.000  -0.002   0.000   0.000  -0.002
   77        0.000   0.003   0.000   0.000   0.003
   78       -0.000  -0.008   0.000   0.000  -0.008
   79        0.001   0.006   0.000   0.000   0.007
   80       -0.002   0.006   0.000   0.000   0.004
   81       -0.000  -0.007   0.000   0.000  -0.007
   82       -0.000   0.001   0.000   0.000   0.001
   83        0.001   0.034   0.000   0.000   0.035
   84        0.001   0.028   0.000   0.000   0.028
   85       -0.000  -0.012   0.000   0.000  -0.013
   86       -0.000   0.001   0.000   0.000   0.001
   87        0.000   0.008   0.000   0.000   0.008
   88        0.000   0.006   0.000   0.000   0.007
   89       -0.001  -0.029   0.000   0.000  -0.030
   90       -0.001  -0.026   0.000   0.000  -0.027
   91       -0.000  -0.012   0.000   0.000  -0.012
   92        0.000   0.002   0.000   0.000   0.003
   93        0.000  -0.000   0.000   0.000   0.000
   94       -0.000   0.001   0.000   0.000   0.001
   95       -0.000  -0.002   0.000   0.000  -0.002
--------------------------------------------------
tot          0.038   0.156  -0.102   0.003   0.095

    CHARGE:  cpu time      0.0764: real time      0.0764
    FORLOC:  cpu time      0.0187: real time      0.0189
    FORHF :  cpu time     56.6817: real time     56.7162
    FORNL :  cpu time      0.6492: real time      0.6494
    STRESS:  cpu time      1.9509: real time      1.9525
    FORCOR:  cpu time      0.2799: real time      0.2808
    FORHAR:  cpu time      0.0285: real time      0.0287
    MIXING:  cpu time      0.0012: real time      0.0013
    OFIELD:  cpu time      0.0024: real time      0.0025

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -17771.22087-18048.90634-18459.15119   905.72632   536.49596   -19.67632
  Hartree  4117.64678  3986.43133  3968.22293   536.36494   256.71640    59.63552
  E(xc)   -2780.96680 -2782.24275 -2782.83150     1.89390     1.52373     0.25052
  Local   -2450.18714 -1934.44116 -1570.96817 -1436.88000  -777.64564    -7.51433
  n-local   750.56347   776.93759   798.91701   -31.21997   -24.90781   -10.93271
  augment  -371.91324  -362.52668  -364.38594    -8.26017    -8.10819    -6.30626
  Kinetic 15347.51688 15361.22191 15301.26507    20.75338    31.04852   -11.26472
  Fock    -1014.55760 -1019.13723 -1010.10016    -6.69906    -7.88724     4.32603
  -------------------------------------------------------------------------------------
  Total     187.05359   337.50877   241.14015   -18.32065     7.23572     8.51773
  in kB     242.50033   437.55368   312.61932   -23.75129     9.38055    11.04257
  external pressure =      330.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.142E+02 0.850E+01 -.593E+02   0.184E+02 0.238E+02 0.627E+02   -.170E+01 0.183E+00 -.601E+00   -.289E+02 -.335E+02 -.130E+01
   -.799E+02 0.350E+02 -.666E+02   0.935E+02 -.426E+02 0.629E+02   0.210E+01 -.161E+01 0.142E+01   -.152E+02 0.711E+01 0.199E+01
   -.132E+03 0.410E+02 -.645E+02   0.154E+03 -.773E+01 0.245E+02   0.234E+01 0.961E+00 0.183E+01   -.201E+02 -.354E+02 0.341E+02
   0.300E+02 -.256E+02 0.194E+02   -.636E+02 0.533E+02 -.157E+02   0.776E+00 0.417E+00 -.888E+00   0.297E+02 -.294E+02 -.658E+00
   0.492E+02 -.102E+03 -.140E+03   -.548E+02 0.987E+02 0.153E+03   -.190E+01 -.885E+00 0.116E+01   0.855E+01 0.436E+01 -.112E+02
   0.143E+03 0.407E+01 -.146E+03   -.109E+03 -.522E+02 0.157E+03   -.241E+01 -.149E+01 0.609E+00   -.348E+02 0.476E+02 -.111E+02
   0.342E+01 -.842E+02 0.397E+01   0.174E+02 0.844E+02 -.884E+01   0.178E+00 0.223E+01 -.153E+01   -.195E+02 0.642E+00 0.671E+01
   0.438E+02 -.146E+03 0.119E+02   -.578E+02 0.161E+03 -.344E+02   -.209E+01 0.203E+01 0.178E+01   0.182E+02 -.163E+02 0.197E+02
   0.313E+03 -.395E+03 -.723E+01   -.279E+03 0.353E+03 -.712E+02   -.611E+01 0.265E+01 -.997E+00   -.298E+02 0.467E+02 0.737E+02
   0.116E+03 -.364E+02 -.167E+03   -.633E+02 -.154E+02 0.126E+03   -.131E+01 0.120E+01 0.968E+00   -.506E+02 0.484E+02 0.456E+02
   -.260E+02 0.567E+02 -.134E+02   0.391E+02 -.361E+02 0.154E+02   -.656E+00 -.649E+00 0.819E+00   -.135E+02 -.200E+02 0.254E+00
   0.781E+02 -.963E+02 0.107E+03   -.424E+01 0.880E+02 -.106E+03   -.110E+01 0.208E+01 -.270E+01   -.695E+02 0.123E+02 -.954E-01
   -.766E+02 0.491E+02 0.889E+02   0.101E+03 -.300E+02 -.577E+02   0.106E+01 -.173E+00 -.116E+01   -.264E+02 -.198E+02 -.286E+02
   -.420E+02 0.181E+02 -.728E+02   0.302E+01 -.514E+02 0.606E+02   -.429E+00 0.287E+00 0.119E+01   0.368E+02 0.310E+02 0.904E+01
   -.134E+03 0.745E+02 0.284E+01   0.124E+03 -.695E+02 -.724E+01   0.273E+01 0.257E+00 -.140E+01   0.123E+02 -.425E+01 0.370E+01
   -.496E+02 -.863E+01 -.158E+03   0.337E+01 0.159E+02 0.138E+03   -.108E+00 -.239E+00 0.427E+01   0.413E+02 -.798E+01 0.163E+02
   -.348E+03 0.283E+03 0.133E+03   0.235E+03 -.294E+03 -.177E+03   0.358E+00 -.568E+01 -.289E+01   0.120E+03 0.765E+01 0.383E+02
   -.618E+02 0.109E+03 -.192E+02   0.724E+02 -.712E+02 -.506E+02   0.105E+01 0.229E+01 -.453E+00   -.117E+02 -.412E+02 0.666E+02
   0.163E+03 0.217E+02 0.154E+02   -.182E+03 -.192E+02 -.128E+02   -.188E+01 -.366E+00 0.642E+00   0.186E+02 -.335E+01 -.453E+01
   -.140E+03 -.301E+03 0.128E+03   0.681E+02 0.247E+03 -.124E+03   0.189E+01 0.376E+01 -.159E+01   0.669E+02 0.485E+02 0.243E+01
   0.300E+02 0.162E+03 0.206E+03   0.151E+01 -.159E+03 -.197E+03   -.221E+01 0.323E+01 0.371E+01   -.261E+02 -.384E+00 -.895E+01
   0.274E+02 -.358E+02 0.431E+02   0.724E+02 0.571E+02 -.340E+02   0.160E+01 0.279E+01 0.182E+01   -.963E+02 -.268E+02 -.930E+01
   0.250E+02 0.804E+02 0.116E+03   -.424E+02 -.722E+02 -.975E+02   -.768E+00 -.199E+01 -.355E+01   0.178E+02 -.880E+01 -.177E+02
   0.101E+02 -.660E+02 0.175E+03   0.265E+02 0.222E+02 -.919E+02   0.752E+00 -.155E+01 -.158E+01   -.357E+02 0.463E+02 -.828E+02
   0.945E+01 -.136E+02 0.901E+02   0.975E+02 -.109E+02 -.374E+02   0.108E+01 0.111E+01 0.235E+01   -.106E+03 0.238E+02 -.560E+02
   0.182E+03 -.495E+02 -.829E+01   -.212E+03 0.530E+02 0.123E+02   -.282E+01 0.121E+01 0.106E+01   0.254E+02 0.445E+00 -.424E+01
   0.600E+01 0.217E+02 -.407E+02   -.106E+03 -.340E+02 0.698E+02   0.181E+01 0.139E+01 0.189E+00   0.833E+02 0.832E+01 -.199E+02
   -.461E+02 0.167E+03 -.282E+02   -.250E+02 -.120E+03 0.410E+02   -.258E+00 -.404E+01 -.109E+01   0.723E+02 -.419E+02 -.813E+01
   0.663E+02 -.756E+02 0.330E+02   -.102E+03 0.854E+02 -.150E+02   -.176E+01 0.139E+01 -.372E+00   0.380E+02 -.103E+02 -.191E+02
   -.109E+03 0.899E+02 0.448E+02   0.371E+02 -.936E+02 0.886E+01   0.164E+01 -.194E+01 0.689E+00   0.705E+02 0.643E+01 -.584E+02
   -.892E+02 0.755E+02 0.455E+02   0.105E+03 -.231E+02 0.193E+02   0.277E+01 0.586E+00 0.616E+00   -.188E+02 -.523E+02 -.656E+02
   0.344E+01 0.445E+02 0.688E+02   -.362E+02 -.517E+02 -.834E+02   0.106E+01 -.172E+01 -.178E+01   0.305E+02 0.902E+01 0.148E+02
   0.828E+02 0.475E+02 0.751E+02   -.458E+02 -.369E+02 -.619E+02   0.629E+01 0.252E+01 -.277E+01   -.445E+02 -.136E+02 -.137E+02
   -.341E+02 -.229E+02 0.687E+01   -.342E+02 0.352E+02 0.262E+02   -.539E+01 -.237E+01 0.382E+00   0.649E+02 0.621E+01 -.289E+02
   -.732E+02 0.609E+02 -.158E+02   0.928E+01 -.566E+02 0.107E+02   -.294E+01 0.796E+00 -.179E+01   0.688E+02 -.788E+01 0.998E+01
   0.107E+03 0.142E+03 0.149E+02   -.298E+02 -.132E+03 -.601E+02   -.145E+01 0.890E+01 -.716E+00   -.811E+02 -.246E+02 0.499E+02
   0.198E+02 -.486E-01 0.369E+02   -.128E+02 -.427E+00 -.364E+02   -.240E+00 0.170E+01 0.708E+00   -.680E+01 -.557E+00 -.226E+01
   0.261E+02 -.495E+02 0.923E+02   -.442E+02 0.497E+02 -.102E+03   -.134E+01 0.305E+01 0.138E+01   0.181E+02 -.329E+01 0.448E+01
   0.121E+03 -.163E+02 0.168E+03   -.452E+02 -.421E+02 -.119E+03   0.243E+01 0.523E+00 0.182E+01   -.851E+02 0.607E+02 -.576E+02
   -.164E+02 0.106E+02 0.225E+02   0.478E+02 -.188E+02 -.278E+02   0.226E+01 -.368E+01 0.565E-02   -.328E+02 0.962E+01 0.522E+01
   0.453E+02 -.197E+02 -.621E+02   -.655E+02 0.229E+02 0.715E+02   0.104E+01 -.111E+01 -.464E+01   0.188E+02 -.103E+01 -.273E+01
   -.619E+02 0.158E+02 0.327E+02   0.358E+02 -.523E+02 -.898E+01   -.175E+01 -.804E+01 0.241E+01   0.273E+02 0.411E+02 -.252E+02
   0.627E+01 0.397E+02 0.152E+02   -.223E+02 -.397E+02 -.164E+02   0.137E+01 -.190E+01 0.133E+01   0.146E+02 0.614E+00 -.867E+00
   -.145E+03 -.115E+03 -.522E+02   0.131E+03 0.107E+03 0.425E+02   -.601E+01 -.485E+01 -.245E+01   0.214E+02 0.145E+02 0.916E+01
   -.874E+02 0.445E+02 0.349E+02   0.728E+02 -.211E+02 -.444E+02   0.176E+01 -.124E+00 0.220E+01   0.141E+02 -.226E+02 0.742E+01
   -.730E+02 0.310E+02 -.390E+02   0.104E+03 -.499E+02 0.206E+02   -.831E+01 0.109E+02 0.215E+01   -.180E+02 0.286E+01 0.200E+02
   -.317E+02 0.132E+03 0.810E+02   -.268E+02 -.719E+02 -.309E+02   0.406E+01 -.313E+01 0.398E+01   0.588E+02 -.653E+02 -.585E+02
   -.159E+02 0.554E+02 0.493E+02   0.348E+02 -.417E+02 -.347E+02   0.101E+01 0.136E+01 -.216E+01   -.205E+02 -.171E+02 -.137E+02
   -.114E+02 0.251E+02 -.705E+01   0.240E+02 -.177E+02 0.177E+02   -.427E+01 0.542E+00 0.110E+01   -.816E+01 -.889E+01 -.964E+01
   0.201E+02 -.942E+02 -.659E+00   -.987E+01 0.852E+02 0.345E+02   -.487E+01 -.202E+01 -.453E+01   -.580E+01 0.137E+02 -.318E+02
   0.107E+02 -.466E+02 0.311E+02   0.166E+02 0.407E+02 -.369E+01   0.107E+00 0.875E+00 0.445E+01   -.273E+02 0.656E+01 -.317E+02
   0.785E+02 -.105E+02 -.110E+02   -.861E+02 0.206E+02 0.164E+02   0.339E+01 -.256E+01 -.635E+01   0.254E+01 -.685E+01 0.843E+00
   0.512E+02 -.399E+02 -.162E+02   -.720E+02 0.459E+02 0.196E+02   -.123E+00 -.875E+00 0.516E+01   0.195E+02 -.439E+01 -.524E+01
   0.124E+03 -.182E+01 -.155E+03   -.885E+02 -.496E+02 0.109E+03   0.901E+01 0.777E+01 -.103E+02   -.419E+02 0.445E+02 0.565E+02
   -.290E+01 -.507E+02 -.227E+02   0.771E+01 0.491E+02 0.191E+02   0.126E+01 -.288E+01 -.428E+01   -.562E+01 0.455E+01 0.615E+01
   0.598E+02 -.608E+02 -.206E+01   -.731E+02 0.776E+02 -.898E+01   0.210E+01 -.573E+01 0.329E+01   0.943E+01 -.902E+01 0.727E+01
   -.735E+01 -.560E+01 0.850E+02   0.329E+01 -.126E+02 -.738E+02   -.198E+01 0.308E+01 0.239E+01   0.479E+01 0.148E+02 -.150E+02
   0.102E+02 0.351E+02 -.423E+02   -.105E+02 -.243E+02 0.575E+02   -.158E+01 0.505E+00 -.383E+01   0.210E+00 -.110E+02 -.103E+02
   0.176E+02 0.333E+02 0.441E+02   0.227E+02 0.205E+01 -.102E+01   -.308E+01 0.365E+01 0.847E+00   -.389E+02 -.386E+02 -.439E+02
   0.215E+02 0.136E+03 -.778E+02   -.258E+02 -.146E+03 0.384E+02   0.246E+01 0.618E+01 0.249E+01   0.121E+01 0.263E+01 0.358E+02
   0.222E+02 0.752E+02 -.243E+02   -.135E+02 -.616E+02 0.974E+01   0.301E+01 0.273E+01 0.175E+01   -.121E+02 -.166E+02 0.122E+02
   0.427E+02 0.248E+02 -.185E+02   -.710E+02 0.463E+01 -.911E+01   -.771E+00 0.311E+01 -.866E+00   0.262E+02 -.326E+02 0.270E+02
   -.369E+01 -.123E+03 -.708E+02   0.117E+02 0.135E+03 0.592E+02   -.409E+01 -.406E+01 0.102E+01   -.461E+01 -.742E+01 0.112E+02
   0.187E+02 -.683E+02 -.545E+02   0.141E+02 0.104E+03 0.253E+02   0.211E+01 -.542E+01 -.146E+01   -.336E+02 -.290E+02 0.311E+02
   -.298E+02 -.231E+02 -.530E+02   0.669E+01 -.112E+02 0.278E+02   -.133E+01 0.313E+01 -.241E+01   0.226E+02 0.330E+02 0.269E+02
   0.197E+02 0.712E+01 -.884E+01   -.136E+02 0.492E+01 -.286E+01   -.520E+00 -.106E+01 -.358E+00   -.611E+01 -.114E+02 0.121E+02
   -.793E+02 0.411E+01 -.291E+02   0.641E+02 0.277E+01 0.251E+02   0.355E+00 0.157E+00 0.113E+00   0.191E+02 -.828E+01 0.327E+01
   0.430E+02 -.605E+02 -.193E+03   -.303E+02 0.481E+02 0.174E+03   -.191E+01 -.776E+00 -.282E+01   -.113E+02 0.131E+02 0.223E+02
   0.426E+02 -.196E+02 -.117E+03   -.350E+02 0.166E+02 0.102E+03   0.497E+01 -.494E+01 -.540E+01   -.109E+02 0.609E+01 0.217E+02
   0.281E+02 0.612E+02 -.806E+02   -.334E+02 -.496E+02 0.758E+02   0.278E+01 0.157E+01 0.457E-01   0.227E+01 -.148E+02 0.663E+01
   0.139E+01 -.709E+02 0.422E+02   -.146E+02 0.595E+02 -.540E+02   0.581E+01 0.533E+01 0.181E+01   0.742E+01 0.695E+01 0.892E+01
   0.447E+02 -.139E+03 -.800E+02   0.948E+01 0.119E+03 0.356E+02   -.652E+01 -.974E+01 0.206E+01   -.475E+02 0.326E+02 0.460E+02
   0.572E+02 -.267E+02 0.464E+02   -.188E+02 0.427E+01 -.273E+02   0.273E+01 0.107E+01 0.112E+01   -.426E+02 0.214E+02 -.226E+02
   0.168E+02 -.348E+02 -.305E+01   -.536E+01 0.260E+02 0.243E+02   0.633E+01 0.503E+00 -.532E+01   -.174E+02 0.942E+01 -.146E+02
   -.272E+02 0.203E+02 0.182E+02   0.690E+02 -.109E+02 -.345E+02   -.151E+01 -.153E+01 0.105E+02   -.396E+02 -.926E+01 0.769E+01
   -.555E+02 -.321E+02 -.122E+02   0.449E+02 0.672E+02 0.444E+02   0.347E+01 -.270E+01 -.374E+01   0.105E+02 -.303E+02 -.265E+02
   -.723E+02 0.149E+03 -.721E+02   0.658E+02 -.157E+03 0.592E+02   -.767E+01 0.762E+01 -.254E+01   0.121E+02 0.615E+00 0.140E+02
   -.763E+02 0.673E+02 -.309E+02   0.801E+02 -.581E+02 0.176E+02   -.471E+01 0.105E+01 0.203E+01   0.997E+00 -.115E+02 0.113E+02
   -.947E+02 0.195E+02 0.175E+02   0.333E+02 -.256E+02 -.391E+01   0.245E+01 0.297E+01 -.149E+01   0.570E+02 -.246E+01 -.965E+01
   -.984E+02 0.162E+03 -.777E+00   0.637E+02 -.851E+02 -.412E+02   0.348E+01 -.730E+00 0.429E+01   0.478E+02 -.782E+02 0.530E+02
   -.241E+02 0.525E+02 0.182E+02   0.461E+02 -.314E+02 -.320E+02   -.216E+01 -.146E+01 0.448E+01   -.194E+02 -.206E+02 0.921E+01
   0.620E+01 -.123E+02 0.353E+01   -.278E+02 0.107E+02 0.828E+01   0.218E+00 0.318E+01 -.546E+01   0.221E+02 -.243E+01 -.736E+01
   -.611E+02 -.119E+03 0.938E+02   -.737E+01 0.386E+02 -.403E+02   0.343E+01 0.700E+00 -.285E+01   0.731E+02 0.891E+02 -.533E+02
   0.916E+02 0.397E+02 0.769E+02   0.195E+01 0.918E+01 -.286E+02   -.243E+01 -.681E+00 -.131E+01   -.100E+03 -.535E+02 -.508E+02
   0.110E+02 -.361E+02 0.457E+02   -.221E+01 0.241E+02 -.453E+02   0.701E+00 0.534E+01 0.325E+01   -.939E+01 0.102E+02 -.341E+01
   -.328E+02 -.300E+02 -.454E+02   0.412E+02 0.334E+02 0.618E+02   -.191E+01 -.181E+01 -.178E+01   -.456E+01 -.892E+00 -.128E+02
   0.523E+01 -.478E+02 0.309E+02   0.515E+02 0.187E+02 0.301E+02   -.203E+01 -.794E+00 0.204E+01   -.525E+02 0.326E+02 -.613E+02
   -.418E+02 -.340E+02 0.205E+01   0.459E+02 0.158E+02 -.765E+01   0.538E-02 0.711E+01 0.326E+01   -.290E+01 0.140E+02 0.402E+01
   0.958E+02 -.115E+02 0.518E+02   -.119E+03 0.185E+02 -.543E+02   0.110E+01 -.786E+00 0.195E+01   0.187E+02 -.497E+01 -.136E+01
   -.221E+01 0.151E+01 0.251E+02   -.528E+02 -.660E+01 -.356E+02   -.148E+00 0.172E+01 0.141E+01   0.554E+02 0.512E+01 0.928E+01
   -.339E+02 -.188E+02 0.101E+02   0.242E+02 0.416E+02 0.631E+01   -.131E+01 0.336E+00 -.433E+01   0.113E+02 -.221E+02 -.120E+02
   -.154E+02 -.187E+02 -.944E+00   -.130E+02 0.868E+01 0.846E+00   0.293E+01 -.246E-01 0.253E+01   0.270E+02 0.109E+02 -.160E+01
   0.314E+02 0.233E+02 -.203E+02   -.326E+02 -.211E+02 0.453E+02   -.160E+01 -.243E+01 -.231E+01   0.123E+01 0.741E-01 -.241E+02
   -.581E+02 0.881E+02 0.627E+00   0.719E+02 -.749E+02 0.866E+01   0.889E+00 -.389E+00 0.303E+00   -.130E+02 -.158E+02 -.996E+01
   -.431E+01 0.331E+02 0.118E+02   -.576E+01 -.296E+02 -.890E+01   -.593E+00 0.258E+01 -.226E+00   0.109E+02 -.682E+01 -.257E+01
 -----------------------------------------------------------------------------------------------
   -.124E+02 0.836E+02 0.206E+03   0.886E-12 -.139E-12 0.123E-12   -.354E+01 0.317E+02 -.586E+01   0.137E+02 -.109E+03 -.188E+03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39836      0.21961     10.69782         1.352286     -1.152025      1.270899
      8.04865      2.96313     -0.01355         1.065765     -3.086148      0.024736
      7.97414      0.09995      2.45190         4.912022     -0.867973     -3.619529
      0.05329      0.15086     10.43348        -2.900829     -1.303820      1.633340
      2.58764      2.77068     -0.20269         0.452090     -0.850720      3.073690
      5.70172      5.40553     -0.04535        -3.712080     -2.579634      0.142610
      7.98504      7.89190     10.59878         1.783279      3.722574     -0.262658
      2.68712     10.65189      2.51975         1.458540      1.349966     -0.484853
      5.37975      2.48251      3.37107        -4.551646      8.401158     -6.703347
      8.12184      5.35160      2.30483        -0.005676     -2.248474      6.239175
      5.40315     10.51580      5.25846        -1.179400     -0.305219      3.213643
      7.89959      2.44046      5.44637         2.874879      6.903836     -3.249131
      8.02293      0.02264      7.91826        -1.096352     -1.208630      0.899566
      0.13294      5.44589      0.10774        -2.756179     -2.057712     -1.760443
      2.68456      8.02647      0.15236         5.931057      0.994910     -2.801194
      0.26201      2.55007      2.52719        -5.595358     -1.339381      1.906330
      2.44685      5.60094      3.60089         8.572844     -9.564525     -9.359535
      5.36189      7.92411      2.89480         0.450940     -0.512375     -3.681450
      0.14074      0.05031      5.36307        -2.674576     -1.480840     -1.127145
      2.80543      2.46111      5.34041        -1.937277     -0.140810      4.260137
      5.16363      5.50810      5.65869         3.192779      5.688187      4.110141
      7.81426      8.06023      5.11413         5.746274     -1.940944      2.144797
      2.87848      0.08053      8.31805        -0.413979     -3.711948     -4.180037
      5.24783      2.72179      8.15350         1.881144      0.333902     -2.440089
      7.95333      5.28722      7.79587         1.963069      0.857273     -0.248952
      0.28629      8.02437      2.38905        -8.300056      5.557969      0.783344
      0.29218      5.60041      5.12844       -15.130827     -2.782970     10.157784
      2.61543      8.39334      5.48864         1.242606     -0.787347      3.515150
     -0.06830      2.78532      7.92964        -0.253215      1.266590     -1.692055
      2.73003      5.51856      8.32783         0.552121      0.012634     -4.054160
      5.35393      8.03160      8.13438         0.677455      0.577909     -0.230862
      0.06917      8.10072      8.21953        -0.518341     -0.702015     -2.451155
      9.32152      4.29062      4.41757        -0.186222     -0.229539     -4.026041
      1.12072      7.12681      3.99445        -9.832919     16.136048      4.665260
      1.41148      4.45448      6.59037         1.706580     -2.839929      2.717954
      6.81809      6.50058      4.11865        -5.705048     -5.398879      3.943414
      9.51126      9.41663      4.04193        -0.004502      0.837319     -1.163361
      1.62966      1.11371      4.36029        -1.484983      0.298925     -3.629305
      6.69726      4.03748      6.78545        -7.112203      3.036261     -6.567838
      9.25107      6.97662      6.73324         1.318580     -3.030145     -0.125415
      1.29071      9.46188      6.68530        -0.111604      0.820389      1.233076
      9.32031      4.39154      9.45541        -0.705537     -4.818562      1.205424
      1.36361      6.90223      9.59635         0.153178     -1.720717     -0.602836
      1.46380      3.85197      1.49921         0.045780      0.713824     -3.451067
      3.78261      9.28563      3.88054         1.500936      0.481416      0.406459
      6.49069      1.16090      3.62838         3.990524     -3.580203      4.024881
      3.90421      7.04061      6.95051         5.293869     -9.201640     -4.092899
      6.64418      9.50836      6.93655        -0.329034     -2.065432     -1.662671
      9.49250      1.51842      6.30929        -0.371092     -1.019325      2.148732
      4.03523      3.92026      9.51479        -1.142628      2.228582     -3.303076
      6.64067      6.44176      9.07694         0.181276      1.522040      0.729240
      9.68449      9.11438      9.56399        -1.093772      0.188643     -1.176770
      1.41143      1.42828      8.86699        -1.328466      0.445421      4.023791
      6.61859      4.02973      1.32160         4.271176      1.969541     -1.791357
      9.30150      6.86091      1.49775         0.676672     -0.559177     -2.468542
      1.53233      9.28768      1.30326        -1.403725      1.077711     -0.115746
      4.17245      1.41403      6.94410        -1.489520      0.062025     -1.096816
      4.25076      9.33574      9.37523        -1.892962      0.307987      0.462263
      6.99933      1.51952      9.42033        -2.124409      0.812023      0.012765
      4.12752      6.67323      1.57516        -0.240454      0.242767     -0.801359
      6.89503      9.49204      1.18332         0.175474      0.029121     -0.376345
      9.56095      1.47307      1.28836        -2.934830      0.309293     -1.749505
      3.83511      1.27902      1.30019        -1.262443     -0.043326      0.701672
      6.47555      1.40042      1.29642         1.770324      0.383203      0.058118
      9.63479      4.00461      1.55460        -1.991923      2.280419     -1.219234
      9.43718      1.50948      3.84236        -0.608404     -0.707537     -0.147005
      1.06160      1.37869      1.02977         4.494615     -1.366841     -0.784379
      4.19440      3.85406      1.16366        -0.752272     -0.300996      0.895290
      6.59522      6.98458      1.12070         2.629568     -2.786550     -0.290400
      9.49438      9.76457      1.01596         0.233882     -1.502555      1.832035
      3.92998      0.97747      4.24315         0.971785      1.536257     -0.928472
      6.84615      3.78193      3.59918        -0.783930      1.416374      4.003907
      9.31837      6.71983      4.06229        -1.041179      0.071657     -2.451409
      6.54521      1.25976      6.47648         1.486491      1.139797      0.442111
      9.19525      4.24612      6.47268         0.521100     -1.799688      3.492725
      9.21276      1.15970      9.02426         3.952346      1.557500      1.372332
      1.56370      6.65060      1.30093        -3.267741      1.315243     -1.873710
      4.08059      9.59742      1.19136        -0.609607     -1.230095      0.270653
      1.08602      3.71937      4.12131        -1.678348     -5.410820      2.211168
      3.97088      6.87279      4.33230        17.595284     -2.571236     16.329639
      6.81888      9.57379      3.85063         0.324088     -1.289779      0.426822
      1.37829      1.62406      6.69074         0.905484     -0.458269     -1.958513
      3.88144      3.93600      6.47888         9.016867     10.211356     -3.451670
      6.79595      6.81796      6.62305        -9.793051     -5.782181     -4.276530
      9.33129      9.17290      6.77902         0.238376      4.332765      0.570617
      3.89271      1.42715      9.41174         1.711591      0.333536      1.471798
      6.52124      3.85977      9.17766         1.964852      2.438822      1.949210
      9.17317      6.47589      9.32630         1.241388      3.929878      2.130991
      1.56036      9.44116      4.07050        -3.121705      1.054218     -1.694210
      1.46497      6.68907      7.00679         0.355490      1.882543      0.319220
      3.99320      9.33624      6.80995         0.122212      0.892254     -0.630821
      1.10362      4.10199      9.27156         2.108747      0.775621      1.124401
      4.24936      6.72475      9.71613        -1.810803     -0.675187     -1.817135
      6.59278      9.90707      9.38284         1.949887     -3.218168     -0.416510
      1.51476      9.54461      9.46423         0.223535     -0.507400     -0.063773
 -----------------------------------------------------------------------------------
    total drift:                               -5.408771     11.436407     10.036478


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1055.12506002 eV

  energy  without entropy=    -1055.06728032  energy(sigma->0) =    -1055.09617017

 d Force = 0.9092577E+01[ 0.364E+01, 0.145E+02]  d Energy = 0.2987240E+02-0.208E+02
 d Force = 0.2814455E+03[ 0.219E+03, 0.344E+03]  d Ewald  = 0.2793214E+03 0.212E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      4.0691: real time      4.0714


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0330: real time      0.1158
    FEWALD:  cpu time      0.0063: real time      0.0066

 real space projection operators:
  total allocation   :      64550.38 KBytes
  max/ min on nodes  :       4802.81       3647.50

    ORTHCH:  cpu time      0.2237: real time      0.2243
     LOOP+:  cpu time   1316.3944: real time   1317.7876


--------------------------------------- Ionic step        5  -------------------------------------------




--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2726: real time      0.2726
    SETDIJ:  cpu time      3.8115: real time      3.8135
     EDDAV:  cpu time     27.5852: real time     27.6074
       DOS:  cpu time      0.0066: real time      0.0072
    CHARGE:  cpu time      0.0814: real time      0.0825
    MIXING:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     31.7579: real time     31.7839

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.1810778E+03  (-0.1477720E+03)
 number of electron     761.9999960 magnetization      -0.0000002
 augmentation part      -12.4263983 magnetization       0.4110970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11480.79695403
  -exchange      EXHF   =      2058.77362421
  -V(xc)+E(xc)   XCENC  =      1531.46455018
  PAW double counting   =     64683.58984680   -64156.64561278
  entropy T*S    EENTRO =        -0.01866319
  eigenvalues    EBANDS =     -4567.25070533
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -979.44679929 eV

  energy without entropy =     -979.42813610  energy(sigma->0) =     -979.43746770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2946
    SETDIJ:  cpu time      3.7214: real time      3.7233
     EDDAV:  cpu time     27.7284: real time     27.7464
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.8128: real time     31.8449

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.2402983E+02  (-0.4900365E+02)
 number of electron     761.9999959 magnetization       0.0000001
 augmentation part       -4.0929336 magnetization       0.0678677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11479.98569058
  -exchange      EXHF   =      2078.64914468
  -V(xc)+E(xc)   XCENC  =      1536.37184696
  PAW double counting   =     64404.98110937   -63846.64955416
  entropy T*S    EENTRO =        -0.00130051
  eigenvalues    EBANDS =     -4648.27929861
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.47662798 eV

  energy without entropy =    -1003.47532748  energy(sigma->0) =    -1003.47597773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2834: real time      0.2955
    SETDIJ:  cpu time      3.7447: real time      3.7465
     EDDAV:  cpu time     26.9335: real time     26.9518
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0425: real time     31.0746

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.1873403E+03  (-0.8706197E+03)
 number of electron     761.9999961 magnetization      -0.0000001
 augmentation part        3.4977263 magnetization       0.2747240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11540.89741559
  -exchange      EXHF   =      2055.65511079
  -V(xc)+E(xc)   XCENC  =      1534.49955100
  PAW double counting   =     64806.20771899   -64308.21662056
  entropy T*S    EENTRO =        -0.06387173
  eigenvalues    EBANDS =     -4689.43855874
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1190.81697098 eV

  energy without entropy =    -1190.75309925  energy(sigma->0) =    -1190.78503511
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2830: real time      0.2967
    SETDIJ:  cpu time      3.8434: real time      3.8453
     EDDAV:  cpu time     27.1680: real time     27.1874
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3749: real time     31.4099

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.1331488E+03  (-0.3783415E+03)
 number of electron     761.9999961 magnetization       0.0000001
 augmentation part       -4.9618003 magnetization       0.6654910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11495.89360128
  -exchange      EXHF   =      2020.46496664
  -V(xc)+E(xc)   XCENC  =      1527.01053059
  PAW double counting   =     64470.73708515   -63978.69204109
  entropy T*S    EENTRO =        -0.04283765
  eigenvalues    EBANDS =     -4552.68939483
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1057.66817763 eV

  energy without entropy =    -1057.62533998  energy(sigma->0) =    -1057.64675881
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2962
    SETDIJ:  cpu time      3.8526: real time      3.8545
     EDDAV:  cpu time     27.3468: real time     27.3666
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5604: real time     31.5968

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7797638E+02  (-0.8559544E+02)
 number of electron     761.9999960 magnetization       0.0000000
 augmentation part      -13.6578355 magnetization       0.9860850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11458.22596010
  -exchange      EXHF   =      2047.82007067
  -V(xc)+E(xc)   XCENC  =      1528.13996838
  PAW double counting   =     64491.08955905   -63965.56349706
  entropy T*S    EENTRO =        -0.03694928
  eigenvalues    EBANDS =     -4574.35210306
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -979.69179655 eV

  energy without entropy =     -979.65484727  energy(sigma->0) =     -979.67332191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2967: real time      0.2968
    SETDIJ:  cpu time      3.6997: real time      3.7015
     EDDAV:  cpu time     27.4146: real time     27.4332
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4898: real time     31.5103

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1841211E+02  (-0.5638762E+02)
 number of electron     761.9999960 magnetization       0.0000000
 augmentation part       -4.8539945 magnetization       0.1182949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11479.95406193
  -exchange      EXHF   =      2088.30552982
  -V(xc)+E(xc)   XCENC  =      1536.62008009
  PAW double counting   =     64327.75256138   -63766.92394329
  entropy T*S    EENTRO =        -0.00228556
  eigenvalues    EBANDS =     -4655.33889773
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -998.10390237 eV

  energy without entropy =     -998.10161682  energy(sigma->0) =     -998.10275960
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2971
    SETDIJ:  cpu time      3.7595: real time      3.7607
     EDDAV:  cpu time     26.7965: real time     26.8173
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9194: real time     30.9568

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.1827886E+03  (-0.8751449E+03)
 number of electron     761.9999961 magnetization      -0.0000002
 augmentation part        5.9144237 magnetization      -0.0739899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11547.57584112
  -exchange      EXHF   =      2060.41154275
  -V(xc)+E(xc)   XCENC  =      1535.79157936
  PAW double counting   =     64750.71962076   -64251.00034698
  entropy T*S    EENTRO =        -0.10467453
  eigenvalues    EBANDS =     -4680.57151142
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1180.89251633 eV

  energy without entropy =    -1180.78784180  energy(sigma->0) =    -1180.84017906
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2938
    SETDIJ:  cpu time      3.7996: real time      3.8017
     EDDAV:  cpu time     27.2548: real time     27.2760
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4137: real time     31.4518

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.1661365E+03  (-0.2546809E+03)
 number of electron     761.9999960 magnetization       0.0000001
 augmentation part       -9.5581979 magnetization       0.0144439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11480.88277374
  -exchange      EXHF   =      2001.31200152
  -V(xc)+E(xc)   XCENC  =      1525.34875490
  PAW double counting   =     64317.48688901   -63825.85164017
  entropy T*S    EENTRO =        -0.02697139
  eigenvalues    EBANDS =     -4503.57937546
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.75600047 eV

  energy without entropy =    -1014.72902908  energy(sigma->0) =    -1014.74251478
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2966
    SETDIJ:  cpu time      3.8132: real time      3.8149
     EDDAV:  cpu time     27.1649: real time     27.1835
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3374: real time     31.3744

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.1158747E+02  (-0.8058419E+02)
 number of electron     761.9999960 magnetization      -0.0000001
 augmentation part      -13.5432407 magnetization       0.5338541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11433.45364448
  -exchange      EXHF   =      2054.82764722
  -V(xc)+E(xc)   XCENC  =      1527.95351427
  PAW double counting   =     64417.35336897   -63884.19503585
  entropy T*S    EENTRO =        -0.02446689
  eigenvalues    EBANDS =     -4637.06702692
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.16852883 eV

  energy without entropy =    -1003.14406194  energy(sigma->0) =    -1003.15629539
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2964
    SETDIJ:  cpu time      3.6925: real time      3.6943
     EDDAV:  cpu time     27.4877: real time     27.5074
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5386: real time     31.5771

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.7591507E+01  (-0.4068820E+02)
 number of electron     761.9999960 magnetization      -0.0000002
 augmentation part       -4.5696423 magnetization       0.1012504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11502.25474868
  -exchange      EXHF   =      2096.86133850
  -V(xc)+E(xc)   XCENC  =      1538.80220832
  PAW double counting   =     64131.82843183   -63566.92830209
  entropy T*S    EENTRO =        -0.03284872
  eigenvalues    EBANDS =     -4645.29021547
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -995.57702144 eV

  energy without entropy =     -995.54417272  energy(sigma->0) =     -995.56059708
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2972: real time      0.2974
    SETDIJ:  cpu time      3.7469: real time      3.7487
     EDDAV:  cpu time     26.7605: real time     26.7779
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0791: real time      0.0795
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.8861: real time     30.9059

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.2007303E+03  (-0.8516395E+03)
 number of electron     761.9999962 magnetization      -0.0000003
 augmentation part        4.4604684 magnetization      -0.1511923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11558.65882721
  -exchange      EXHF   =      2056.21710447
  -V(xc)+E(xc)   XCENC  =      1535.92754305
  PAW double counting   =     64591.40557635   -64090.89613504
  entropy T*S    EENTRO =        -0.09676696
  eigenvalues    EBANDS =     -4681.64289748
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1196.30728797 eV

  energy without entropy =    -1196.21052101  energy(sigma->0) =    -1196.25890449
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2958
    SETDIJ:  cpu time      3.8002: real time      3.8019
     EDDAV:  cpu time     27.5382: real time     27.5584
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.6967: real time     31.7356

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1960149E+03  (-0.1222165E+03)
 number of electron     761.9999960 magnetization      -0.0000001
 augmentation part      -13.3274489 magnetization       0.0203645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11473.33288340
  -exchange      EXHF   =      2004.32172205
  -V(xc)+E(xc)   XCENC  =      1525.76266507
  PAW double counting   =     64010.08749619   -63504.84670933
  entropy T*S    EENTRO =        -0.00003827
  eigenvalues    EBANDS =     -4513.72174216
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.29237499 eV

  energy without entropy =    -1000.29233672  energy(sigma->0) =    -1000.29235586
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2959
    SETDIJ:  cpu time      3.7947: real time      3.7960
     EDDAV:  cpu time     27.2149: real time     27.2341
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0928: real time      0.0928
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3999: real time     31.4211

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.1964859E+02  (-0.5115566E+02)
 number of electron     761.9999959 magnetization       0.0000000
 augmentation part      -14.4542620 magnetization      -0.0029257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11412.39628663
  -exchange      EXHF   =      2069.02271428
  -V(xc)+E(xc)   XCENC  =      1529.85481947
  PAW double counting   =     64121.18700535   -63571.32510726
  entropy T*S    EENTRO =        -0.01334936
  eigenvalues    EBANDS =     -4668.41069811
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -980.64378739 eV

  energy without entropy =     -980.63043804  energy(sigma->0) =     -980.63711271
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2952
    SETDIJ:  cpu time      3.6959: real time      3.6976
     EDDAV:  cpu time     27.1218: real time     27.1382
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1802: real time     31.2107

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1256148E+02  (-0.3266072E+02)
 number of electron     761.9999960 magnetization       0.0000001
 augmentation part       -4.9066092 magnetization      -0.0537157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11473.08553902
  -exchange      EXHF   =      2093.39994547
  -V(xc)+E(xc)   XCENC  =      1538.51530280
  PAW double counting   =     63808.84328712   -63235.01836363
  entropy T*S    EENTRO =        -0.04048886
  eigenvalues    EBANDS =     -4677.25652675
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -993.20526801 eV

  energy without entropy =     -993.16477915  energy(sigma->0) =     -993.18502358
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2959
    SETDIJ:  cpu time      3.7467: real time      3.7486
     EDDAV:  cpu time     26.9871: real time     27.0043
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0956: real time     31.1302

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.1913831E+03  (-0.8178852E+03)
 number of electron     761.9999962 magnetization       0.0000004
 augmentation part        3.2715480 magnetization      -0.3751169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11527.06821051
  -exchange      EXHF   =      2052.03705321
  -V(xc)+E(xc)   XCENC  =      1534.34694610
  PAW double counting   =     64105.58789457   -63591.56080839
  entropy T*S    EENTRO =        -0.08184336
  eigenvalues    EBANDS =     -4709.28654904
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1184.58840257 eV

  energy without entropy =    -1184.50655921  energy(sigma->0) =    -1184.54748089
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2846: real time      0.2966
    SETDIJ:  cpu time      3.8247: real time      3.8265
     EDDAV:  cpu time     27.0418: real time     27.0607
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2298: real time     31.2626

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.1726013E+03  (-0.1976289E+03)
 number of electron     761.9999961 magnetization      -0.0000000
 augmentation part      -11.9768639 magnetization       0.2039355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11470.83451430
  -exchange      EXHF   =      2011.84063267
  -V(xc)+E(xc)   XCENC  =      1525.53312322
  PAW double counting   =     63874.87212785   -63363.70914656
  entropy T*S    EENTRO =        -0.00026519
  eigenvalues    EBANDS =     -4541.12614708
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.98707454 eV

  energy without entropy =    -1011.98680935  energy(sigma->0) =    -1011.98694194
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2966
    SETDIJ:  cpu time      3.7875: real time      3.7887
     EDDAV:  cpu time     27.1657: real time     27.1856
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3133: real time     31.3496

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.1540272E+02  (-0.6086504E+02)
 number of electron     761.9999960 magnetization       0.0000001
 augmentation part      -14.2857201 magnetization       0.1037451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11419.98272103
  -exchange      EXHF   =      2063.65542294
  -V(xc)+E(xc)   XCENC  =      1529.16708084
  PAW double counting   =     64050.18752992   -63501.14402948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4669.90474957
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -996.58435154 eV

  energy without entropy =     -996.58435154  energy(sigma->0) =     -996.58435154
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2965: real time      0.2973
    SETDIJ:  cpu time      3.6987: real time      3.7007
     EDDAV:  cpu time     27.0563: real time     27.0756
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1322: real time     31.1542

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.9891802E+00  (-0.3896789E+02)
 number of electron     761.9999961 magnetization       0.0000001
 augmentation part       -4.9540310 magnetization      -0.0460303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11481.10177874
  -exchange      EXHF   =      2094.46510658
  -V(xc)+E(xc)   XCENC  =      1538.36101416
  PAW double counting   =     63787.56618727   -63213.28421265
  entropy T*S    EENTRO =        -0.03164080
  eigenvalues    EBANDS =     -4674.98532240
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -997.57353173 eV

  energy without entropy =     -997.54189093  energy(sigma->0) =     -997.55771133
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2939
    SETDIJ:  cpu time      3.7478: real time      3.7496
     EDDAV:  cpu time     26.8186: real time     26.8362
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9286: real time     30.9609

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.1870184E+03  (-0.8281318E+03)
 number of electron     761.9999962 magnetization       0.0000001
 augmentation part        6.6331705 magnetization      -0.6519300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11551.29047293
  -exchange      EXHF   =      2056.00787646
  -V(xc)+E(xc)   XCENC  =      1534.95792998
  PAW double counting   =     64180.66179618   -63668.32602062
  entropy T*S    EENTRO =        -0.10072792
  eigenvalues    EBANDS =     -4687.93938705
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1184.59189104 eV

  energy without entropy =    -1184.49116312  energy(sigma->0) =    -1184.54152708
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2823: real time      0.2965
    SETDIJ:  cpu time      3.8240: real time      3.8259
     EDDAV:  cpu time     27.1593: real time     27.1782
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3469: real time     31.3819

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.9614154E+02  (-0.4867045E+03)
 number of electron     761.9999961 magnetization      -0.0000001
 augmentation part       -3.7067980 magnetization      -0.0003204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11535.82085316
  -exchange      EXHF   =      2005.14419795
  -V(xc)+E(xc)   XCENC  =      1525.16877995
  PAW double counting   =     64065.57319371   -63573.30239470
  entropy T*S    EENTRO =        -0.02786443
  eigenvalues    EBANDS =     -4526.62252573
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1088.45035156 eV

  energy without entropy =    -1088.42248713  energy(sigma->0) =    -1088.43641935
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2836: real time      0.2964
    SETDIJ:  cpu time      3.8052: real time      3.8071
     EDDAV:  cpu time     27.1889: real time     27.2068
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0764: real time      0.0770
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.3564: real time     31.3896

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.9188505E+02  (-0.1110591E+03)
 number of electron     761.9999959 magnetization       0.0000002
 augmentation part      -12.6152047 magnetization       0.0829874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11471.35367449
  -exchange      EXHF   =      2043.82484903
  -V(xc)+E(xc)   XCENC  =      1526.69323109
  PAW double counting   =     64216.83863384   -63695.36802325
  entropy T*S    EENTRO =        -0.02717692
  eigenvalues    EBANDS =     -4568.61025746
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -996.56530329 eV

  energy without entropy =     -996.53812637  energy(sigma->0) =     -996.55171483
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2962
    SETDIJ:  cpu time      3.7178: real time      3.7196
     EDDAV:  cpu time     27.3413: real time     27.3612
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4190: real time     31.4568

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.7354054E+01  (-0.5686456E+02)
 number of electron     761.9999962 magnetization      -0.0000000
 augmentation part       -6.8479782 magnetization       0.5017057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11509.96166379
  -exchange      EXHF   =      2091.20441348
  -V(xc)+E(xc)   XCENC  =      1536.64818824
  PAW double counting   =     64186.42209918   -63631.38964519
  entropy T*S    EENTRO =        -0.00042583
  eigenvalues    EBANDS =     -4613.57133059
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -989.21124964 eV

  energy without entropy =     -989.21082381  energy(sigma->0) =     -989.21103672
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2966: real time      0.2966
    SETDIJ:  cpu time      3.8049: real time      3.8066
     EDDAV:  cpu time     26.9998: real time     27.0184
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1827: real time     31.2030

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1082489E+03  (-0.5659371E+03)
 number of electron     761.9999962 magnetization      -0.0000006
 augmentation part        3.3971366 magnetization       0.3332518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11572.69359722
  -exchange      EXHF   =      2073.29279198
  -V(xc)+E(xc)   XCENC  =      1538.17848694
  PAW double counting   =     64454.41332113   -63934.73184217
  entropy T*S    EENTRO =        -0.10210450
  eigenvalues    EBANDS =     -4607.25436271
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.46019169 eV

  energy without entropy =    -1097.35808719  energy(sigma->0) =    -1097.40913944
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2848: real time      0.2972
    SETDIJ:  cpu time      3.8188: real time      3.8207
     EDDAV:  cpu time     27.4997: real time     27.5193
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6830: real time     31.7169

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.7200518E+02  (-0.3135873E+03)
 number of electron     761.9999961 magnetization       0.0000009
 augmentation part       -4.2720020 magnetization       0.7141659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11532.14513561
  -exchange      EXHF   =      2010.90970762
  -V(xc)+E(xc)   XCENC  =      1528.62683880
  PAW double counting   =     64250.53560718   -63746.72329064
  entropy T*S    EENTRO =        -0.02338742
  eigenvalues    EBANDS =     -4488.07246747
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1025.45501268 eV

  energy without entropy =    -1025.43162526  energy(sigma->0) =    -1025.44331897
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7870: real time      3.7888
     EDDAV:  cpu time     26.6086: real time     26.6271
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7706: real time     30.7911

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.3903872E+02  (-0.1242799E+03)
 number of electron     761.9999960 magnetization      -0.0000003
 augmentation part      -12.4498374 magnetization       0.6009696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11462.54247652
  -exchange      EXHF   =      2039.98112918
  -V(xc)+E(xc)   XCENC  =      1527.79570905
  PAW double counting   =     64414.82332621   -63892.12847826
  entropy T*S    EENTRO =        -0.06283385
  eigenvalues    EBANDS =     -4565.71978793
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -986.41629729 eV

  energy without entropy =     -986.35346343  energy(sigma->0) =     -986.38488036
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2977
    SETDIJ:  cpu time      3.7180: real time      3.7198
     EDDAV:  cpu time     27.6710: real time     27.6897
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7480: real time     31.7869

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.6680538E+01  (-0.5558232E+02)
 number of electron     761.9999962 magnetization       0.0000002
 augmentation part       -6.4434428 magnetization       0.6101611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11470.56204064
  -exchange      EXHF   =      2080.43522302
  -V(xc)+E(xc)   XCENC  =      1534.60274508
  PAW double counting   =     64334.40066803   -63780.24095670
  entropy T*S    EENTRO =        -0.00042216
  eigenvalues    EBANDS =     -4643.16916653
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -993.09683504 eV

  energy without entropy =     -993.09641288  energy(sigma->0) =     -993.09662396
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2951
    SETDIJ:  cpu time      3.8263: real time      3.8279
     EDDAV:  cpu time     26.7007: real time     26.7204
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8889: real time     30.9237

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.1144112E+03  (-0.5358373E+03)
 number of electron     761.9999961 magnetization       0.0000001
 augmentation part        1.5831063 magnetization       0.4738387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11549.33073706
  -exchange      EXHF   =      2071.38187868
  -V(xc)+E(xc)   XCENC  =      1536.58332471
  PAW double counting   =     64523.68993678   -64002.87988100
  entropy T*S    EENTRO =        -0.04956779
  eigenvalues    EBANDS =     -4638.34010815
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1107.50803898 eV

  energy without entropy =    -1107.45847119  energy(sigma->0) =    -1107.48325509
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2826: real time      0.2968
    SETDIJ:  cpu time      3.8091: real time      3.8106
     EDDAV:  cpu time     26.4418: real time     26.4620
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.6156: real time     30.6516

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.2214603E+02  (-0.4534767E+03)
 number of electron     761.9999959 magnetization       0.0000001
 augmentation part       -3.5791646 magnetization       0.2061196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11549.30576462
  -exchange      EXHF   =      2029.93706500
  -V(xc)+E(xc)   XCENC  =      1530.95835901
  PAW double counting   =     64432.77148589   -63931.86879475
  entropy T*S    EENTRO =        -0.04888128
  eigenvalues    EBANDS =     -4549.24259440
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1085.36201029 eV

  energy without entropy =    -1085.31312902  energy(sigma->0) =    -1085.33756965
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2973: real time      0.2975
    SETDIJ:  cpu time      3.8056: real time      3.8076
     EDDAV:  cpu time     27.1246: real time     27.1446
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3063: real time     31.3285

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.1033301E+03  (-0.1066654E+03)
 number of electron     761.9999958 magnetization      -0.0000000
 augmentation part      -12.6369316 magnetization       0.5124264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11488.67030408
  -exchange      EXHF   =      2045.19339278
  -V(xc)+E(xc)   XCENC  =      1529.95871523
  PAW double counting   =     64405.23776073   -63880.17559134
  entropy T*S    EENTRO =        -0.01201243
  eigenvalues    EBANDS =     -4545.00098152
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -982.03190578 eV

  energy without entropy =     -982.01989335  energy(sigma->0) =     -982.02589956
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2946
    SETDIJ:  cpu time      3.7031: real time      3.7044
     EDDAV:  cpu time     27.1849: real time     27.2051
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2615: real time     31.2837

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.4520532E+01  (-0.3524294E+02)
 number of electron     761.9999960 magnetization       0.0000000
 augmentation part       -5.6273531 magnetization       0.4648015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11457.88693414
  -exchange      EXHF   =      2074.46102495
  -V(xc)+E(xc)   XCENC  =      1534.51182355
  PAW double counting   =     64313.13247081   -63756.32178358
  entropy T*S    EENTRO =        -0.00247713
  eigenvalues    EBANDS =     -4645.88367749
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -986.55243817 eV

  energy without entropy =     -986.54996104  energy(sigma->0) =     -986.55119961
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2878: real time      0.2964
    SETDIJ:  cpu time      3.7521: real time      3.7539
     EDDAV:  cpu time     27.0214: real time     27.0404
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1433: real time     31.1726

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.1884728E+03  (-0.7505238E+03)
 number of electron     761.9999960 magnetization       0.0000004
 augmentation part        1.8402137 magnetization      -0.3316888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11565.12457288
  -exchange      EXHF   =      2070.64786765
  -V(xc)+E(xc)   XCENC  =      1536.09106247
  PAW double counting   =     64639.95212616   -64128.56831081
  entropy T*S    EENTRO =        -0.07534308
  eigenvalues    EBANDS =     -4679.38519545
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.02525109 eV

  energy without entropy =    -1174.94990800  energy(sigma->0) =    -1174.98757955
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2974: real time      0.2978
    SETDIJ:  cpu time      3.8043: real time      3.8061
     EDDAV:  cpu time     27.1918: real time     27.2103
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0820: real time      0.0820
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3780: real time     31.3986

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.7547619E+02  (-0.4637872E+03)
 number of electron     761.9999959 magnetization      -0.0000001
 augmentation part       -3.5759748 magnetization       0.2600772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11553.19324717
  -exchange      EXHF   =      2029.26721956
  -V(xc)+E(xc)   XCENC  =      1530.19776273
  PAW double counting   =     64447.74365104   -63949.75876591
  entropy T*S    EENTRO =        -0.02824722
  eigenvalues    EBANDS =     -4555.21454697
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1099.54905908 eV

  energy without entropy =    -1099.52081186  energy(sigma->0) =    -1099.53493547
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2967
    SETDIJ:  cpu time      3.8093: real time      3.8107
     EDDAV:  cpu time     26.6717: real time     26.6900
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8432: real time     30.8773

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.1100108E+03  (-0.1370834E+03)
 number of electron     761.9999959 magnetization       0.0000003
 augmentation part      -13.2042001 magnetization       0.4861482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11487.76890235
  -exchange      EXHF   =      2045.70957131
  -V(xc)+E(xc)   XCENC  =      1529.42943058
  PAW double counting   =     64453.22858703   -63930.96510839
  entropy T*S    EENTRO =        -0.02796636
  eigenvalues    EBANDS =     -4550.58102539
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -989.53829871 eV

  energy without entropy =     -989.51033234  energy(sigma->0) =     -989.52431553
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2952
    SETDIJ:  cpu time      3.6986: real time      3.7004
     EDDAV:  cpu time     27.4501: real time     27.4717
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5071: real time     31.5472

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.1905961E+02  (-0.5145868E+02)
 number of electron     761.9999959 magnetization      -0.0000002
 augmentation part       -4.2308462 magnetization       0.2897165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11466.59702526
  -exchange      EXHF   =      2078.53958774
  -V(xc)+E(xc)   XCENC  =      1535.05187512
  PAW double counting   =     64338.76335666   -63781.43409165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4664.35872495
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.59790749 eV

  energy without entropy =    -1008.59790749  energy(sigma->0) =    -1008.59790749
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.7427: real time      3.7446
     EDDAV:  cpu time     26.6235: real time     26.6412
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7420: real time     30.7617

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1835908E+03  (-0.8874135E+03)
 number of electron     761.9999963 magnetization       0.0000011
 augmentation part        3.0679493 magnetization      -0.2856158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11586.82851545
  -exchange      EXHF   =      2068.82847644
  -V(xc)+E(xc)   XCENC  =      1535.97531140
  PAW double counting   =     64941.60024502   -64445.99936531
  entropy T*S    EENTRO =        -0.09660737
  eigenvalues    EBANDS =     -4657.10536974
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1192.18871015 eV

  energy without entropy =    -1192.09210278  energy(sigma->0) =    -1192.14040646
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2957
    SETDIJ:  cpu time      3.8228: real time      3.8246
     EDDAV:  cpu time     27.5260: real time     27.5466
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7077: real time     31.7461

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.1814423E+03  (-0.1636240E+03)
 number of electron     761.9999965 magnetization       0.0000007
 augmentation part      -11.2927156 magnetization       0.3877109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11517.96732648
  -exchange      EXHF   =      2015.40399591
  -V(xc)+E(xc)   XCENC  =      1527.54413581
  PAW double counting   =     64295.13558251   -63788.98132686
  entropy T*S    EENTRO =        -0.00551018
  eigenvalues    EBANDS =     -4493.31311455
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.74644899 eV

  energy without entropy =    -1010.74093880  energy(sigma->0) =    -1010.74369389
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2963
    SETDIJ:  cpu time      3.7932: real time      3.7952
     EDDAV:  cpu time     26.8893: real time     26.9092
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.0579: real time     31.0799

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2938188E+02  (-0.6573219E+02)
 number of electron     761.9999962 magnetization      -0.0000003
 augmentation part      -13.3572954 magnetization       0.8850493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11472.33023088
  -exchange      EXHF   =      2069.28999725
  -V(xc)+E(xc)   XCENC  =      1531.53328622
  PAW double counting   =     64349.43765817   -63806.12524701
  entropy T*S    EENTRO =        -0.01189380
  eigenvalues    EBANDS =     -4604.59525138
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.36456658 eV

  energy without entropy =     -981.35267278  energy(sigma->0) =     -981.35861968
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2965
    SETDIJ:  cpu time      3.6984: real time      3.6998
     EDDAV:  cpu time     27.3704: real time     27.3905
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4289: real time     31.4658

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.2069131E+02  (-0.5088986E+02)
 number of electron     761.9999961 magnetization       0.0000006
 augmentation part       -4.1503107 magnetization       0.1460915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11487.96261522
  -exchange      EXHF   =      2085.92235730
  -V(xc)+E(xc)   XCENC  =      1538.24967331
  PAW double counting   =     64052.44144156   -63485.37145634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4656.77238808
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.05587262 eV

  energy without entropy =    -1002.05587262  energy(sigma->0) =    -1002.05587262
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2960
    SETDIJ:  cpu time      3.7708: real time      3.7725
     EDDAV:  cpu time     26.7238: real time     26.7421
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0774: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8549: real time     30.8912

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.1671026E+03  (-0.8426906E+03)
 number of electron     761.9999964 magnetization      -0.0000034
 augmentation part        3.9682169 magnetization      -0.3464079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11543.83726872
  -exchange      EXHF   =      2051.12876167
  -V(xc)+E(xc)   XCENC  =      1534.25907867
  PAW double counting   =     64553.63194598   -64052.35367949
  entropy T*S    EENTRO =        -0.04108963
  eigenvalues    EBANDS =     -4663.38338214
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.15851881 eV

  energy without entropy =    -1169.11742918  energy(sigma->0) =    -1169.13797399
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.3027
    SETDIJ:  cpu time      3.8429: real time      3.8448
     EDDAV:  cpu time     27.1518: real time     27.1717
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     31.2781: real time     31.3207

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.1233103E+03  (-0.3034190E+03)
 number of electron     761.9999964 magnetization      -0.0000034
 augmentation part        3.9682169 magnetization      -0.3464079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54342.67584314
  -Hartree energ DENC   =    -11488.40567464
  -exchange      EXHF   =      2006.14714730
  -V(xc)+E(xc)   XCENC  =      1524.36603004
  PAW double counting   =     64111.21032203   -63612.12237393
  entropy T*S    EENTRO =        -0.03591449
  eigenvalues    EBANDS =     -4538.44488577
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1045.84823460 eV

  energy without entropy =    -1045.81232010  energy(sigma->0) =    -1045.83027735
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -71.2354       2 -71.3577       3 -71.1164       4 -71.4110       5 -67.5349
       6 -69.5928       7 -71.3683       8 -71.2738       9 -71.6067      10 -34.6825
      11 -70.1081      12 -72.4121      13 -71.2884      14 -63.8890      15 -72.3096
      16 -71.5305      17 -54.9657      18 -72.6580      19 -71.6488      20 -72.7420
      21 -75.0200      22 -70.8545      23 -71.8826      24 -71.6053      25 -70.9946
      26 -72.4913      27 -73.3903      28 -72.0007      29 -70.9554      30 -73.0441
      31 -71.9472      32 -71.2779      33 -72.3271      34 -66.3791      35 -62.6312
      36 -60.9526      37 -61.3986      38 -62.5284      39 -63.0866      40 -61.1149
      41 -62.0395      42 -61.4602      43 -62.6629      44 -64.1118      45 -62.6415
      46 -64.2543      47 -62.3353      48 -62.6057      49 -63.2048      50 -63.8941
      51 -62.2179      52 -62.3183      53 -62.7433      54 -61.7528      55 -60.2808
      56 -62.9829      57 -62.3637      58 -61.8611      59 -61.4938      60 -62.7481
      61 -61.5827      62 -61.6209      63 -65.2894      64 -61.9141      65 -60.5596
      66 -61.8045      67 -62.8165      68 -72.6618      69 -61.2928      70 -62.0833
      71 -63.1497      72 -62.5231      73 -61.3040      74 -64.1884      75 -65.7900
      76 -62.2446      77 -63.2401      78 -62.2278      79 -65.6673      80 -67.0710
      81 -62.8159      82 -62.1362      83 -62.5818      84 -62.1430      85 -61.2887
      86 -63.2281      87 -62.2361      88 -61.3749      89 -62.6916      90 -62.2495
      91 -62.1128      92 -62.5153      93 -61.9835      94 -61.8199      95 -61.9752



 E-fermi :   9.3503     XC(G=0):  -9.3446     alpha+bet :-16.8580

 Fermi energy:         9.3192836051

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8218      1.00000
      2     -31.0398      1.00000
      3     -30.3785      1.00000
      4     -30.3203      1.00000
      5     -30.2872      1.00000
      6     -30.2429      1.00000
      7     -30.0980      1.00000
      8     -30.0511      1.00000
      9     -29.7269      1.00000
     10     -29.6935      1.00000
     11     -29.5165      1.00000
     12     -29.3996      1.00000
     13     -29.3701      1.00000
     14     -29.3537      1.00000
     15     -29.1952      1.00000
     16     -29.1586      1.00000
     17     -29.0970      1.00000
     18     -29.0158      1.00000
     19     -28.9800      1.00000
     20     -28.9628      1.00000
     21     -28.9237      1.00000
     22     -28.8918      1.00000
     23     -28.8568      1.00000
     24     -28.8259      1.00000
     25     -28.7509      1.00000
     26     -28.6684      1.00000
     27     -28.5738      1.00000
     28     -28.0693      1.00000
     29     -27.1922      1.00000
     30     -24.5724      1.00000
     31     -20.7906      1.00000
     32     -20.2946      1.00000
     33     -19.9072      1.00000
     34     -18.6862      1.00000
     35     -18.0215      1.00000
     36     -17.8603      1.00000
     37     -17.2652      1.00000
     38     -17.0512      1.00000
     39     -17.0241      1.00000
     40     -16.9618      1.00000
     41     -16.8662      1.00000
     42     -16.7766      1.00000
     43     -16.6540      1.00000
     44     -16.5789      1.00000
     45     -16.4966      1.00000
     46     -16.3672      1.00000
     47     -16.3165      1.00000
     48     -16.2529      1.00000
     49     -16.1409      1.00000
     50     -16.0993      1.00000
     51     -16.0638      1.00000
     52     -16.0455      1.00000
     53     -15.9991      1.00000
     54     -15.9813      1.00000
     55     -15.9074      1.00000
     56     -15.7928      1.00000
     57     -15.7484      1.00000
     58     -15.7063      1.00000
     59     -15.6412      1.00000
     60     -15.6071      1.00000
     61     -15.4889      1.00000
     62     -15.4662      1.00000
     63     -15.3140      1.00000
     64     -15.2650      1.00000
     65     -15.2416      1.00000
     66     -15.1228      1.00000
     67     -15.0537      1.00000
     68     -14.9028      1.00000
     69     -14.8373      1.00000
     70     -14.7863      1.00000
     71     -14.7277      1.00000
     72     -14.6909      1.00000
     73     -14.5790      1.00000
     74     -14.5261      1.00000
     75     -14.4616      1.00000
     76     -14.3473      1.00000
     77     -14.3132      1.00000
     78     -14.2330      1.00000
     79     -14.1230      1.00000
     80     -14.0410      1.00000
     81     -13.9748      1.00000
     82     -13.9532      1.00000
     83     -13.8014      1.00000
     84     -13.6888      1.00000
     85     -13.5954      1.00000
     86     -13.4462      1.00000
     87     -13.3716      1.00000
     88     -13.3395      1.00000
     89     -13.1541      1.00000
     90     -13.0619      1.00000
     91     -12.9747      1.00000
     92     -12.8258      1.00000
     93     -12.8046      1.00000
     94     -12.6635      1.00000
     95     -12.6024      1.00000
     96     -12.4669      1.00000
     97     -12.3803      1.00000
     98     -12.2401      1.00000
     99     -12.0491      1.00000
    100     -11.8862      1.00000
    101     -11.7914      1.00000
    102     -11.7525      1.00000
    103     -11.6370      1.00000
    104     -11.6196      1.00000
    105     -11.5641      1.00000
    106     -11.5302      1.00000
    107     -11.4476      1.00000
    108     -11.3819      1.00000
    109     -11.3606      1.00000
    110     -11.3473      1.00000
    111     -11.2993      1.00000
    112     -11.2707      1.00000
    113     -11.2554      1.00000
    114     -11.2054      1.00000
    115     -11.1726      1.00000
    116     -11.1097      1.00000
    117     -11.0725      1.00000
    118     -11.0409      1.00000
    119     -10.9869      1.00000
    120     -10.9672      1.00000
    121     -10.9020      1.00000
    122     -10.8738      1.00000
    123     -10.7650      1.00000
    124     -10.7307      1.00000
    125     -10.7042      1.00000
    126     -10.6342      1.00000
    127     -10.5752      1.00000
    128     -10.5367      1.00000
    129     -10.5068      1.00000
    130     -10.4893      1.00000
    131     -10.4514      1.00000
    132     -10.4244      1.00000
    133     -10.3628      1.00000
    134     -10.3270      1.00000
    135     -10.2055      1.00000
    136     -10.1829      1.00000
    137     -10.1476      1.00000
    138     -10.1399      1.00000
    139     -10.0663      1.00000
    140      -9.9744      1.00000
    141      -9.8894      1.00000
    142      -9.8376      1.00000
    143      -9.8040      1.00000
    144      -9.7929      1.00000
    145      -9.6554      1.00000
    146      -9.6537      1.00000
    147      -9.5527      1.00000
    148      -9.5061      1.00000
    149      -9.4354      1.00000
    150      -9.3937      1.00000
    151      -9.3332      1.00000
    152      -9.2050      1.00000
    153      -9.1681      1.00000
    154      -9.1070      1.00000
    155      -9.0809      1.00000
    156      -9.0367      1.00000
    157      -8.9840      1.00000
    158      -8.9435      1.00000
    159      -8.9018      1.00000
    160      -8.8568      1.00000
    161      -8.7867      1.00000
    162      -8.7641      1.00000
    163      -8.7135      1.00000
    164      -8.6506      1.00000
    165      -8.6159      1.00000
    166      -8.5033      1.00000
    167      -8.4905      1.00000
    168      -8.4375      1.00000
    169      -8.3342      1.00000
    170      -8.3258      1.00000
    171      -8.2739      1.00000
    172      -8.2019      1.00000
    173      -8.0912      1.00000
    174      -8.0214      1.00000
    175      -7.9636      1.00000
    176      -7.8657      1.00000
    177      -7.8237      1.00000
    178      -7.7940      1.00000
    179      -7.4236      1.00000
    180      -7.2289      1.00000
    181      -7.2006      1.00000
    182      -6.9117      1.00000
    183      -6.4876      1.00000
    184      -6.4055      1.00000
    185      -6.1682      1.00000
    186      -5.1169      1.00000
    187      -4.9012      1.00000
    188      -3.9866      1.00000
    189      -3.6481      1.00000
    190      -3.1554      1.00000
    191      -2.9464      1.00000
    192      -2.7553      1.00000
    193      -2.4624      1.00000
    194      -1.9554      1.00000
    195      -1.2648      1.00000
    196      -0.9287      1.00000
    197      -0.7149      1.00000
    198      -0.5419      1.00000
    199      -0.4740      1.00000
    200      -0.4115      1.00000
    201      -0.3124      1.00000
    202      -0.2364      1.00000
    203      -0.2310      1.00000
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    211       0.2633      1.00000
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    213       0.4330      1.00000
    214       0.4723      1.00000
    215       0.4838      1.00000
    216       0.5193      1.00000
    217       0.5773      1.00000
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    244       1.4037      1.00000
    245       1.4266      1.00000
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    280       2.4704      1.00000
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    299       3.0113      1.00000
    300       3.0282      1.00000
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    304       3.1433      1.00000
    305       3.1631      1.00000
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    318       3.5306      1.00000
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    320       3.6232      1.00000
    321       3.6508      1.00000
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    330       3.8951      1.00000
    331       3.9172      1.00000
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    333       3.9633      1.00000
    334       4.0204      1.00000
    335       4.0551      1.00000
    336       4.0734      1.00000
    337       4.1044      1.00000
    338       4.1175      1.00000
    339       4.1510      1.00000
    340       4.1746      1.00000
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    349       4.4783      1.00000
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    355       4.6858      1.00000
    356       4.7064      1.00000
    357       4.7494      1.00000
    358       4.7828      1.00000
    359       4.8172      1.00000
    360       4.8588      1.00000
    361       4.9124      1.00000
    362       4.9350      1.00000
    363       4.9773      1.00000
    364       5.0000      1.00000
    365       5.0981      1.00000
    366       5.1556      1.00000
    367       5.2291      1.00000
    368       5.4130      1.00000
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    370       5.5321      1.00000
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    374       6.0441      1.00000
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    377       8.5466      1.00000
    378       8.6091      1.00000
    379       9.0266      1.00000
    380       9.1858      0.99992
    381       9.2831      0.84686
    382       9.3554      0.15322
    383       9.4997      0.00000
    384       9.5557      0.00000
    385       9.5779      0.00000
    386       9.5999      0.00000
    387       9.6110      0.00000
    388       9.6796      0.00000
    389       9.7187      0.00000
    390       9.7575      0.00000
    391       9.8032      0.00000
    392       9.8273      0.00000
    393       9.8552      0.00000
    394       9.8731      0.00000
    395       9.9353      0.00000
    396       9.9715      0.00000
    397       9.9791      0.00000
    398      10.0406      0.00000
    399      10.0821      0.00000
    400      10.1144      0.00000
    401      10.1680      0.00000
    402      10.1927      0.00000
    403      10.2208      0.00000
    404      10.2351      0.00000
    405      10.2861      0.00000
    406      10.3154      0.00000
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    413      10.5581      0.00000
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    415      10.6784      0.00000
    416      10.6960      0.00000
    417      10.7126      0.00000
    418      10.7368      0.00000
    419      10.7945      0.00000
    420      10.8067      0.00000
    421      10.8429      0.00000
    422      10.8862      0.00000
    423      10.9285      0.00000
    424      10.9606      0.00000
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    428      11.0491      0.00000
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    447      11.9146      0.00000
    448      12.1130      0.00000
    449      12.4438      0.00000
    450      12.5242      0.00000
    451      12.6219      0.00000
    452      12.8100      0.00000
    453      13.1668      0.00000
    454      13.3023      0.00000
    455      13.6857      0.00000
    456      13.9925      0.00000
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    458      14.5747      0.00000
    459      14.6458      0.00000
    460      14.7675      0.00000
    461      15.0947      0.00000
    462      15.5289      0.00000
    463      16.0770      0.00000
    464      16.2354      0.00000
 Fermi energy:         9.3503107899

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8767      1.00000
      2     -31.0378      1.00000
      3     -30.3677      1.00000
      4     -30.3525      1.00000
      5     -30.2353      1.00000
      6     -30.2076      1.00000
      7     -30.1113      1.00000
      8     -30.0261      1.00000
      9     -29.7256      1.00000
     10     -29.6930      1.00000
     11     -29.5252      1.00000
     12     -29.3968      1.00000
     13     -29.3700      1.00000
     14     -29.3582      1.00000
     15     -29.2001      1.00000
     16     -29.1447      1.00000
     17     -29.1011      1.00000
     18     -29.0120      1.00000
     19     -29.0046      1.00000
     20     -28.9933      1.00000
     21     -28.9524      1.00000
     22     -28.8592      1.00000
     23     -28.8365      1.00000
     24     -28.8126      1.00000
     25     -28.7446      1.00000
     26     -28.6476      1.00000
     27     -28.5565      1.00000
     28     -28.0737      1.00000
     29     -27.1985      1.00000
     30     -24.6895      1.00000
     31     -20.7822      1.00000
     32     -20.0078      1.00000
     33     -19.5717      1.00000
     34     -18.6823      1.00000
     35     -18.0197      1.00000
     36     -17.8175      1.00000
     37     -17.2553      1.00000
     38     -17.0472      1.00000
     39     -16.9729      1.00000
     40     -16.8789      1.00000
     41     -16.8535      1.00000
     42     -16.7064      1.00000
     43     -16.6206      1.00000
     44     -16.5702      1.00000
     45     -16.4829      1.00000
     46     -16.3599      1.00000
     47     -16.3054      1.00000
     48     -16.2597      1.00000
     49     -16.1408      1.00000
     50     -16.1027      1.00000
     51     -16.0589      1.00000
     52     -16.0378      1.00000
     53     -15.9947      1.00000
     54     -15.9711      1.00000
     55     -15.8988      1.00000
     56     -15.7876      1.00000
     57     -15.7361      1.00000
     58     -15.7088      1.00000
     59     -15.6359      1.00000
     60     -15.5811      1.00000
     61     -15.4854      1.00000
     62     -15.4480      1.00000
     63     -15.3263      1.00000
     64     -15.2634      1.00000
     65     -15.2539      1.00000
     66     -15.1170      1.00000
     67     -15.0594      1.00000
     68     -14.9161      1.00000
     69     -14.8336      1.00000
     70     -14.7742      1.00000
     71     -14.7327      1.00000
     72     -14.6966      1.00000
     73     -14.5660      1.00000
     74     -14.5321      1.00000
     75     -14.4598      1.00000
     76     -14.3954      1.00000
     77     -14.3192      1.00000
     78     -14.2788      1.00000
     79     -14.1392      1.00000
     80     -14.0428      1.00000
     81     -13.9743      1.00000
     82     -13.9435      1.00000
     83     -13.8052      1.00000
     84     -13.6897      1.00000
     85     -13.6425      1.00000
     86     -13.5050      1.00000
     87     -13.4189      1.00000
     88     -13.3556      1.00000
     89     -13.2380      1.00000
     90     -13.0709      1.00000
     91     -13.0044      1.00000
     92     -12.8498      1.00000
     93     -12.8420      1.00000
     94     -12.7169      1.00000
     95     -12.6583      1.00000
     96     -12.5414      1.00000
     97     -12.3976      1.00000
     98     -12.2667      1.00000
     99     -12.2445      1.00000
    100     -11.8843      1.00000
    101     -11.7871      1.00000
    102     -11.7409      1.00000
    103     -11.6414      1.00000
    104     -11.6207      1.00000
    105     -11.5848      1.00000
    106     -11.5232      1.00000
    107     -11.4292      1.00000
    108     -11.3774      1.00000
    109     -11.3614      1.00000
    110     -11.3441      1.00000
    111     -11.2928      1.00000
    112     -11.2678      1.00000
    113     -11.2497      1.00000
    114     -11.2043      1.00000
    115     -11.1664      1.00000
    116     -11.1084      1.00000
    117     -11.0705      1.00000
    118     -11.0393      1.00000
    119     -10.9894      1.00000
    120     -10.9638      1.00000
    121     -10.8953      1.00000
    122     -10.8689      1.00000
    123     -10.7584      1.00000
    124     -10.7252      1.00000
    125     -10.7009      1.00000
    126     -10.6283      1.00000
    127     -10.5669      1.00000
    128     -10.5285      1.00000
    129     -10.5143      1.00000
    130     -10.4883      1.00000
    131     -10.4597      1.00000
    132     -10.4249      1.00000
    133     -10.3572      1.00000
    134     -10.3219      1.00000
    135     -10.2125      1.00000
    136     -10.1838      1.00000
    137     -10.1475      1.00000
    138     -10.1410      1.00000
    139     -10.0614      1.00000
    140      -9.9741      1.00000
    141      -9.8941      1.00000
    142      -9.8558      1.00000
    143      -9.8088      1.00000
    144      -9.7683      1.00000
    145      -9.6647      1.00000
    146      -9.6583      1.00000
    147      -9.5590      1.00000
    148      -9.5154      1.00000
    149      -9.4397      1.00000
    150      -9.4011      1.00000
    151      -9.3329      1.00000
    152      -9.2042      1.00000
    153      -9.1665      1.00000
    154      -9.1079      1.00000
    155      -9.0835      1.00000
    156      -9.0399      1.00000
    157      -8.9857      1.00000
    158      -8.9502      1.00000
    159      -8.9021      1.00000
    160      -8.8719      1.00000
    161      -8.7913      1.00000
    162      -8.7542      1.00000
    163      -8.7174      1.00000
    164      -8.6533      1.00000
    165      -8.6227      1.00000
    166      -8.5080      1.00000
    167      -8.4914      1.00000
    168      -8.4369      1.00000
    169      -8.3326      1.00000
    170      -8.3207      1.00000
    171      -8.2689      1.00000
    172      -8.1954      1.00000
    173      -8.0916      1.00000
    174      -8.0185      1.00000
    175      -7.9545      1.00000
    176      -7.8632      1.00000
    177      -7.8238      1.00000
    178      -7.7904      1.00000
    179      -7.4212      1.00000
    180      -7.2318      1.00000
    181      -7.1994      1.00000
    182      -6.8974      1.00000
    183      -6.5842      1.00000
    184      -6.3941      1.00000
    185      -6.2005      1.00000
    186      -5.0951      1.00000
    187      -4.9488      1.00000
    188      -3.8618      1.00000
    189      -3.1943      1.00000
    190      -2.9456      1.00000
    191      -2.6652      1.00000
    192      -2.3054      1.00000
    193      -2.2366      1.00000
    194      -1.2404      1.00000
    195      -1.0854      1.00000
    196      -0.9690      1.00000
    197      -0.7694      1.00000
    198      -0.5197      1.00000
    199      -0.4605      1.00000
    200      -0.4046      1.00000
    201      -0.3040      1.00000
    202      -0.2169      1.00000
    203      -0.1932      1.00000
    204      -0.0982      1.00000
    205       0.0129      1.00000
    206       0.0492      1.00000
    207       0.1050      1.00000
    208       0.1375      1.00000
    209       0.1606      1.00000
    210       0.2686      1.00000
    211       0.3148      1.00000
    212       0.3529      1.00000
    213       0.4549      1.00000
    214       0.4937      1.00000
    215       0.4987      1.00000
    216       0.5510      1.00000
    217       0.5769      1.00000
    218       0.6283      1.00000
    219       0.6875      1.00000
    220       0.6984      1.00000
    221       0.7346      1.00000
    222       0.7458      1.00000
    223       0.7875      1.00000
    224       0.8038      1.00000
    225       0.8221      1.00000
    226       0.8601      1.00000
    227       0.9009      1.00000
    228       0.9290      1.00000
    229       0.9503      1.00000
    230       0.9954      1.00000
    231       1.0057      1.00000
    232       1.0402      1.00000
    233       1.0953      1.00000
    234       1.1197      1.00000
    235       1.1434      1.00000
    236       1.1887      1.00000
    237       1.2180      1.00000
    238       1.2306      1.00000
    239       1.2730      1.00000
    240       1.2877      1.00000
    241       1.3084      1.00000
    242       1.3629      1.00000
    243       1.3774      1.00000
    244       1.4101      1.00000
    245       1.4192      1.00000
    246       1.4514      1.00000
    247       1.5181      1.00000
    248       1.5437      1.00000
    249       1.5677      1.00000
    250       1.6101      1.00000
    251       1.6399      1.00000
    252       1.6706      1.00000
    253       1.6872      1.00000
    254       1.7405      1.00000
    255       1.7737      1.00000
    256       1.7907      1.00000
    257       1.8169      1.00000
    258       1.8431      1.00000
    259       1.8512      1.00000
    260       1.8696      1.00000
    261       1.9214      1.00000
    262       1.9509      1.00000
    263       1.9718      1.00000
    264       1.9990      1.00000
    265       2.0489      1.00000
    266       2.0518      1.00000
    267       2.0777      1.00000
    268       2.0895      1.00000
    269       2.1505      1.00000
    270       2.1652      1.00000
    271       2.2075      1.00000
    272       2.2278      1.00000
    273       2.2430      1.00000
    274       2.2718      1.00000
    275       2.2844      1.00000
    276       2.3728      1.00000
    277       2.3868      1.00000
    278       2.4189      1.00000
    279       2.4274      1.00000
    280       2.4922      1.00000
    281       2.5052      1.00000
    282       2.5111      1.00000
    283       2.5271      1.00000
    284       2.5482      1.00000
    285       2.5802      1.00000
    286       2.6020      1.00000
    287       2.6538      1.00000
    288       2.6669      1.00000
    289       2.7426      1.00000
    290       2.7578      1.00000
    291       2.7772      1.00000
    292       2.8249      1.00000
    293       2.8388      1.00000
    294       2.8832      1.00000
    295       2.8929      1.00000
    296       2.9030      1.00000
    297       2.9372      1.00000
    298       2.9492      1.00000
    299       2.9917      1.00000
    300       3.0199      1.00000
    301       3.0360      1.00000
    302       3.0716      1.00000
    303       3.0877      1.00000
    304       3.1139      1.00000
    305       3.1368      1.00000
    306       3.1986      1.00000
    307       3.2263      1.00000
    308       3.2664      1.00000
    309       3.2712      1.00000
    310       3.2987      1.00000
    311       3.3131      1.00000
    312       3.3429      1.00000
    313       3.3721      1.00000
    314       3.3752      1.00000
    315       3.4430      1.00000
    316       3.4561      1.00000
    317       3.4939      1.00000
    318       3.5125      1.00000
    319       3.5433      1.00000
    320       3.5820      1.00000
    321       3.5972      1.00000
    322       3.6806      1.00000
    323       3.6924      1.00000
    324       3.7219      1.00000
    325       3.7415      1.00000
    326       3.7736      1.00000
    327       3.8040      1.00000
    328       3.8376      1.00000
    329       3.8918      1.00000
    330       3.9196      1.00000
    331       3.9515      1.00000
    332       3.9634      1.00000
    333       4.0232      1.00000
    334       4.0352      1.00000
    335       4.0457      1.00000
    336       4.0688      1.00000
    337       4.1005      1.00000
    338       4.1348      1.00000
    339       4.1511      1.00000
    340       4.1943      1.00000
    341       4.2127      1.00000
    342       4.2349      1.00000
    343       4.2451      1.00000
    344       4.3055      1.00000
    345       4.3408      1.00000
    346       4.3876      1.00000
    347       4.4121      1.00000
    348       4.4166      1.00000
    349       4.4673      1.00000
    350       4.4914      1.00000
    351       4.5254      1.00000
    352       4.5800      1.00000
    353       4.6218      1.00000
    354       4.6446      1.00000
    355       4.6558      1.00000
    356       4.6690      1.00000
    357       4.7143      1.00000
    358       4.7414      1.00000
    359       4.7722      1.00000
    360       4.8177      1.00000
    361       4.8954      1.00000
    362       4.9071      1.00000
    363       4.9876      1.00000
    364       5.0484      1.00000
    365       5.0690      1.00000
    366       5.1188      1.00000
    367       5.1889      1.00000
    368       5.3174      1.00000
    369       5.3857      1.00000
    370       5.5282      1.00000
    371       5.6361      1.00000
    372       5.7922      1.00000
    373       5.9951      1.00000
    374       6.0736      1.00000
    375       6.6562      1.00000
    376       8.1641      1.00000
    377       8.4443      1.00000
    378       8.6245      1.00000
    379       9.0452      1.00000
    380       9.2335      0.99953
    381       9.3183      0.81767
    382       9.3830      0.17729
    383       9.4424      0.00460
    384       9.4606      0.00090
    385       9.5169      0.00000
    386       9.5680      0.00000
    387       9.6230      0.00000
    388       9.6401      0.00000
    389       9.6686      0.00000
    390       9.7341      0.00000
    391       9.7358      0.00000
    392       9.8024      0.00000
    393       9.8243      0.00000
    394       9.8480      0.00000
    395       9.9259      0.00000
    396       9.9397      0.00000
    397      10.0030      0.00000
    398      10.0468      0.00000
    399      10.0765      0.00000
    400      10.0925      0.00000
    401      10.1539      0.00000
    402      10.1981      0.00000
    403      10.2709      0.00000
    404      10.2880      0.00000
    405      10.3009      0.00000
    406      10.3418      0.00000
    407      10.3730      0.00000
    408      10.4068      0.00000
    409      10.4727      0.00000
    410      10.4854      0.00000
    411      10.5093      0.00000
    412      10.5500      0.00000
    413      10.5830      0.00000
    414      10.5993      0.00000
    415      10.6115      0.00000
    416      10.6445      0.00000
    417      10.6924      0.00000
    418      10.7032      0.00000
    419      10.7366      0.00000
    420      10.7777      0.00000
    421      10.8208      0.00000
    422      10.8318      0.00000
    423      10.8501      0.00000
    424      10.8927      0.00000
    425      10.9152      0.00000
    426      10.9467      0.00000
    427      10.9900      0.00000
    428      11.0220      0.00000
    429      11.0561      0.00000
    430      11.0899      0.00000
    431      11.1075      0.00000
    432      11.1434      0.00000
    433      11.1863      0.00000
    434      11.1985      0.00000
    435      11.2192      0.00000
    436      11.2925      0.00000
    437      11.3307      0.00000
    438      11.3875      0.00000
    439      11.4159      0.00000
    440      11.4498      0.00000
    441      11.4973      0.00000
    442      11.5087      0.00000
    443      11.5848      0.00000
    444      11.7324      0.00000
    445      11.7900      0.00000
    446      11.8854      0.00000
    447      11.9442      0.00000
    448      12.0916      0.00000
    449      12.1727      0.00000
    450      12.3956      0.00000
    451      12.6710      0.00000
    452      12.7519      0.00000
    453      13.4360      0.00000
    454      13.5546      0.00000
    455      13.8600      0.00000
    456      13.9998      0.00000
    457      14.1791      0.00000
    458      14.6086      0.00000
    459      14.8856      0.00000
    460      15.3138      0.00000
    461      15.7671      0.00000
    462      15.9050      0.00000
    463      16.0377      0.00000
    464      16.4085      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.395 -15.893   0.017  -0.021  -0.098  -0.005   0.016   0.061
-15.893   7.723  -0.011   0.009   0.049   0.007  -0.008  -0.037
  0.017  -0.011  10.163   0.037   0.001  -5.202  -0.033  -0.002
 -0.021   0.009   0.037  10.181  -0.012  -0.033  -5.212   0.011
 -0.098   0.049   0.001  -0.012  10.180  -0.002   0.011  -5.210
 -0.005   0.007  -5.202  -0.033  -0.002  14.117   0.027   0.001
  0.016  -0.008  -0.033  -5.212   0.011   0.027  14.124  -0.010
  0.061  -0.037  -0.002   0.011  -5.210   0.001  -0.010  14.120
  0.000  -0.000  -0.031  -0.001   0.006   0.014   0.000  -0.001
  0.021  -0.008  -0.006   0.006  -0.001   0.003  -0.001   0.000
  0.003  -0.001  -0.003  -0.006   0.016   0.000   0.004  -0.008
 -0.007   0.003  -0.001  -0.031  -0.006   0.000   0.014   0.003
  0.004  -0.002  -0.004   0.000  -0.028  -0.000   0.000   0.013
 -0.001   0.000   0.059   0.002  -0.012  -0.029  -0.002   0.002
 -0.044   0.017   0.012  -0.011   0.002  -0.007   0.001  -0.002
 -0.006   0.003   0.005   0.012  -0.030  -0.000  -0.009   0.016
  0.015  -0.006   0.002   0.060   0.011  -0.002  -0.030  -0.007
 -0.007   0.005   0.007  -0.000   0.054  -0.000  -0.000  -0.027
 -0.002   0.001   0.006   0.002   0.002   0.005  -0.002  -0.001
 -0.022   0.009   0.004   0.005  -0.002  -0.005  -0.003   0.008
 -0.003   0.001   0.002  -0.004   0.001   0.004   0.013  -0.001
  0.002  -0.001   0.004  -0.015  -0.001  -0.008   0.004   0.003
 -0.007   0.004   0.001   0.004   0.005  -0.001  -0.007  -0.000
  0.001  -0.001   0.007  -0.004   0.001  -0.012   0.005  -0.004
  0.004  -0.002  -0.005  -0.001  -0.015   0.001   0.000   0.009
 -0.002   0.001   0.006   0.002   0.002   0.005  -0.002  -0.001
 -0.021   0.009   0.004   0.005  -0.002  -0.005  -0.003   0.008
 -0.003   0.001   0.002  -0.004   0.001   0.004   0.013  -0.001
  0.002  -0.001   0.004  -0.015  -0.001  -0.007   0.004   0.003
 -0.007   0.004   0.001   0.004   0.005  -0.001  -0.006  -0.000
  0.001  -0.001   0.007  -0.003   0.001  -0.012   0.005  -0.004
  0.004  -0.002  -0.005  -0.001  -0.015   0.001   0.000   0.009
 pseudopotential strength for first ion, spin component:           2
 21.405 -15.901   0.017  -0.022  -0.098  -0.006   0.017   0.060
-15.901   7.729  -0.011   0.010   0.049   0.007  -0.008  -0.037
  0.017  -0.011  10.172   0.035   0.005  -5.208  -0.032  -0.004
 -0.022   0.010   0.035  10.188  -0.016  -0.032  -5.216   0.013
 -0.098   0.049   0.005  -0.016  10.187  -0.004   0.013  -5.214
 -0.006   0.007  -5.208  -0.032  -0.004  14.120   0.027   0.002
  0.017  -0.008  -0.032  -5.216   0.013   0.027  14.126  -0.010
  0.060  -0.037  -0.004   0.013  -5.214   0.002  -0.010  14.123
  0.002  -0.001  -0.031  -0.001   0.006   0.014   0.000  -0.001
  0.021  -0.008  -0.007   0.006  -0.001   0.004  -0.001   0.000
  0.003  -0.001  -0.003  -0.005   0.016   0.000   0.004  -0.007
 -0.009   0.004  -0.001  -0.031  -0.006   0.000   0.014   0.004
  0.003  -0.002  -0.004   0.000  -0.028  -0.000  -0.000   0.013
 -0.004   0.003   0.059   0.001  -0.012  -0.029  -0.001   0.002
 -0.043   0.016   0.013  -0.011   0.001  -0.008   0.001  -0.001
 -0.005   0.002   0.005   0.011  -0.030  -0.001  -0.008   0.015
  0.018  -0.008   0.001   0.060   0.012  -0.001  -0.030  -0.008
 -0.006   0.004   0.007  -0.001   0.054  -0.000   0.000  -0.027
 -0.001   0.000   0.006   0.001  -0.002   0.005  -0.001   0.002
 -0.022   0.009   0.001   0.001  -0.005  -0.004   0.001   0.009
 -0.003   0.001   0.004  -0.005  -0.001   0.002   0.013  -0.000
 -0.000  -0.001   0.005  -0.016  -0.000  -0.008   0.005   0.003
 -0.006   0.004  -0.001   0.002   0.006  -0.000  -0.006  -0.001
  0.001  -0.001   0.006  -0.004   0.001  -0.011   0.005  -0.005
  0.004  -0.002  -0.004   0.000  -0.014  -0.001  -0.000   0.007
 -0.001   0.000   0.005   0.001  -0.002   0.005  -0.001   0.002
 -0.022   0.009   0.001   0.001  -0.004  -0.004   0.001   0.009
 -0.003   0.001   0.004  -0.004  -0.001   0.002   0.013  -0.000
 -0.000  -0.001   0.005  -0.016  -0.000  -0.008   0.005   0.003
 -0.006   0.004  -0.001   0.002   0.006  -0.000  -0.006  -0.001
  0.001  -0.001   0.006  -0.004   0.001  -0.011   0.005  -0.005
  0.004  -0.002  -0.004   0.000  -0.014  -0.001  -0.000   0.007
 total augmentation occupancy for first ion, spin component:           1
  1.922  -0.269   0.003  -0.005  -0.012   0.002  -0.001  -0.003  -0.001  -0.009   0.002   0.005  -0.004  -0.000   0.003   0.001
 -0.269   0.868   0.034  -0.040  -0.081  -0.005   0.006   0.020   0.021   0.208   0.036  -0.059   0.035   0.003   0.042   0.008
  0.003   0.034   2.047  -0.001  -0.001  -0.072  -0.005  -0.000  -0.035  -0.024  -0.014  -0.050  -0.030   0.002   0.000  -0.001
 -0.005  -0.040  -0.001   2.049  -0.000  -0.005  -0.074   0.002  -0.052   0.008  -0.014  -0.053  -0.000  -0.001   0.001  -0.000
 -0.012  -0.081  -0.001  -0.000   2.052  -0.000   0.002  -0.076   0.007  -0.050   0.001  -0.011  -0.022  -0.000  -0.001  -0.000
  0.002  -0.005  -0.072  -0.005  -0.000   0.018   0.004  -0.000   0.020   0.008   0.003   0.036   0.006   0.004   0.001   0.001
 -0.001   0.006  -0.005  -0.074   0.002   0.004   0.020  -0.001   0.037  -0.000   0.001   0.032  -0.001   0.008  -0.000  -0.000
 -0.003   0.020  -0.000   0.002  -0.076  -0.000  -0.001   0.020  -0.002   0.036   0.005   0.001   0.004  -0.000   0.008   0.001
 -0.001   0.021  -0.035  -0.052   0.007   0.020   0.037  -0.002   0.875  -0.023  -0.001   0.197  -0.065   0.183  -0.005  -0.001
 -0.009   0.208  -0.024   0.008  -0.050   0.008  -0.000   0.036  -0.023   0.921   0.085   0.003  -0.026  -0.004   0.193   0.020
  0.002   0.036  -0.014  -0.014   0.001   0.003   0.001   0.005  -0.001   0.085   0.360   0.006   0.001  -0.001   0.019   0.069
  0.005  -0.059  -0.050  -0.053  -0.011   0.036   0.032   0.001   0.197   0.003   0.006   0.964  -0.037   0.041  -0.002  -0.001
 -0.004   0.035  -0.030  -0.000  -0.022   0.006  -0.001   0.004  -0.065  -0.026   0.001  -0.037   0.340  -0.015  -0.007  -0.001
 -0.000   0.003   0.002  -0.001  -0.000   0.004   0.008  -0.000   0.183  -0.004  -0.001   0.041  -0.015   0.041  -0.001  -0.000
  0.003   0.042   0.000   0.001  -0.001   0.001  -0.000   0.008  -0.005   0.193   0.019  -0.002  -0.007  -0.001   0.043   0.005
  0.001   0.008  -0.001  -0.000  -0.000   0.001  -0.000   0.001  -0.001   0.020   0.069  -0.001  -0.001  -0.000   0.005   0.014
 -0.002  -0.012  -0.001   0.002   0.001   0.008   0.006  -0.000   0.041  -0.001   0.000   0.205  -0.010   0.009  -0.001  -0.000
 -0.001   0.008  -0.004  -0.000  -0.000   0.001  -0.000   0.000  -0.015  -0.008  -0.001  -0.011   0.065  -0.004  -0.002  -0.000
  0.025  -0.042   0.135  -0.086  -0.029  -0.151  -0.023   0.039  -0.199   0.012   0.008  -0.625  -0.056  -0.039   0.008   0.005
 -0.010  -1.251   0.045   0.024  -0.107  -0.004  -0.000  -0.085  -0.115  -0.774  -0.315   0.137   0.016  -0.019  -0.170  -0.071
 -0.003  -0.037   0.059   0.109  -0.012  -0.128  -0.120   0.005  -0.312  -0.060  -0.013  -0.780  -0.019  -0.068  -0.008  -0.001
 -0.001   0.067  -0.002  -0.189   0.023   0.050   0.186  -0.023   0.712  -0.067  -0.000   0.220  -0.031   0.154  -0.016  -0.002
 -0.003  -0.442  -0.026  -0.075   0.099   0.008   0.027  -0.151  -0.015  -0.788  -0.417   0.042  -0.108  -0.003  -0.177  -0.081
 -0.001   0.035  -0.136   0.003  -0.059   0.044  -0.020   0.033  -0.029  -0.071   0.065  -0.095  -0.090  -0.006  -0.018   0.015
  0.016   0.236  -0.066  -0.035  -0.122   0.041   0.015   0.128  -0.181   0.613  -0.008   0.032  -0.127  -0.038   0.132   0.003
 -0.026   0.039  -0.218   0.061   0.042   0.180   0.034  -0.043   0.244   0.003  -0.002   0.696   0.066   0.047  -0.006  -0.004
 -0.001   1.376  -0.034  -0.024   0.058   0.001  -0.000   0.105   0.133   0.895   0.340  -0.139  -0.010   0.022   0.191   0.076
  0.003   0.047  -0.127  -0.168   0.017   0.153   0.140  -0.007   0.378   0.076   0.020   0.876   0.024   0.079   0.010   0.002
  0.002  -0.090   0.029   0.284  -0.043  -0.060  -0.218   0.030  -0.785   0.075   0.001  -0.277   0.039  -0.168   0.018   0.003
 -0.002   0.502   0.028   0.089  -0.162  -0.008  -0.031   0.173   0.007   0.866   0.473  -0.049   0.121   0.002   0.192   0.092
  0.003  -0.049   0.151  -0.012   0.078  -0.048   0.023  -0.039   0.024   0.057  -0.058   0.098   0.101   0.005   0.015  -0.014
 -0.013  -0.279   0.091   0.038   0.189  -0.049  -0.016  -0.150   0.191  -0.683   0.014  -0.049   0.144   0.040  -0.146  -0.002
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.001  -0.000  -0.001  -0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.001   0.001   0.001  -0.001   0.001   0.000   0.000  -0.001   0.002  -0.001   0.001  -0.001  -0.000   0.001   0.000   0.000
 -0.000   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000
 -0.001  -0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.001  -0.001  -0.001  -0.000  -0.002   0.000  -0.000   0.000
 -0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.001  -0.001   0.001   0.001  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001   0.002   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.001   0.001   0.001  -0.000   0.002  -0.000   0.001   0.000
  0.000  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.001   0.001  -0.002   0.000  -0.000   0.000   0.001  -0.000   0.000
  0.000   0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001   0.000  -0.000   0.001   0.001   0.000  -0.000   0.000
 -0.000  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002   0.002   0.000   0.001  -0.000
 -0.000  -0.000  -0.001  -0.002   0.001   0.000   0.001  -0.000   0.002   0.000   0.001   0.002   0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000
  0.000   0.035   0.003  -0.010  -0.029   0.000   0.006   0.008   0.022   0.012   0.015   0.013  -0.015   0.002   0.002   0.003
 -0.007   0.037  -0.067  -0.064  -0.033   0.023   0.020   0.012   0.073   0.094  -0.017   0.064   0.073   0.011   0.016  -0.001
 -0.002  -0.011   0.025   0.009  -0.016  -0.006  -0.003   0.007   0.023   0.053   0.005   0.011  -0.007   0.004   0.009   0.002
 -0.000   0.029   0.006  -0.009  -0.020  -0.002   0.003   0.007   0.011   0.042  -0.007   0.031   0.020   0.002   0.008  -0.003
 -0.001   0.000  -0.010  -0.018   0.010   0.003   0.006  -0.004   0.049   0.020  -0.005   0.021   0.004   0.008   0.004  -0.001
 -0.000   0.009  -0.028  -0.009  -0.002   0.010   0.004   0.000   0.028   0.025   0.004   0.024  -0.015   0.005   0.003   0.001
  0.003  -0.006  -0.029  -0.000   0.018   0.007  -0.000  -0.006  -0.046   0.036   0.021  -0.031   0.019  -0.007   0.006   0.005
 -0.000  -0.034  -0.003   0.010   0.028  -0.000  -0.005  -0.008  -0.020  -0.010  -0.013  -0.012   0.016  -0.002  -0.001  -0.002
  0.008  -0.031   0.064   0.062   0.031  -0.022  -0.020  -0.011  -0.068  -0.089   0.015  -0.061  -0.071  -0.010  -0.015   0.001
  0.002   0.012  -0.023  -0.008   0.014   0.006   0.003  -0.006  -0.023  -0.046  -0.005  -0.010   0.009  -0.004  -0.008  -0.002
 -0.001  -0.026  -0.006   0.007   0.018   0.002  -0.002  -0.007  -0.008  -0.038   0.002  -0.028  -0.022  -0.001  -0.008   0.002
  0.001   0.000   0.011   0.017  -0.009  -0.004  -0.006   0.004  -0.046  -0.018   0.007  -0.020  -0.005  -0.007  -0.004   0.002
  0.000  -0.008   0.027   0.009   0.001  -0.009  -0.004  -0.000  -0.026  -0.022  -0.003  -0.022   0.015  -0.005  -0.003  -0.001
 -0.003   0.005   0.029   0.002  -0.018  -0.007  -0.000   0.006   0.041  -0.036  -0.019   0.028  -0.017   0.006  -0.006  -0.004


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -34.29     18.82
 species Ce NT=   1 L=   0     0.990    -0.082
 species Ce NT=   1 L=   1     0.969     0.022
 species Ce NT=   1 L=   2     0.724    -0.768
 species Ce NT=   1 L=   3     0.960     0.965
 species O  NT=   2 L=   0     0.901    -0.968
 species O  NT=   2 L=   1     0.851    -0.935



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.033   5.844   1.097   0.942   9.916
    2        2.031   5.826   0.908   0.616   9.382
    3        2.024   5.844   0.970   0.856   9.694
    4        2.033   5.841   1.068   0.917   9.861
    5        2.148   5.850   0.882   0.767   9.647
    6        2.059   5.854   1.040   0.787   9.740
    7        2.035   5.830   0.953   0.785   9.603
    8        2.032   5.834   1.036   0.972   9.874
    9        2.080   5.743   1.470   1.297  10.591
   10        1.901   1.831   0.482   0.698   4.912
   11        2.043   5.840   0.935   0.727   9.545
   12        2.093   5.807   1.017   0.938   9.856
   13        2.039   5.821   1.099   1.020   9.980
   14        2.052   5.859   0.764   0.591   9.266
   15        2.041   5.860   1.101   1.013  10.015
   16        2.058   5.828   1.241   1.106  10.234
   17        1.987   5.326   0.609   0.352   8.273
   18        2.162   5.824   0.899   0.791   9.675
   19        2.028   5.841   1.001   0.915   9.786
   20        2.071   5.811   1.236   1.478  10.596
   21        2.135   5.788   0.929   2.005  10.858
   22        2.038   5.837   1.032   0.832   9.740
   23        2.040   5.847   1.137   0.936   9.960
   24        2.036   5.834   1.129   1.066  10.065
   25        2.047   5.847   1.144   1.019  10.057
   26        2.069   5.837   1.148   1.028  10.081
   27        2.145   5.833   1.150   4.159  13.287
   28        2.044   5.843   1.233   1.121  10.240
   29        2.041   5.831   0.853   0.689   9.415
   30        2.059   5.834   0.921   1.433  10.247
   31        2.036   5.846   1.076   0.948   9.905
   32        2.030   5.844   1.011   0.963   9.847
   33        1.683   4.133   0.000   0.000   5.816
   34        1.664   3.605   0.000   0.000   5.269
   35        1.600   3.441   0.000   0.000   5.041
   36        1.584   3.446   0.000   0.000   5.030
   37        1.589   3.441   0.000   0.000   5.029
   38        1.603   3.557   0.000   0.000   5.160
   39        1.600   3.502   0.000   0.000   5.102
   40        1.597   3.488   0.000   0.000   5.085
   41        1.595   3.546   0.000   0.000   5.141
   42        1.595   3.539   0.000   0.000   5.134
   43        1.596   3.612   0.000   0.000   5.208
   44        1.619   3.436   0.000   0.000   5.054
   45        1.598   3.533   0.000   0.000   5.131
   46        1.622   3.660   0.000   0.000   5.282
   47        1.593   3.516   0.000   0.000   5.109
   48        1.602   3.528   0.000   0.000   5.129
   49        1.604   3.533   0.000   0.000   5.137
   50        1.607   3.632   0.000   0.000   5.239
   51        1.598   3.598   0.000   0.000   5.196
   52        1.605   3.559   0.000   0.000   5.164
   53        1.602   3.583   0.000   0.000   5.185
   54        1.599   3.355   0.000   0.000   4.954
   55        1.567   3.344   0.000   0.000   4.911
   56        1.607   3.621   0.000   0.000   5.228
   57        1.597   3.516   0.000   0.000   5.113
   58        1.594   3.517   0.000   0.000   5.112
   59        1.593   3.526   0.000   0.000   5.119
   60        1.600   3.400   0.000   0.000   5.001
   61        1.593   3.492   0.000   0.000   5.085
   62        1.595   3.502   0.000   0.000   5.097
   63        1.622   3.461   0.000   0.000   5.083
   64        1.596   3.506   0.000   0.000   5.102
   65        1.574   3.323   0.000   0.000   4.897
   66        1.590   3.461   0.000   0.000   5.052
   67        1.606   3.582   0.000   0.000   5.188
   68        1.681   3.809   0.000   0.000   5.491
   69        1.591   3.565   0.000   0.000   5.156
   70        1.602   3.475   0.000   0.000   5.077
   71        1.603   3.582   0.000   0.000   5.186
   72        1.605   3.430   0.000   0.000   5.034
   73        1.594   3.413   0.000   0.000   5.007
   74        1.612   3.516   0.000   0.000   5.129
   75        1.625   3.422   0.000   0.000   5.047
   76        1.601   3.544   0.000   0.000   5.145
   77        1.621   3.551   0.000   0.000   5.172
   78        1.594   3.496   0.000   0.000   5.090
   79        1.636   3.547   0.000   0.000   5.183
   80        1.660   3.506   0.000   0.000   5.166
   81        1.600   3.593   0.000   0.000   5.192
   82        1.596   3.523   0.000   0.000   5.119
   83        1.592   3.466   0.000   0.000   5.058
   84        1.594   3.515   0.000   0.000   5.109
   85        1.593   3.468   0.000   0.000   5.061
   86        1.607   3.637   0.000   0.000   5.244
   87        1.600   3.592   0.000   0.000   5.191
   88        1.596   3.520   0.000   0.000   5.116
   89        1.605   3.525   0.000   0.000   5.131
   90        1.594   3.508   0.000   0.000   5.102
   91        1.594   3.527   0.000   0.000   5.121
   92        1.593   3.605   0.000   0.000   5.198
   93        1.590   3.543   0.000   0.000   5.133
   94        1.601   3.522   0.000   0.000   5.122
   95        1.589   3.549   0.000   0.000   5.138
--------------------------------------------------
tot        166.732 404.578  32.570  33.769 637.649



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000   0.000  -0.001  -0.009  -0.010
    2       -0.000   0.002  -0.003   0.000  -0.001
    3       -0.004   0.001  -0.002  -0.020  -0.026
    4       -0.002  -0.000  -0.001  -0.017  -0.020
    5        0.008   0.001  -0.003   0.014   0.020
    6        0.001  -0.001  -0.003  -0.026  -0.029
    7       -0.002   0.001  -0.001  -0.022  -0.023
    8       -0.001   0.001  -0.004  -0.024  -0.028
    9       -0.005  -0.007  -0.011   0.056   0.033
   10        0.001  -0.045  -0.002   0.034  -0.012
   11       -0.003   0.000  -0.002  -0.004  -0.008
   12       -0.020  -0.002   0.007   0.004  -0.011
   13       -0.007  -0.002   0.006   0.033   0.030
   14       -0.002   0.001  -0.005   0.041   0.035
   15        0.000   0.000   0.000   0.004   0.004
   16        0.002   0.003  -0.002   0.006   0.009
   17        0.019  -0.001  -0.018   0.000   0.000
   18       -0.003   0.002   0.003  -0.019  -0.016
   19        0.001  -0.001   0.003   0.042   0.044
   20       -0.004  -0.005  -0.008  -0.056  -0.074
   21       -0.012  -0.006  -0.018   0.136   0.099
   22        0.001  -0.002   0.006   0.041   0.046
   23       -0.000   0.000  -0.000   0.005   0.005
   24        0.000  -0.001  -0.001  -0.009  -0.011
   25       -0.002   0.011   0.014   0.056   0.078
   26       -0.002  -0.001  -0.002  -0.031  -0.035
   27        0.005  -0.003   0.007   0.028   0.037
   28        0.001  -0.001  -0.003  -0.038  -0.041
   29       -0.002   0.003  -0.003   0.008   0.005
   30       -0.001   0.001  -0.005  -0.255  -0.260
   31       -0.000  -0.001   0.000  -0.003  -0.003
   32        0.001  -0.001   0.010   0.079   0.090
   33       -0.000   0.132   0.000   0.000   0.132
   34        0.002  -0.008   0.000   0.000  -0.006
   35        0.001  -0.023   0.000   0.000  -0.022
   36        0.000  -0.001   0.000   0.000  -0.001
   37        0.000   0.015   0.000   0.000   0.016
   38        0.000   0.008   0.000   0.000   0.008
   39       -0.000  -0.007   0.000   0.000  -0.007
   40       -0.006  -0.326   0.000   0.000  -0.331
   41        0.000  -0.000   0.000   0.000  -0.000
   42       -0.001  -0.003   0.000   0.000  -0.004
   43       -0.000  -0.009   0.000   0.000  -0.009
   44       -0.001   0.007   0.000   0.000   0.006
   45        0.000   0.007   0.000   0.000   0.007
   46        0.000   0.001   0.000   0.000   0.001
   47       -0.000   0.001   0.000   0.000   0.001
   48        0.000  -0.003   0.000   0.000  -0.003
   49       -0.000   0.000   0.000   0.000   0.000
   50       -0.000   0.019   0.000   0.000   0.018
   51        0.001   0.003   0.000   0.000   0.004
   52       -0.000   0.002   0.000   0.000   0.002
   53       -0.000   0.003   0.000   0.000   0.003
   54        0.001   0.025   0.000   0.000   0.026
   55       -0.001   0.007   0.000   0.000   0.006
   56       -0.000  -0.002   0.000   0.000  -0.002
   57        0.001   0.005   0.000   0.000   0.006
   58       -0.000  -0.001   0.000   0.000  -0.001
   59        0.000   0.011   0.000   0.000   0.011
   60        0.001   0.003   0.000   0.000   0.004
   61        0.000   0.014   0.000   0.000   0.015
   62        0.000   0.014   0.000   0.000   0.014
   63        0.000   0.043   0.000   0.000   0.043
   64       -0.000   0.006   0.000   0.000   0.006
   65        0.000   0.024   0.000   0.000   0.025
   66       -0.000   0.018   0.000   0.000   0.018
   67        0.000   0.006   0.000   0.000   0.006
   68        0.001   0.115   0.000   0.000   0.116
   69       -0.000  -0.003   0.000   0.000  -0.003
   70        0.001   0.017   0.000   0.000   0.018
   71       -0.000  -0.000   0.000   0.000  -0.000
   72       -0.001  -0.012   0.000   0.000  -0.013
   73       -0.001  -0.016   0.000   0.000  -0.017
   74       -0.000  -0.003   0.000   0.000  -0.003
   75        0.004   0.231   0.000   0.000   0.235
   76        0.000   0.009   0.000   0.000   0.009
   77       -0.000  -0.014   0.000   0.000  -0.014
   78        0.001   0.013   0.000   0.000   0.014
   79        0.001   0.008   0.000   0.000   0.010
   80        0.002  -0.002   0.000   0.000  -0.001
   81        0.000   0.002   0.000   0.000   0.002
   82       -0.000  -0.012   0.000   0.000  -0.012
   83        0.000  -0.008   0.000   0.000  -0.008
   84       -0.000  -0.013   0.000   0.000  -0.014
   85       -0.005  -0.201   0.000   0.000  -0.206
   86       -0.001  -0.002   0.000   0.000  -0.003
   87       -0.000  -0.003   0.000   0.000  -0.003
   88       -0.000  -0.006   0.000   0.000  -0.006
   89        0.001   0.018   0.000   0.000   0.019
   90        0.001  -0.000   0.000   0.000   0.000
   91       -0.000  -0.001   0.000   0.000  -0.001
   92       -0.000  -0.001   0.000   0.000  -0.002
   93       -0.000  -0.005   0.000   0.000  -0.005
   94       -0.000  -0.004   0.000   0.000  -0.005
   95        0.000  -0.003   0.000   0.000  -0.003
--------------------------------------------------
tot         -0.032   0.043  -0.043   0.054   0.022

    CHARGE:  cpu time      0.0757: real time      0.0757
    FORLOC:  cpu time      0.0147: real time      0.0147
    FORHF :  cpu time     56.9279: real time     56.9605
    FORNL :  cpu time      0.6441: real time      0.6448
    STRESS:  cpu time      1.9428: real time      1.9438
    FORCOR:  cpu time      0.2719: real time      0.2723
    FORHAR:  cpu time      0.0244: real time      0.0244
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -17803.56299-18053.99921-18485.51715   928.71929   551.92237   -17.35800
  Hartree  4118.66780  3999.67812  3679.90126   468.43424   187.59847   -28.89142
  E(xc)   -2779.75645 -2779.50091 -2780.84096     1.15265     0.68229     0.20989
  Local   -2443.96398 -2008.44710 -1387.16701 -1410.11641  -711.03049    49.22730
  n-local   712.88741   677.72020   720.97047     0.14196    -0.52669    -2.31198
  augment  -361.57677  -379.46418  -367.28551     4.19761     7.14287    -4.69444
  Kinetic 15355.37913 15344.52769 15323.07009    20.64527    30.19942    -6.10791
  Fock    -1012.24394  -992.64638  -996.99889   -15.55893   -15.98884     1.88116
  -------------------------------------------------------------------------------------
  Total     146.00231   168.04032    66.30439    -2.38431    49.99940    -8.04540
  in kB     189.28056   217.85112    85.95845    -3.09107    64.82031   -10.43023
  external pressure =      164.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.267E+02 -.232E+02 -.709E+02   0.169E+02 0.231E+02 0.639E+02   -.210E+01 0.264E+00 -.295E+00   0.145E+02 -.164E+01 0.783E+01
   -.101E+03 -.226E+02 -.129E+03   0.921E+02 -.450E+02 0.656E+02   0.152E+01 -.120E+01 0.718E+00   0.803E+01 0.671E+02 0.621E+02
   -.149E+03 0.379E+00 -.168E+02   0.155E+03 -.191E+01 0.232E+02   0.236E+01 0.828E+00 0.135E+01   -.485E+01 -.728E+00 -.111E+02
   0.698E+02 -.609E+02 0.922E+01   -.639E+02 0.513E+02 -.162E+02   0.748E+00 0.152E+00 -.677E+00   -.985E+01 0.816E+01 0.935E+01
   0.804E+02 -.874E+02 -.161E+03   -.584E+02 0.925E+02 0.156E+03   -.776E+00 -.234E+00 0.183E+01   -.236E+02 -.477E+01 0.350E+01
   0.236E+02 0.509E+02 -.218E+03   -.108E+03 -.565E+02 0.155E+03   -.252E+01 -.217E+01 0.707E+00   0.854E+02 0.893E+01 0.616E+02
   -.229E+02 -.328E+02 -.495E+02   0.218E+02 0.909E+02 -.107E+02   0.742E-01 0.264E+01 -.186E+01   0.312E+01 -.597E+02 0.624E+02
   0.584E+02 -.151E+03 0.470E+02   -.587E+02 0.156E+03 -.380E+02   -.148E+01 0.229E+01 0.124E+01   0.307E+01 -.741E+01 -.103E+02
   0.206E+03 -.320E+03 0.869E+02   -.249E+03 0.311E+03 -.678E+02   -.398E+01 0.600E+00 -.760E+00   0.468E+02 0.107E+02 -.233E+02
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 -----------------------------------------------------------------------------------------------
   -.155E+02 0.259E+02 -.365E+02   0.289E-12 0.224E-12 0.576E-12   -.106E+02 0.128E+02 -.116E+02   0.175E+02 -.356E+02 0.580E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.40105      0.22024     10.69768         2.095836     -1.643495      0.325744
      8.05082      2.96520     -0.01499         1.359275     -1.941068     -0.523362
      7.96905      0.09745      2.45572         4.638923     -1.206711     -2.971914
      0.05422      0.15230     10.43386        -2.875056     -1.350308      1.091366
      2.59001      2.77671     -0.21202        -2.576345     -0.185292      0.691431
      5.70724      5.41178     -0.04802        -2.164606      0.662925     -0.172566
      7.98150      7.88488     10.60123         2.454529      1.680917     -0.267255
      2.68792     10.65194      2.52169         0.837978      0.668758      0.447752
      5.32561      2.54896      3.37878        -1.893572      3.195146     -5.615572
      8.12173      5.35405      2.30123         4.719028     -0.023792     -0.327742
      5.40666     10.51214      5.25567        -1.188134     -0.562397      2.594956
      7.89684      2.43728      5.44853         2.136173      2.716539     -3.648891
      8.02116      0.02373      7.91695         0.054658     -2.439161      0.543498
      0.13382      5.44519      0.10006        -3.517825     -1.036218     -1.722604
      2.67889      8.02397      0.14929         4.942509      0.324877     -3.028332
      0.26435      2.54923      2.52277        -4.695482     -1.768644      1.730085
      2.51565      5.53219      3.59340         0.002818     -5.295409    -10.005493
      5.36875      7.92660      2.90129         2.019053      0.161521     -4.880083
      0.14174      0.05300      5.36156        -2.533378     -2.120132     -0.563117
      2.81352      2.46025      5.33729        -2.626026     -0.680924      4.736574
      5.16329      5.50429      5.66025         5.798816      1.203101      2.024821
      7.80413      8.06144      5.10909         7.650699     -1.076334      2.305334
      2.88026      0.08174      8.31463        -0.621444     -3.175302     -4.336497
      5.24493      2.72572      8.15478         1.130314     -1.307131     -1.463365
      7.95001      5.28651      7.79442         3.106324      4.024542      3.495548
      0.28813      8.02193      2.38790        -8.249604      3.036707      0.961831
      0.29703      5.60061      5.13119       -16.269674      0.838865     11.325126
      2.61699      8.39680      5.48952        -0.473331     -0.598764      3.148106
     -0.06088      2.78713      7.93394         0.975011      0.934691     -0.096207
      2.72531      5.51832      8.32810        -1.829786      0.117226     -1.060819
      5.35322      8.02859      8.13114         0.940698      1.801010      0.913184
      0.07107      8.09454      8.22236        -2.048868     -1.846575     -3.152029
      9.32125      4.29167      4.41798        -0.056897     -2.075958     -0.140355
      1.11958      7.12797      3.99280        -6.801411      9.715394      3.776489
      1.41208      4.45766      6.58928        -0.147418     -2.296058      1.116921
      6.81994      6.50241      4.12083         1.096204     -1.780138     -6.217048
      9.51055      9.41570      4.04197        -0.139250      0.174430     -0.475477
      1.63118      1.11434      4.36303        -1.383931      0.145513     -3.528240
      6.70067      4.04126      6.78876        -2.880390     -0.726279     -1.916720
      9.24782      6.97604      6.73278         1.518596     -0.878209     -0.383362
      1.29141      9.45936      6.68124        -0.378875      0.702162      1.318517
      9.32331      4.39528      9.45508         0.398714     -4.700678      2.222957
      1.36418      6.90190      9.59706        -0.307715     -2.043241     -0.105151
      1.46353      3.85119      1.50155        -0.404636      1.412699     -4.741417
      3.77810      9.28543      3.88151         4.066604      0.097441      0.095716
      6.49142      1.15981      3.62672         1.662478     -1.770444      3.589924
      3.90210      7.04248      6.95089         0.661692     -3.077449      0.710959
      6.64521      9.51003      6.93796        -0.338933     -1.635941     -2.905091
      9.49251      1.52044      6.30741         1.217809     -1.864072      3.192658
      4.03210      3.91648      9.51537        -1.219838      1.843779     -3.280221
      6.63970      6.43936      9.07724         0.627701      1.601431      2.018223
      9.68404      9.11343      9.56528        -0.733540     -0.377611     -2.249208
      1.40484      1.43692      8.86320        -1.312295      1.027603      4.189545
      6.61103      4.03032      1.33265         8.695980      6.048828      1.201066
      9.29959      6.85907      1.49954        -5.462402     -8.672505      1.292840
      1.53245      9.28627      1.30492        -1.378731      1.057484      0.021759
      4.17728      1.41964      6.94164        -1.586315     -1.176253     -1.357113
      4.25657      9.33283      9.37577        -2.030576      0.392759      0.023959
      6.99954      1.51707      9.41855        -1.728197      1.353510      0.029766
      4.12826      6.66848      1.57856         1.400424      1.403456     -1.059560
      6.89577      9.49215      1.18322        -0.054145     -0.955796      0.627646
      9.56522      1.47312      1.29104        -3.250264      1.220382     -2.289210
      3.83636      1.27956      1.30082        -1.767591     -0.690247      0.761359
      6.47327      1.39841      1.29633         2.464538      0.698774     -0.185295
      9.63818      4.00490      1.55707        -8.629883      8.870807      1.722883
      9.43749      1.51020      3.84225         0.389253     -1.766288     -1.261584
      1.05676      1.38243      1.03239         4.679692     -1.056657     -1.138523
      4.19496      3.85365      1.18164         1.114505     -1.504789     -0.289602
      6.59645      6.98530      1.11591         3.338947     -4.185645      2.451636
      9.49192      9.76380      1.01542         0.646279     -1.594675      1.611981
      3.92889      0.98076      4.24396         2.144754      0.723654     -0.509816
      6.83122      3.78182      3.59587         2.085963      3.811908     -1.215619
      9.31669      6.71998      4.06302        -1.928174     -1.664535     -5.106548
      6.54464      1.26017      6.47516         0.134622     -1.070388      0.408447
      9.19408      4.24708      6.47270         2.187367     -1.036491      4.402864
      9.20893      1.15728      9.02039         4.655944      2.100695      1.162653
      1.56232      6.64600      1.30270        -4.426401      0.164990     -2.139136
      4.08236      9.60032      1.19181        -0.472595     -2.145826      1.178606
      1.08839      3.71970      4.11948        -2.086179     -4.630685      2.127756
      3.96960      6.86769      4.33121        11.066790      8.383967      3.950297
      6.81980      9.57485      3.85087        -1.565703     -2.311551      1.146560
      1.37585      1.62792      6.69092         0.232810     -0.116510     -1.282800
      3.87887      3.93678      6.47395         0.820486      0.123738      1.670615
      6.79812      6.81734      6.62188        -1.712795      0.480685     -0.310043
      9.32987      9.17167      6.77785         0.388662      1.992835      0.319034
      3.89430      1.43466      9.41568         1.507491      0.185891      1.077500
      6.51749      3.85782      9.17332         2.646930      2.792069      3.266135
      9.17162      6.47603      9.32658         1.835750      3.805349      2.855240
      1.56519      9.43866      4.07292        -2.891873      1.131229     -1.730563
      1.46808      6.68502      7.00838        -1.280425      2.451713     -0.054633
      3.99282      9.32999      6.80671         0.664894      2.400821     -1.498250
      1.10386      4.10313      9.26958         1.587954      0.797101      1.816385
      4.25159      6.72266      9.71517        -1.399520     -0.721301     -1.201340
      6.59093      9.90952      9.38435         2.317061     -3.295405     -0.938257
      1.51087      9.54161      9.46687         0.200496     -0.400638     -0.348219
 -----------------------------------------------------------------------------------
    total drift:                              -14.883787      7.108322     10.927488


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1045.84823460 eV

  energy  without entropy=    -1045.81232010  energy(sigma->0) =    -1045.83027735

 d Force = 0.4755460E+00[-0.200E+00, 0.115E+01]  d Energy =-0.9276825E+01 0.975E+01
 d Force = 0.6383762E+02[ 0.583E+02, 0.694E+02]  d Ewald  = 0.6380130E+02 0.363E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      4.0941: real time      4.0959


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0692
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64552.38 KBytes
  max/ min on nodes  :       4803.56       3699.12

    ORTHCH:  cpu time      0.2125: real time      0.2125
     LOOP+:  cpu time   1318.7833: real time   1320.1432


--------------------------------------- Ionic step        6  -------------------------------------------




--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2684: real time      0.2684
    SETDIJ:  cpu time      3.8224: real time      3.8244
     EDDAV:  cpu time     26.8171: real time     26.8347
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9881: real time     31.0077

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.7021170E+03  (-0.1647853E+04)
 number of electron     761.9999982 magnetization      -0.0000006
 augmentation part       -5.4582630 magnetization      -0.2658640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -11950.04750530
  -exchange      EXHF   =      2027.44047650
  -V(xc)+E(xc)   XCENC  =      1526.16485327
  PAW double counting   =     64226.71000810   -63694.36712727
  entropy T*S    EENTRO =        -0.04705173
  eigenvalues    EBANDS =     -4161.55496625
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -467.04156450 eV

  energy without entropy =     -466.99451277  energy(sigma->0) =     -467.01803863
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2963
    SETDIJ:  cpu time      3.7992: real time      3.8011
     EDDAV:  cpu time     27.5111: real time     27.5300
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6691: real time     31.7070

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.5075121E+03  (-0.5487931E+03)
 number of electron     761.9999992 magnetization       0.0000003
 augmentation part       -1.9288735 magnetization      -0.1728800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -11637.49463861
  -exchange      EXHF   =      1999.86702078
  -V(xc)+E(xc)   XCENC  =      1514.33264176
  PAW double counting   =     66252.14709649   -65720.12772799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4941.93780485
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -974.55366425 eV

  energy without entropy =     -974.55366425  energy(sigma->0) =     -974.55366425
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2963
    SETDIJ:  cpu time      3.7622: real time      3.7639
     EDDAV:  cpu time     26.6674: real time     26.6869
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7897: real time     30.8273

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1106820E+03  (-0.5133726E+03)
 number of electron     761.9999997 magnetization      -0.0000004
 augmentation part        1.9514160 magnetization      -0.6169509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12014.35955203
  -exchange      EXHF   =      2079.58131182
  -V(xc)+E(xc)   XCENC  =      1528.20894639
  PAW double counting   =     67274.86380951   -66772.76784847
  entropy T*S    EENTRO =        -0.06780947
  eigenvalues    EBANDS =     -4739.35426788
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1085.23566197 eV

  energy without entropy =    -1085.16785250  energy(sigma->0) =    -1085.20175724
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2955
    SETDIJ:  cpu time      3.8033: real time      3.8052
     EDDAV:  cpu time     27.3347: real time     27.3539
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5021: real time     31.5366

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.5520859E+02  (-0.3070378E+03)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part       -2.0647188 magnetization      -0.5687073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12090.88821573
  -exchange      EXHF   =      2057.63060487
  -V(xc)+E(xc)   XCENC  =      1533.11289902
  PAW double counting   =     66611.95404741   -66107.69962604
  entropy T*S    EENTRO =        -0.10563250
  eigenvalues    EBANDS =     -4592.69090075
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1030.02707557 eV

  energy without entropy =    -1029.92144307  energy(sigma->0) =    -1029.97425932
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2956
    SETDIJ:  cpu time      3.8087: real time      3.8101
     EDDAV:  cpu time     27.5409: real time     27.5612
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0878: real time      0.0879
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7217: real time     31.7574

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.5409282E+02  (-0.7175240E+02)
 number of electron     762.0000004 magnetization      -0.0000002
 augmentation part      -11.7923615 magnetization      -0.0452797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12083.03620904
  -exchange      EXHF   =      2046.73905995
  -V(xc)+E(xc)   XCENC  =      1533.17717677
  PAW double counting   =     66391.53627696   -65866.15174246
  entropy T*S    EENTRO =        -0.02945192
  eigenvalues    EBANDS =     -4556.82911528
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -975.93425685 eV

  energy without entropy =     -975.90480493  energy(sigma->0) =     -975.91953089
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2961
    SETDIJ:  cpu time      3.7082: real time      3.7103
     EDDAV:  cpu time     27.4893: real time     27.5090
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0777: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5736: real time     31.5963

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.3717000E+01  (-0.4611070E+02)
 number of electron     762.0000007 magnetization      -0.0000002
 augmentation part       -9.6662063 magnetization      -0.2034956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12094.65702137
  -exchange      EXHF   =      2081.66267642
  -V(xc)+E(xc)   XCENC  =      1537.68604624
  PAW double counting   =     66289.57272873   -65735.77506531
  entropy T*S    EENTRO =        -0.00076607
  eigenvalues    EBANDS =     -4616.79960358
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -979.65125678 eV

  energy without entropy =     -979.65049071  energy(sigma->0) =     -979.65087374
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2953
    SETDIJ:  cpu time      3.8045: real time      3.8063
     EDDAV:  cpu time     27.2963: real time     27.3160
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4608: real time     31.4988

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.5478049E+01  (-0.1273606E+03)
 number of electron     762.0000007 magnetization      -0.0000001
 augmentation part       -8.8985134 magnetization      -0.4240472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12039.63797442
  -exchange      EXHF   =      2064.43606369
  -V(xc)+E(xc)   XCENC  =      1536.74406178
  PAW double counting   =     66094.30504284   -65540.90510449
  entropy T*S    EENTRO =        -0.07183934
  eigenvalues    EBANDS =     -4658.65930444
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -985.12930621 eV

  energy without entropy =     -985.05746688  energy(sigma->0) =     -985.09338654
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2951
    SETDIJ:  cpu time      3.6984: real time      3.7002
     EDDAV:  cpu time     27.5035: real time     27.5230
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5671: real time     31.6009

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.4354402E+01  (-0.5785659E+02)
 number of electron     762.0000007 magnetization      -0.0000000
 augmentation part      -11.1786842 magnetization      -0.1587495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12020.36218973
  -exchange      EXHF   =      2050.90236184
  -V(xc)+E(xc)   XCENC  =      1533.68490443
  PAW double counting   =     65853.62018296   -65295.83405249
  entropy T*S    EENTRO =        -0.05444730
  eigenvalues    EBANDS =     -4670.10021562
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -989.48370776 eV

  energy without entropy =     -989.42926046  energy(sigma->0) =     -989.45648411
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2951
    SETDIJ:  cpu time      3.7233: real time      3.7250
     EDDAV:  cpu time     28.0819: real time     28.0996
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1670: real time     32.2000

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.8001362E+01  (-0.1813543E+02)
 number of electron     762.0000006 magnetization      -0.0000001
 augmentation part      -12.9697681 magnetization      -0.0477343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12028.26960645
  -exchange      EXHF   =      2063.52778214
  -V(xc)+E(xc)   XCENC  =      1534.24947500
  PAW double counting   =     65693.57822214   -65123.15494451
  entropy T*S    EENTRO =        -0.04454066
  eigenvalues    EBANDS =     -4680.02848192
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.48234610 eV

  energy without entropy =     -981.43780544  energy(sigma->0) =     -981.46007577
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2976
    SETDIJ:  cpu time      3.7018: real time      3.7035
     EDDAV:  cpu time     28.2100: real time     28.2297
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2740: real time     32.3109

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.9010760E+01  (-0.2845614E+02)
 number of electron     762.0000007 magnetization      -0.0000001
 augmentation part       -5.3258702 magnetization      -0.1532686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12072.46165743
  -exchange      EXHF   =      2079.61800876
  -V(xc)+E(xc)   XCENC  =      1537.84042305
  PAW double counting   =     65438.18313855   -64857.11740782
  entropy T*S    EENTRO =        -0.00550181
  eigenvalues    EBANDS =     -4675.20985791
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -990.49310644 eV

  energy without entropy =     -990.48760463  energy(sigma->0) =     -990.49035554
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2944: real time      0.2946
    SETDIJ:  cpu time      3.7544: real time      3.7564
     EDDAV:  cpu time     27.2667: real time     27.2868
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3971: real time     31.4193

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.1867510E+03  (-0.7933805E+03)
 number of electron     762.0000007 magnetization       0.0000001
 augmentation part        0.9565034 magnetization       0.6043535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12057.24109572
  -exchange      EXHF   =      2055.12953714
  -V(xc)+E(xc)   XCENC  =      1536.52865180
  PAW double counting   =     65540.18931537   -65014.31587182
  entropy T*S    EENTRO =        -0.04305194
  eigenvalues    EBANDS =     -4796.15136898
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1177.24413598 eV

  energy without entropy =    -1177.20108404  energy(sigma->0) =    -1177.22261001
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2962
    SETDIJ:  cpu time      3.8056: real time      3.8075
     EDDAV:  cpu time     27.3505: real time     27.3691
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5169: real time     31.5532

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1562538E+03  (-0.1601716E+03)
 number of electron     762.0000008 magnetization       0.0000000
 augmentation part      -13.0688996 magnetization       0.4419441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12082.23614555
  -exchange      EXHF   =      2022.03483323
  -V(xc)+E(xc)   XCENC  =      1528.30412432
  PAW double counting   =     65382.03086430   -64854.40296273
  entropy T*S    EENTRO =        -0.06848433
  eigenvalues    EBANDS =     -4575.31228435
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.99030693 eV

  energy without entropy =    -1020.92182260  energy(sigma->0) =    -1020.95606477
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.7815: real time      3.7836
     EDDAV:  cpu time     27.8641: real time     27.8847
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0224: real time     32.0452

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.3200283E+02  (-0.4363642E+02)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -14.1771458 magnetization       0.0097116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12083.90016842
  -exchange      EXHF   =      2077.70974915
  -V(xc)+E(xc)   XCENC  =      1533.44393943
  PAW double counting   =     65619.56750039   -65058.60328859
  entropy T*S    EENTRO =        -0.01186635
  eigenvalues    EBANDS =     -4635.85308642
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -988.98747264 eV

  energy without entropy =     -988.97560629  energy(sigma->0) =     -988.98153947
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2950
    SETDIJ:  cpu time      3.7011: real time      3.7030
     EDDAV:  cpu time     27.6042: real time     27.6243
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6634: real time     31.7017

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.1051872E+02  (-0.4229244E+02)
 number of electron     762.0000008 magnetization      -0.0000004
 augmentation part       -4.9033894 magnetization      -0.0005477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12121.50875556
  -exchange      EXHF   =      2090.79156772
  -V(xc)+E(xc)   XCENC  =      1540.11090132
  PAW double counting   =     65391.36631809   -64810.83609313
  entropy T*S    EENTRO =        -0.00253713
  eigenvalues    EBANDS =     -4648.08733813
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -999.50618865 eV

  energy without entropy =     -999.50365152  energy(sigma->0) =     -999.50492008
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2966
    SETDIJ:  cpu time      3.7431: real time      3.7450
     EDDAV:  cpu time     26.9244: real time     26.9437
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0805: real time      0.0805
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0309: real time     31.0683

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.1748956E+03  (-0.8288078E+03)
 number of electron     762.0000008 magnetization       0.0000001
 augmentation part        2.0723055 magnetization       0.0649074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12046.39176775
  -exchange      EXHF   =      2045.30608822
  -V(xc)+E(xc)   XCENC  =      1535.86185717
  PAW double counting   =     65489.92901684   -64972.46397112
  entropy T*S    EENTRO =        -0.07476616
  eigenvalues    EBANDS =     -4785.22801638
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.40181102 eV

  energy without entropy =    -1174.32704486  energy(sigma->0) =    -1174.36442794
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2964
    SETDIJ:  cpu time      3.8031: real time      3.8051
     EDDAV:  cpu time     27.4140: real time     27.4328
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5765: real time     31.6139

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1801009E+03  (-0.1282900E+03)
 number of electron     762.0000008 magnetization      -0.0000002
 augmentation part      -12.4284918 magnetization      -0.2088474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12040.07224980
  -exchange      EXHF   =      2009.28708646
  -V(xc)+E(xc)   XCENC  =      1525.32141364
  PAW double counting   =     65123.51531546   -64601.52545713
  entropy T*S    EENTRO =        -0.03298778
  eigenvalues    EBANDS =     -4569.45382782
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -994.30095880 eV

  energy without entropy =     -994.26797103  energy(sigma->0) =     -994.28446492
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2959
    SETDIJ:  cpu time      3.7941: real time      3.7960
     EDDAV:  cpu time     27.4401: real time     27.4588
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5931: real time     31.6316

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.1943636E+02  (-0.6693036E+02)
 number of electron     762.0000007 magnetization       0.0000001
 augmentation part      -14.6710352 magnetization      -0.0130664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12046.58097967
  -exchange      EXHF   =      2072.55154350
  -V(xc)+E(xc)   XCENC  =      1530.59560106
  PAW double counting   =     65522.62423380   -64964.93571060
  entropy T*S    EENTRO =        -0.00221420
  eigenvalues    EBANDS =     -4647.77682101
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -974.86459896 eV

  energy without entropy =     -974.86238476  energy(sigma->0) =     -974.86349186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2964
    SETDIJ:  cpu time      3.7123: real time      3.7136
     EDDAV:  cpu time     28.0040: real time     28.0239
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0912: real time     32.1130

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.2856467E+02  (-0.4680239E+02)
 number of electron     762.0000008 magnetization       0.0000002
 augmentation part       -4.4377270 magnetization      -0.1125475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12124.43423974
  -exchange      EXHF   =      2099.63292363
  -V(xc)+E(xc)   XCENC  =      1540.60884025
  PAW double counting   =     65302.11548914   -64722.70892252
  entropy T*S    EENTRO =        -0.00000007
  eigenvalues    EBANDS =     -4657.30310467
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.42926581 eV

  energy without entropy =    -1003.42926574  energy(sigma->0) =    -1003.42926578
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2956
    SETDIJ:  cpu time      3.7468: real time      3.7483
     EDDAV:  cpu time     26.7957: real time     26.8149
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9048: real time     30.9400

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.1617596E+03  (-0.8624277E+03)
 number of electron     762.0000007 magnetization       0.0000002
 augmentation part        5.4317837 magnetization       0.3436694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12054.57644386
  -exchange      EXHF   =      2044.07085313
  -V(xc)+E(xc)   XCENC  =      1536.09979490
  PAW double counting   =     65402.37878022   -64889.90312792
  entropy T*S    EENTRO =        -0.04829869
  eigenvalues    EBANDS =     -4761.87015522
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1165.18884928 eV

  energy without entropy =    -1165.14055059  energy(sigma->0) =    -1165.16469993
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2935
    SETDIJ:  cpu time      3.8307: real time      3.8323
     EDDAV:  cpu time     27.1223: real time     27.1424
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3130: real time     31.3493

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.1624590E+03  (-0.2683062E+03)
 number of electron     762.0000008 magnetization       0.0000002
 augmentation part      -10.5024527 magnetization       1.0799520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12069.39752493
  -exchange      EXHF   =      1998.33210330
  -V(xc)+E(xc)   XCENC  =      1523.83652321
  PAW double counting   =     65064.55990164   -64560.10099707
  entropy T*S    EENTRO =        -0.04819677
  eigenvalues    EBANDS =     -4518.57141036
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.72985282 eV

  energy without entropy =    -1002.68165605  energy(sigma->0) =    -1002.70575443
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2961
    SETDIJ:  cpu time      3.7861: real time      3.7881
     EDDAV:  cpu time     27.7898: real time     27.8085
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9363: real time     31.9717

 eigenvalue-minimisations  :  3144
 total energy-change (2. order) : 0.1310483E+02  (-0.1011095E+03)
 number of electron     762.0000007 magnetization       0.0000001
 augmentation part      -14.1356052 magnetization       0.3060807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12021.44367654
  -exchange      EXHF   =      2056.24989677
  -V(xc)+E(xc)   XCENC  =      1527.35213892
  PAW double counting   =     65440.97794695   -64895.16647710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4656.25459746
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -989.62502029 eV

  energy without entropy =     -989.62502029  energy(sigma->0) =     -989.62502029
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2965
    SETDIJ:  cpu time      3.7003: real time      3.7020
     EDDAV:  cpu time     27.1588: real time     27.1776
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2180: real time     31.2552

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.1901571E+02  (-0.3070979E+02)
 number of electron     762.0000007 magnetization       0.0000001
 augmentation part      -12.1504935 magnetization       0.7530241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12126.98924994
  -exchange      EXHF   =      2107.42927870
  -V(xc)+E(xc)   XCENC  =      1540.87426167
  PAW double counting   =     65261.65057259   -64690.22633034
  entropy T*S    EENTRO =        -0.00085358
  eigenvalues    EBANDS =     -4622.00673988
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -970.60931261 eV

  energy without entropy =     -970.60845903  energy(sigma->0) =     -970.60888582
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2963
    SETDIJ:  cpu time      3.6987: real time      3.7005
     EDDAV:  cpu time     27.5108: real time     27.5297
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5846: real time     31.6055

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.6087982E+01  (-0.2229722E+02)
 number of electron     762.0000007 magnetization       0.0000001
 augmentation part      -10.7914353 magnetization       0.5094439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12063.65223259
  -exchange      EXHF   =      2069.86542569
  -V(xc)+E(xc)   XCENC  =      1540.01205307
  PAW double counting   =     64881.58333865   -64306.05005100
  entropy T*S    EENTRO =        -0.03612959
  eigenvalues    EBANDS =     -4657.07944714
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -976.69729475 eV

  energy without entropy =     -976.66116516  energy(sigma->0) =     -976.67922995
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2835: real time      0.2967
    SETDIJ:  cpu time      3.6966: real time      3.6981
     EDDAV:  cpu time     26.7132: real time     26.7331
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0807: real time      0.0807
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7764: real time     30.8111

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.2030435E+01  (-0.2015835E+02)
 number of electron     762.0000007 magnetization       0.0000001
 augmentation part      -13.0844683 magnetization       0.2838089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12001.52456437
  -exchange      EXHF   =      2047.47354110
  -V(xc)+E(xc)   XCENC  =      1533.64248103
  PAW double counting   =     64801.13424021   -64226.01430531
  entropy T*S    EENTRO =        -0.06005825
  eigenvalues    EBANDS =     -4687.97794261
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -974.66686005 eV

  energy without entropy =     -974.60680179  energy(sigma->0) =     -974.63683092
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2960: real time      0.2970
    SETDIJ:  cpu time      3.7002: real time      3.7016
     EDDAV:  cpu time     28.3265: real time     28.3475
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.4015: real time     32.4248

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.6413661E+01  (-0.1155153E+02)
 number of electron     762.0000007 magnetization       0.0000001
 augmentation part      -12.0732721 magnetization       0.2720996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12003.73430842
  -exchange      EXHF   =      2065.03584877
  -V(xc)+E(xc)   XCENC  =      1533.65669944
  PAW double counting   =     64888.30214116   -64305.20771749
  entropy T*S    EENTRO =        -0.00265011
  eigenvalues    EBANDS =     -4717.79028288
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.08052136 eV

  energy without entropy =     -981.07787125  energy(sigma->0) =     -981.07919631
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2959
    SETDIJ:  cpu time      3.7925: real time      3.7944
     EDDAV:  cpu time     27.1928: real time     27.2113
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3448: real time     31.3827

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.2754039E+01  (-0.8026366E+02)
 number of electron     762.0000007 magnetization       0.0000001
 augmentation part      -11.9385191 magnetization       0.6097533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12021.27020926
  -exchange      EXHF   =      2079.34713833
  -V(xc)+E(xc)   XCENC  =      1537.07426902
  PAW double counting   =     64804.54517133   -64226.20266645
  entropy T*S    EENTRO =        -0.07533084
  eigenvalues    EBANDS =     -4715.91268015
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -983.83455987 eV

  energy without entropy =     -983.75922903  energy(sigma->0) =     -983.79689445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2959
    SETDIJ:  cpu time      3.7044: real time      3.7063
     EDDAV:  cpu time     27.4129: real time     27.4330
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4771: real time     31.5152

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.3501486E+01  (-0.1912218E+02)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -12.2828521 magnetization       0.5745395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12038.10412799
  -exchange      EXHF   =      2064.34594072
  -V(xc)+E(xc)   XCENC  =      1536.16971901
  PAW double counting   =     64789.54139098   -64207.18772636
  entropy T*S    EENTRO =        -0.05068254
  eigenvalues    EBANDS =     -4690.71030787
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -987.33604589 eV

  energy without entropy =     -987.28536335  energy(sigma->0) =     -987.31070462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2951
    SETDIJ:  cpu time      3.7011: real time      3.7030
     EDDAV:  cpu time     26.8539: real time     26.8718
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0801
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9174: real time     30.9523

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1232858E+02  (-0.2164260E+02)
 number of electron     762.0000007 magnetization       0.0000001
 augmentation part      -13.4864845 magnetization       0.3695632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12055.06575419
  -exchange      EXHF   =      2067.10120918
  -V(xc)+E(xc)   XCENC  =      1535.84736845
  PAW double counting   =     64866.14599409   -64282.23223083
  entropy T*S    EENTRO =        -0.04911304
  eigenvalues    EBANDS =     -4665.41468485
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -975.00746302 eV

  energy without entropy =     -974.95834997  energy(sigma->0) =     -974.98290650
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2952
    SETDIJ:  cpu time      3.6978: real time      3.6997
     EDDAV:  cpu time     28.1531: real time     28.1724
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2250: real time     32.2464

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.1938363E+02  (-0.2470014E+02)
 number of electron     762.0000007 magnetization      -0.0000004
 augmentation part       -6.1502927 magnetization       0.1363864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12065.65195851
  -exchange      EXHF   =      2070.57903741
  -V(xc)+E(xc)   XCENC  =      1536.37538270
  PAW double counting   =     64886.77922123   -64297.45980914
  entropy T*S    EENTRO =        -0.00924577
  eigenvalues    EBANDS =     -4683.66347383
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -994.39109776 eV

  energy without entropy =     -994.38185199  energy(sigma->0) =     -994.38647487
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2963: real time      0.2965
    SETDIJ:  cpu time      3.7536: real time      3.7553
     EDDAV:  cpu time     26.8569: real time     26.8760
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9890: real time     31.0099

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.1797074E+03  (-0.8393753E+03)
 number of electron     762.0000007 magnetization      -0.0000000
 augmentation part        2.1465857 magnetization      -0.1402000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12074.09333950
  -exchange      EXHF   =      2058.09197864
  -V(xc)+E(xc)   XCENC  =      1536.14224606
  PAW double counting   =     65197.42381738   -64666.00830647
  entropy T*S    EENTRO =        -0.12423444
  eigenvalues    EBANDS =     -4784.19035988
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.09845005 eV

  energy without entropy =    -1173.97421561  energy(sigma->0) =    -1174.03633283
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2969
    SETDIJ:  cpu time      3.7976: real time      3.7995
     EDDAV:  cpu time     27.5844: real time     27.6039
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.7426: real time     31.7813

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.1545073E+03  (-0.1387481E+03)
 number of electron     762.0000007 magnetization      -0.0000003
 augmentation part      -13.8854884 magnetization      -0.1343629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12087.95440710
  -exchange      EXHF   =      2012.98722579
  -V(xc)+E(xc)   XCENC  =      1526.78960802
  PAW double counting   =     65110.01743229   -64580.03678667
  entropy T*S    EENTRO =        -0.01985713
  eigenvalues    EBANDS =     -4560.03415223
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.59118887 eV

  energy without entropy =    -1019.57133174  energy(sigma->0) =    -1019.58126030
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2969: real time      0.2970
    SETDIJ:  cpu time      3.7817: real time      3.7836
     EDDAV:  cpu time     26.9232: real time     26.9421
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0825: real time     31.1035

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.3190981E+02  (-0.3795481E+02)
 number of electron     762.0000006 magnetization       0.0000000
 augmentation part      -15.2820469 magnetization      -0.0914877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12086.73664268
  -exchange      EXHF   =      2081.31873101
  -V(xc)+E(xc)   XCENC  =      1532.91212156
  PAW double counting   =     65451.83336044   -64888.17451042
  entropy T*S    EENTRO =        -0.00000645
  eigenvalues    EBANDS =     -4637.49418462
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -987.68138300 eV

  energy without entropy =     -987.68137656  energy(sigma->0) =     -987.68137978
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2958
    SETDIJ:  cpu time      3.6939: real time      3.6958
     EDDAV:  cpu time     27.5569: real time     27.5764
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6092: real time     31.6470

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.1151382E+02  (-0.4309849E+02)
 number of electron     762.0000009 magnetization      -0.0000004
 augmentation part       -5.0044649 magnetization       0.0255098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12130.71376102
  -exchange      EXHF   =      2096.65848065
  -V(xc)+E(xc)   XCENC  =      1540.73217831
  PAW double counting   =     65255.02066105   -64670.78543732
  entropy T*S    EENTRO =        -0.00146096
  eigenvalues    EBANDS =     -4648.76560715
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -999.19519828 eV

  energy without entropy =     -999.19373732  energy(sigma->0) =     -999.19446780
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2955
    SETDIJ:  cpu time      3.7356: real time      3.7368
     EDDAV:  cpu time     26.6834: real time     26.7045
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0937: real time      0.0937
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7954: real time     30.8331

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1827995E+03  (-0.8447275E+03)
 number of electron     762.0000009 magnetization      -0.0000001
 augmentation part        1.7478529 magnetization      -0.3572662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12063.58873786
  -exchange      EXHF   =      2046.44703197
  -V(xc)+E(xc)   XCENC  =      1535.94857064
  PAW double counting   =     65397.70742267   -64880.50867162
  entropy T*S    EENTRO =        -0.07120597
  eigenvalues    EBANDS =     -4776.58880753
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1181.99464955 eV

  energy without entropy =    -1181.92344357  energy(sigma->0) =    -1181.95904656
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2832: real time      0.2944
    SETDIJ:  cpu time      3.8083: real time      3.8103
     EDDAV:  cpu time     27.1108: real time     27.1306
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2832: real time     31.3162

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.1734609E+03  (-0.1094290E+03)
 number of electron     762.0000008 magnetization      -0.0000000
 augmentation part      -14.1103315 magnetization      -0.1538950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12044.09170469
  -exchange      EXHF   =      2009.93803779
  -V(xc)+E(xc)   XCENC  =      1525.34606432
  PAW double counting   =     65060.25316614   -64536.74408105
  entropy T*S    EENTRO =        -0.00878280
  eigenvalues    EBANDS =     -4581.88615595
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.53370808 eV

  energy without entropy =    -1008.52492528  energy(sigma->0) =    -1008.52931668
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2957
    SETDIJ:  cpu time      3.7880: real time      3.7899
     EDDAV:  cpu time     27.4958: real time     27.5152
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0821: real time      0.0821
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.6481: real time     31.6849

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.2750517E+02  (-0.5090131E+02)
 number of electron     762.0000007 magnetization       0.0000000
 augmentation part      -15.3788172 magnetization      -0.0509506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12033.72468811
  -exchange      EXHF   =      2077.58412859
  -V(xc)+E(xc)   XCENC  =      1531.16432812
  PAW double counting   =     65374.55376600   -64811.70298997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4677.56283309
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.02854028 eV

  energy without entropy =     -981.02854028  energy(sigma->0) =     -981.02854028
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2988: real time      0.2989
    SETDIJ:  cpu time      3.6999: real time      3.7017
     EDDAV:  cpu time     27.0445: real time     27.0620
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1229: real time     31.1422

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.1856694E+02  (-0.3387666E+02)
 number of electron     762.0000009 magnetization       0.0000000
 augmentation part       -5.0368900 magnetization       0.0012325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12109.64278102
  -exchange      EXHF   =      2100.42757333
  -V(xc)+E(xc)   XCENC  =      1540.60233328
  PAW double counting   =     65168.79363267   -64585.14772015
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =     -4673.28826298
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -999.59547674 eV

  energy without entropy =     -999.59547670  energy(sigma->0) =     -999.59547672
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2952
    SETDIJ:  cpu time      3.7520: real time      3.7533
     EDDAV:  cpu time     26.9427: real time     26.9605
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.0562: real time     31.0894

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.1975590E+03  (-0.8565514E+03)
 number of electron     762.0000010 magnetization      -0.0000008
 augmentation part        2.9549356 magnetization       0.5513953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12078.60032698
  -exchange      EXHF   =      2052.36941521
  -V(xc)+E(xc)   XCENC  =      1536.53935737
  PAW double counting   =     65250.77151967   -64731.51533520
  entropy T*S    EENTRO =        -0.06052110
  eigenvalues    EBANDS =     -4785.31837026
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1197.15451312 eV

  energy without entropy =    -1197.09399202  energy(sigma->0) =    -1197.12425257
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2960
    SETDIJ:  cpu time      3.8031: real time      3.8049
     EDDAV:  cpu time     27.0466: real time     27.0644
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2120: real time     31.2474

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.1367266E+03  (-0.3330025E+03)
 number of electron     762.0000008 magnetization       0.0000003
 augmentation part       -6.9061894 magnetization       0.1725350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12112.83088332
  -exchange      EXHF   =      2017.97258119
  -V(xc)+E(xc)   XCENC  =      1527.36985556
  PAW double counting   =     65213.71683979   -64702.86931522
  entropy T*S    EENTRO =        -0.06796446
  eigenvalues    EBANDS =     -4562.37877783
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1060.42791613 eV

  energy without entropy =    -1060.35995167  energy(sigma->0) =    -1060.39393390
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2942
    SETDIJ:  cpu time      3.7951: real time      3.7970
     EDDAV:  cpu time     27.3238: real time     27.3412
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     31.3999: real time     31.4337

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.5985516E+02  (-0.1558786E+03)
 number of electron     762.0000008 magnetization       0.0000003
 augmentation part       -6.9061894 magnetization       0.1725350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53735.45320983
  -Hartree energ DENC   =    -12085.42878024
  -exchange      EXHF   =      2056.58153379
  -V(xc)+E(xc)   XCENC  =      1529.36027640
  PAW double counting   =     65428.76177800   -64888.26375533
  entropy T*S    EENTRO =        -0.02667593
  eigenvalues    EBANDS =     -4600.21687993
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.57275508 eV

  energy without entropy =    -1000.54607915  energy(sigma->0) =    -1000.55941712
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.8561       2 -72.7515       3 -72.5973       4 -72.2314       5 -72.0900
       6 -71.9564       7 -64.6055       8 -71.7625       9 -72.5285      10 -67.5265
      11 -72.4240      12 -69.5847      13 -72.9828      14 -70.1861      15 -72.0264
      16 -72.1211      17 -73.1366      18 -71.7430      19 -71.4166      20 -72.3266
      21 -71.7906      22 -71.4150      23 -72.5198      24 -72.6664      25 -73.2123
      26 -49.0594      27 -72.2261      28 -71.6549      29 -71.5374      30 -72.5509
      31 -72.1454      32 -72.6419      33 -61.8658      34 -63.9577      35 -61.0740
      36 -59.9385      37 -60.8217      38 -62.6590      39 -61.4765      40 -62.9570
      41 -62.7514      42 -61.8754      43 -62.2946      44 -64.0175      45 -61.6180
      46 -62.9324      47 -62.0768      48 -61.8826      49 -61.7176      50 -62.3746
      51 -62.2894      52 -63.2119      53 -62.0397      54 -61.3786      55 -63.1079
      56 -60.8307      57 -62.0695      58 -62.1798      59 -61.5500      60 -63.3384
      61 -62.7078      62 -62.2696      63 -61.9584      64 -61.9749      65 -64.3831
      66 -61.9996      67 -62.1532      68 -57.9443      69 -62.9586      70 -61.3800
      71 -62.0936      72 -60.8184      73 -60.9694      74 -61.5153      75 -61.9114
      76 -61.6683      77 -64.6924      78 -61.9754      79 -64.6340      80 -63.1407
      81 -62.0167      82 -62.3052      83 -61.4652      84 -62.1510      85 -61.8480
      86 -62.0873      87 -61.7926      88 -63.2582      89 -62.5986      90 -62.1132
      91 -62.6731      92 -61.9578      93 -62.2292      94 -62.2443      95 -61.8937



 E-fermi :   9.2876     XC(G=0):  -9.3388     alpha+bet :-16.8580

 Fermi energy:         9.3828753073

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.5406      1.00000
      2     -30.3283      1.00000
      3     -30.2499      1.00000
      4     -30.1290      1.00000
      5     -30.0818      1.00000
      6     -29.9539      1.00000
      7     -29.9246      1.00000
      8     -29.8415      1.00000
      9     -29.8298      1.00000
     10     -29.8011      1.00000
     11     -29.7446      1.00000
     12     -29.7270      1.00000
     13     -29.7054      1.00000
     14     -29.6976      1.00000
     15     -29.6671      1.00000
     16     -29.5983      1.00000
     17     -29.5520      1.00000
     18     -29.4828      1.00000
     19     -29.4101      1.00000
     20     -29.3786      1.00000
     21     -29.3753      1.00000
     22     -29.3666      1.00000
     23     -29.2752      1.00000
     24     -29.0957      1.00000
     25     -29.0878      1.00000
     26     -29.0457      1.00000
     27     -29.0187      1.00000
     28     -28.9686      1.00000
     29     -28.3582      1.00000
     30     -27.7921      1.00000
     31     -24.6480      1.00000
     32     -20.0444      1.00000
     33     -17.5165      1.00000
     34     -17.4496      1.00000
     35     -17.3461      1.00000
     36     -17.2414      1.00000
     37     -16.7966      1.00000
     38     -16.7320      1.00000
     39     -16.6287      1.00000
     40     -16.6169      1.00000
     41     -16.4832      1.00000
     42     -16.3631      1.00000
     43     -16.2919      1.00000
     44     -16.2178      1.00000
     45     -16.1766      1.00000
     46     -16.1363      1.00000
     47     -16.0547      1.00000
     48     -16.0255      1.00000
     49     -15.9246      1.00000
     50     -15.8430      1.00000
     51     -15.8007      1.00000
     52     -15.7639      1.00000
     53     -15.6928      1.00000
     54     -15.6782      1.00000
     55     -15.6083      1.00000
     56     -15.5509      1.00000
     57     -15.5372      1.00000
     58     -15.5166      1.00000
     59     -15.4261      1.00000
     60     -15.3542      1.00000
     61     -15.3379      1.00000
     62     -15.2953      1.00000
     63     -15.2521      1.00000
     64     -15.1773      1.00000
     65     -15.0907      1.00000
     66     -15.0592      1.00000
     67     -14.9624      1.00000
     68     -14.9525      1.00000
     69     -14.9003      1.00000
     70     -14.8541      1.00000
     71     -14.7902      1.00000
     72     -14.7345      1.00000
     73     -14.7021      1.00000
     74     -14.5999      1.00000
     75     -14.5759      1.00000
     76     -14.4539      1.00000
     77     -14.3505      1.00000
     78     -14.2975      1.00000
     79     -14.2328      1.00000
     80     -14.1736      1.00000
     81     -14.0692      1.00000
     82     -13.9757      1.00000
     83     -13.8559      1.00000
     84     -13.8354      1.00000
     85     -13.7971      1.00000
     86     -13.7199      1.00000
     87     -13.6156      1.00000
     88     -13.5723      1.00000
     89     -13.5464      1.00000
     90     -13.4508      1.00000
     91     -13.3052      1.00000
     92     -13.2148      1.00000
     93     -13.1576      1.00000
     94     -13.0431      1.00000
     95     -12.8012      1.00000
     96     -12.6392      1.00000
     97     -12.2846      1.00000
     98     -12.1650      1.00000
     99     -11.8237      1.00000
    100     -11.7785      1.00000
    101     -11.7203      1.00000
    102     -11.6501      1.00000
    103     -11.6058      1.00000
    104     -11.5766      1.00000
    105     -11.5423      1.00000
    106     -11.4760      1.00000
    107     -11.4499      1.00000
    108     -11.4458      1.00000
    109     -11.4039      1.00000
    110     -11.3510      1.00000
    111     -11.2998      1.00000
    112     -11.2989      1.00000
    113     -11.2713      1.00000
    114     -11.2533      1.00000
    115     -11.2285      1.00000
    116     -11.1787      1.00000
    117     -11.1561      1.00000
    118     -11.1101      1.00000
    119     -11.1025      1.00000
    120     -11.0362      1.00000
    121     -10.9933      1.00000
    122     -10.9574      1.00000
    123     -10.9549      1.00000
    124     -10.9254      1.00000
    125     -10.9015      1.00000
    126     -10.8729      1.00000
    127     -10.8426      1.00000
    128     -10.7935      1.00000
    129     -10.7635      1.00000
    130     -10.7150      1.00000
    131     -10.6923      1.00000
    132     -10.6772      1.00000
    133     -10.5921      1.00000
    134     -10.5427      1.00000
    135     -10.5040      1.00000
    136     -10.4757      1.00000
    137     -10.4009      1.00000
    138     -10.3682      1.00000
    139     -10.1582      1.00000
    140     -10.1246      1.00000
    141     -10.0771      1.00000
    142      -9.9419      1.00000
    143      -9.9101      1.00000
    144      -9.8853      1.00000
    145      -9.7874      1.00000
    146      -9.7272      1.00000
    147      -9.6857      1.00000
    148      -9.6414      1.00000
    149      -9.5393      1.00000
    150      -9.5148      1.00000
    151      -9.4785      1.00000
    152      -9.4382      1.00000
    153      -9.3740      1.00000
    154      -9.3315      1.00000
    155      -9.2427      1.00000
    156      -9.2138      1.00000
    157      -9.2033      1.00000
    158      -9.1627      1.00000
    159      -9.0633      1.00000
    160      -9.0353      1.00000
    161      -9.0124      1.00000
    162      -8.9714      1.00000
    163      -8.9470      1.00000
    164      -8.9108      1.00000
    165      -8.8726      1.00000
    166      -8.8271      1.00000
    167      -8.7872      1.00000
    168      -8.7737      1.00000
    169      -8.6953      1.00000
    170      -8.6649      1.00000
    171      -8.6080      1.00000
    172      -8.5266      1.00000
    173      -8.5043      1.00000
    174      -8.4489      1.00000
    175      -8.4002      1.00000
    176      -8.3171      1.00000
    177      -8.2300      1.00000
    178      -8.1377      1.00000
    179      -8.0138      1.00000
    180      -7.8480      1.00000
    181      -7.6557      1.00000
    182      -7.5641      1.00000
    183      -7.4072      1.00000
    184      -7.2919      1.00000
    185      -6.5163      1.00000
    186      -6.0011      1.00000
    187      -5.9319      1.00000
    188      -5.4004      1.00000
    189      -1.9900      1.00000
    190      -1.7470      1.00000
    191      -1.5408      1.00000
    192      -1.3894      1.00000
    193      -0.8527      1.00000
    194      -0.3325      1.00000
    195      -0.2990      1.00000
    196      -0.1729      1.00000
    197      -0.0981      1.00000
    198      -0.0969      1.00000
    199      -0.0889      1.00000
    200       0.0112      1.00000
    201       0.1650      1.00000
    202       0.2062      1.00000
    203       0.2751      1.00000
    204       0.3250      1.00000
    205       0.3623      1.00000
    206       0.4060      1.00000
    207       0.4261      1.00000
    208       0.4704      1.00000
    209       0.5069      1.00000
    210       0.5339      1.00000
    211       0.6205      1.00000
    212       0.6271      1.00000
    213       0.6735      1.00000
    214       0.6971      1.00000
    215       0.7048      1.00000
    216       0.7415      1.00000
    217       0.7511      1.00000
    218       0.7984      1.00000
    219       0.8291      1.00000
    220       0.8484      1.00000
    221       0.8629      1.00000
    222       0.9147      1.00000
    223       0.9367      1.00000
    224       0.9683      1.00000
    225       0.9979      1.00000
    226       1.0157      1.00000
    227       1.0628      1.00000
    228       1.0839      1.00000
    229       1.0887      1.00000
    230       1.1263      1.00000
    231       1.1611      1.00000
    232       1.1898      1.00000
    233       1.2109      1.00000
    234       1.2357      1.00000
    235       1.2545      1.00000
    236       1.2636      1.00000
    237       1.2861      1.00000
    238       1.3376      1.00000
    239       1.3430      1.00000
    240       1.3624      1.00000
    241       1.3938      1.00000
    242       1.4230      1.00000
    243       1.4479      1.00000
    244       1.4632      1.00000
    245       1.4898      1.00000
    246       1.5495      1.00000
    247       1.5547      1.00000
    248       1.5934      1.00000
    249       1.6178      1.00000
    250       1.6325      1.00000
    251       1.6516      1.00000
    252       1.7010      1.00000
    253       1.7208      1.00000
    254       1.7415      1.00000
    255       1.7890      1.00000
    256       1.8051      1.00000
    257       1.8163      1.00000
    258       1.8604      1.00000
    259       1.8755      1.00000
    260       1.9180      1.00000
    261       1.9467      1.00000
    262       1.9861      1.00000
    263       2.0099      1.00000
    264       2.0611      1.00000
    265       2.0761      1.00000
    266       2.0850      1.00000
    267       2.1382      1.00000
    268       2.1479      1.00000
    269       2.1879      1.00000
    270       2.2418      1.00000
    271       2.2470      1.00000
    272       2.2708      1.00000
    273       2.2977      1.00000
    274       2.3351      1.00000
    275       2.3555      1.00000
    276       2.3667      1.00000
    277       2.4005      1.00000
    278       2.4524      1.00000
    279       2.4770      1.00000
    280       2.5052      1.00000
    281       2.5274      1.00000
    282       2.5571      1.00000
    283       2.5782      1.00000
    284       2.6035      1.00000
    285       2.6483      1.00000
    286       2.6534      1.00000
    287       2.6681      1.00000
    288       2.6879      1.00000
    289       2.7035      1.00000
    290       2.7572      1.00000
    291       2.7673      1.00000
    292       2.7883      1.00000
    293       2.8064      1.00000
    294       2.8433      1.00000
    295       2.8602      1.00000
    296       2.8834      1.00000
    297       2.8928      1.00000
    298       2.9289      1.00000
    299       2.9487      1.00000
    300       2.9605      1.00000
    301       2.9705      1.00000
    302       3.0133      1.00000
    303       3.0532      1.00000
    304       3.0766      1.00000
    305       3.1028      1.00000
    306       3.1218      1.00000
    307       3.1445      1.00000
    308       3.1624      1.00000
    309       3.1821      1.00000
    310       3.2088      1.00000
    311       3.2301      1.00000
    312       3.2500      1.00000
    313       3.2623      1.00000
    314       3.3046      1.00000
    315       3.3253      1.00000
    316       3.3381      1.00000
    317       3.3450      1.00000
    318       3.3592      1.00000
    319       3.3874      1.00000
    320       3.4295      1.00000
    321       3.4445      1.00000
    322       3.4666      1.00000
    323       3.5104      1.00000
    324       3.5256      1.00000
    325       3.5520      1.00000
    326       3.5682      1.00000
    327       3.6061      1.00000
    328       3.6285      1.00000
    329       3.6405      1.00000
    330       3.6539      1.00000
    331       3.7011      1.00000
    332       3.7245      1.00000
    333       3.7578      1.00000
    334       3.7643      1.00000
    335       3.7781      1.00000
    336       3.8179      1.00000
    337       3.8237      1.00000
    338       3.8806      1.00000
    339       3.9147      1.00000
    340       3.9267      1.00000
    341       3.9480      1.00000
    342       4.0017      1.00000
    343       4.0447      1.00000
    344       4.0500      1.00000
    345       4.0759      1.00000
    346       4.1161      1.00000
    347       4.1386      1.00000
    348       4.1563      1.00000
    349       4.1752      1.00000
    350       4.2018      1.00000
    351       4.2195      1.00000
    352       4.2968      1.00000
    353       4.3163      1.00000
    354       4.3585      1.00000
    355       4.3779      1.00000
    356       4.4278      1.00000
    357       4.4653      1.00000
    358       4.5147      1.00000
    359       4.5405      1.00000
    360       4.5804      1.00000
    361       4.6315      1.00000
    362       4.6388      1.00000
    363       4.7101      1.00000
    364       4.7303      1.00000
    365       4.7431      1.00000
    366       4.8178      1.00000
    367       4.9449      1.00000
    368       4.9965      1.00000
    369       5.0686      1.00000
    370       5.1673      1.00000
    371       5.2594      1.00000
    372       5.3095      1.00000
    373       5.3512      1.00000
    374       5.4726      1.00000
    375       5.7255      1.00000
    376       6.1023      1.00000
    377       6.6270      1.00000
    378       6.8227      1.00000
    379       7.6379      1.00000
    380       8.0458      1.00000
    381       9.3628      0.71450
    382       9.4080      0.23840
    383       9.4441      0.04173
    384       9.4733      0.00527
    385       9.5150      0.00009
    386       9.5376      0.00001
    387       9.5871      0.00000
    388       9.6213      0.00000
    389       9.6348      0.00000
    390       9.6633      0.00000
    391       9.6796      0.00000
    392       9.7110      0.00000
    393       9.7234      0.00000
    394       9.7533      0.00000
    395       9.7755      0.00000
    396       9.7824      0.00000
    397       9.8135      0.00000
    398       9.8358      0.00000
    399       9.8686      0.00000
    400       9.8717      0.00000
    401       9.8909      0.00000
    402       9.9157      0.00000
    403       9.9400      0.00000
    404       9.9469      0.00000
    405       9.9590      0.00000
    406       9.9675      0.00000
    407      10.0009      0.00000
    408      10.0086      0.00000
    409      10.0211      0.00000
    410      10.0376      0.00000
    411      10.0600      0.00000
    412      10.0690      0.00000
    413      10.0903      0.00000
    414      10.0996      0.00000
    415      10.1102      0.00000
    416      10.1335      0.00000
    417      10.1434      0.00000
    418      10.1723      0.00000
    419      10.1838      0.00000
    420      10.2144      0.00000
    421      10.2316      0.00000
    422      10.2429      0.00000
    423      10.2629      0.00000
    424      10.2715      0.00000
    425      10.2907      0.00000
    426      10.3182      0.00000
    427      10.3236      0.00000
    428      10.3564      0.00000
    429      10.3827      0.00000
    430      10.3936      0.00000
    431      10.4280      0.00000
    432      10.4490      0.00000
    433      10.4614      0.00000
    434      10.4845      0.00000
    435      10.4896      0.00000
    436      10.5135      0.00000
    437      10.5536      0.00000
    438      10.5862      0.00000
    439      10.5988      0.00000
    440      10.6414      0.00000
    441      10.6696      0.00000
    442      10.6854      0.00000
    443      10.7277      0.00000
    444      10.7493      0.00000
    445      10.7707      0.00000
    446      10.7996      0.00000
    447      10.8189      0.00000
    448      10.8459      0.00000
    449      10.8712      0.00000
    450      10.9503      0.00000
    451      10.9567      0.00000
    452      11.0052      0.00000
    453      11.0379      0.00000
    454      11.1013      0.00000
    455      11.1191      0.00000
    456      11.2372      0.00000
    457      11.2719      0.00000
    458      11.3964      0.00000
    459      11.4861      0.00000
    460      11.6080      0.00000
    461      12.0962      0.00000
    462      12.3662      0.00000
    463      12.6208      0.00000
    464      12.6993      0.00000
 Fermi energy:         9.2875582247

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.6152      1.00000
      2     -30.3225      1.00000
      3     -30.2416      1.00000
      4     -30.1122      1.00000
      5     -30.0759      1.00000
      6     -29.9481      1.00000
      7     -29.9236      1.00000
      8     -29.8478      1.00000
      9     -29.8353      1.00000
     10     -29.7998      1.00000
     11     -29.7495      1.00000
     12     -29.7319      1.00000
     13     -29.7213      1.00000
     14     -29.6947      1.00000
     15     -29.6677      1.00000
     16     -29.6156      1.00000
     17     -29.5594      1.00000
     18     -29.4829      1.00000
     19     -29.4220      1.00000
     20     -29.3967      1.00000
     21     -29.3854      1.00000
     22     -29.3830      1.00000
     23     -29.3066      1.00000
     24     -29.1120      1.00000
     25     -29.1028      1.00000
     26     -29.0568      1.00000
     27     -29.0169      1.00000
     28     -28.9572      1.00000
     29     -28.3942      1.00000
     30     -27.7621      1.00000
     31     -24.6614      1.00000
     32     -20.0012      1.00000
     33     -17.4740      1.00000
     34     -17.4072      1.00000
     35     -17.3426      1.00000
     36     -17.1893      1.00000
     37     -16.7975      1.00000
     38     -16.7222      1.00000
     39     -16.6199      1.00000
     40     -16.6123      1.00000
     41     -16.4703      1.00000
     42     -16.3556      1.00000
     43     -16.2891      1.00000
     44     -16.2094      1.00000
     45     -16.1665      1.00000
     46     -16.1365      1.00000
     47     -16.0465      1.00000
     48     -16.0033      1.00000
     49     -15.9364      1.00000
     50     -15.8391      1.00000
     51     -15.8004      1.00000
     52     -15.7478      1.00000
     53     -15.6830      1.00000
     54     -15.6753      1.00000
     55     -15.6155      1.00000
     56     -15.5465      1.00000
     57     -15.5364      1.00000
     58     -15.5210      1.00000
     59     -15.4194      1.00000
     60     -15.3588      1.00000
     61     -15.3376      1.00000
     62     -15.2875      1.00000
     63     -15.2445      1.00000
     64     -15.1845      1.00000
     65     -15.0953      1.00000
     66     -15.0504      1.00000
     67     -14.9522      1.00000
     68     -14.9477      1.00000
     69     -14.8911      1.00000
     70     -14.8403      1.00000
     71     -14.7778      1.00000
     72     -14.7326      1.00000
     73     -14.6799      1.00000
     74     -14.6001      1.00000
     75     -14.5735      1.00000
     76     -14.4403      1.00000
     77     -14.3641      1.00000
     78     -14.2876      1.00000
     79     -14.2265      1.00000
     80     -14.1749      1.00000
     81     -14.0677      1.00000
     82     -13.9970      1.00000
     83     -13.8427      1.00000
     84     -13.8167      1.00000
     85     -13.7392      1.00000
     86     -13.7140      1.00000
     87     -13.6174      1.00000
     88     -13.5720      1.00000
     89     -13.5458      1.00000
     90     -13.4534      1.00000
     91     -13.2986      1.00000
     92     -13.2150      1.00000
     93     -13.1496      1.00000
     94     -13.0704      1.00000
     95     -12.8009      1.00000
     96     -12.6458      1.00000
     97     -12.2574      1.00000
     98     -12.0736      1.00000
     99     -11.8212      1.00000
    100     -11.7740      1.00000
    101     -11.7207      1.00000
    102     -11.6483      1.00000
    103     -11.6048      1.00000
    104     -11.5818      1.00000
    105     -11.5431      1.00000
    106     -11.4757      1.00000
    107     -11.4540      1.00000
    108     -11.4512      1.00000
    109     -11.4037      1.00000
    110     -11.3533      1.00000
    111     -11.3050      1.00000
    112     -11.2975      1.00000
    113     -11.2729      1.00000
    114     -11.2610      1.00000
    115     -11.2339      1.00000
    116     -11.1803      1.00000
    117     -11.1604      1.00000
    118     -11.1122      1.00000
    119     -11.1120      1.00000
    120     -11.0427      1.00000
    121     -10.9977      1.00000
    122     -10.9633      1.00000
    123     -10.9562      1.00000
    124     -10.9322      1.00000
    125     -10.9057      1.00000
    126     -10.8826      1.00000
    127     -10.8512      1.00000
    128     -10.7991      1.00000
    129     -10.7592      1.00000
    130     -10.7172      1.00000
    131     -10.7017      1.00000
    132     -10.6803      1.00000
    133     -10.5898      1.00000
    134     -10.5427      1.00000
    135     -10.5033      1.00000
    136     -10.4727      1.00000
    137     -10.4050      1.00000
    138     -10.3674      1.00000
    139     -10.1521      1.00000
    140     -10.1254      1.00000
    141     -10.0685      1.00000
    142      -9.9388      1.00000
    143      -9.9090      1.00000
    144      -9.8859      1.00000
    145      -9.7906      1.00000
    146      -9.7345      1.00000
    147      -9.6887      1.00000
    148      -9.6347      1.00000
    149      -9.5451      1.00000
    150      -9.5170      1.00000
    151      -9.4829      1.00000
    152      -9.4321      1.00000
    153      -9.3795      1.00000
    154      -9.3162      1.00000
    155      -9.2343      1.00000
    156      -9.2100      1.00000
    157      -9.2070      1.00000
    158      -9.1623      1.00000
    159      -9.0659      1.00000
    160      -9.0354      1.00000
    161      -9.0113      1.00000
    162      -8.9698      1.00000
    163      -8.9410      1.00000
    164      -8.9102      1.00000
    165      -8.8735      1.00000
    166      -8.8296      1.00000
    167      -8.7906      1.00000
    168      -8.7654      1.00000
    169      -8.6892      1.00000
    170      -8.6646      1.00000
    171      -8.6020      1.00000
    172      -8.5202      1.00000
    173      -8.5090      1.00000
    174      -8.4494      1.00000
    175      -8.3988      1.00000
    176      -8.3036      1.00000
    177      -8.2266      1.00000
    178      -8.1449      1.00000
    179      -7.9985      1.00000
    180      -7.8460      1.00000
    181      -7.6471      1.00000
    182      -7.5696      1.00000
    183      -7.3971      1.00000
    184      -7.2655      1.00000
    185      -6.4767      1.00000
    186      -6.0960      1.00000
    187      -5.9301      1.00000
    188      -5.3504      1.00000
    189      -1.9401      1.00000
    190      -1.7310      1.00000
    191      -1.5633      1.00000
    192      -1.4122      1.00000
    193      -0.8486      1.00000
    194      -0.3374      1.00000
    195      -0.3094      1.00000
    196      -0.1567      1.00000
    197      -0.1221      1.00000
    198      -0.0875      1.00000
    199      -0.0435      1.00000
    200       0.0165      1.00000
    201       0.1533      1.00000
    202       0.1809      1.00000
    203       0.2304      1.00000
    204       0.3507      1.00000
    205       0.3698      1.00000
    206       0.4139      1.00000
    207       0.4304      1.00000
    208       0.4956      1.00000
    209       0.5165      1.00000
    210       0.5497      1.00000
    211       0.6269      1.00000
    212       0.6363      1.00000
    213       0.6903      1.00000
    214       0.6978      1.00000
    215       0.7176      1.00000
    216       0.7573      1.00000
    217       0.7666      1.00000
    218       0.8012      1.00000
    219       0.8367      1.00000
    220       0.8550      1.00000
    221       0.8845      1.00000
    222       0.9300      1.00000
    223       0.9503      1.00000
    224       0.9776      1.00000
    225       1.0065      1.00000
    226       1.0280      1.00000
    227       1.0748      1.00000
    228       1.0950      1.00000
    229       1.1037      1.00000
    230       1.1414      1.00000
    231       1.1717      1.00000
    232       1.1999      1.00000
    233       1.2185      1.00000
    234       1.2490      1.00000
    235       1.2731      1.00000
    236       1.2768      1.00000
    237       1.3033      1.00000
    238       1.3448      1.00000
    239       1.3516      1.00000
    240       1.3707      1.00000
    241       1.4136      1.00000
    242       1.4389      1.00000
    243       1.4611      1.00000
    244       1.4713      1.00000
    245       1.4992      1.00000
    246       1.5526      1.00000
    247       1.5714      1.00000
    248       1.5965      1.00000
    249       1.6148      1.00000
    250       1.6401      1.00000
    251       1.6489      1.00000
    252       1.7160      1.00000
    253       1.7343      1.00000
    254       1.7485      1.00000
    255       1.7878      1.00000
    256       1.8022      1.00000
    257       1.8303      1.00000
    258       1.8701      1.00000
    259       1.8961      1.00000
    260       1.9360      1.00000
    261       1.9762      1.00000
    262       1.9999      1.00000
    263       2.0295      1.00000
    264       2.0664      1.00000
    265       2.0812      1.00000
    266       2.1080      1.00000
    267       2.1527      1.00000
    268       2.1550      1.00000
    269       2.2068      1.00000
    270       2.2422      1.00000
    271       2.2574      1.00000
    272       2.2749      1.00000
    273       2.3251      1.00000
    274       2.3484      1.00000
    275       2.3633      1.00000
    276       2.3638      1.00000
    277       2.4013      1.00000
    278       2.4500      1.00000
    279       2.4984      1.00000
    280       2.5153      1.00000
    281       2.5402      1.00000
    282       2.5695      1.00000
    283       2.5876      1.00000
    284       2.6206      1.00000
    285       2.6442      1.00000
    286       2.6592      1.00000
    287       2.6867      1.00000
    288       2.7027      1.00000
    289       2.7079      1.00000
    290       2.7544      1.00000
    291       2.7742      1.00000
    292       2.7919      1.00000
    293       2.8177      1.00000
    294       2.8490      1.00000
    295       2.8646      1.00000
    296       2.8938      1.00000
    297       2.8982      1.00000
    298       2.9392      1.00000
    299       2.9590      1.00000
    300       2.9650      1.00000
    301       2.9759      1.00000
    302       3.0365      1.00000
    303       3.0492      1.00000
    304       3.0798      1.00000
    305       3.0986      1.00000
    306       3.1220      1.00000
    307       3.1523      1.00000
    308       3.1753      1.00000
    309       3.1939      1.00000
    310       3.2149      1.00000
    311       3.2296      1.00000
    312       3.2614      1.00000
    313       3.2664      1.00000
    314       3.3175      1.00000
    315       3.3317      1.00000
    316       3.3427      1.00000
    317       3.3534      1.00000
    318       3.3590      1.00000
    319       3.3952      1.00000
    320       3.4287      1.00000
    321       3.4565      1.00000
    322       3.4739      1.00000
    323       3.4947      1.00000
    324       3.5389      1.00000
    325       3.5596      1.00000
    326       3.5707      1.00000
    327       3.6210      1.00000
    328       3.6278      1.00000
    329       3.6443      1.00000
    330       3.6771      1.00000
    331       3.6923      1.00000
    332       3.7299      1.00000
    333       3.7538      1.00000
    334       3.7695      1.00000
    335       3.7863      1.00000
    336       3.8244      1.00000
    337       3.8498      1.00000
    338       3.8886      1.00000
    339       3.9176      1.00000
    340       3.9369      1.00000
    341       3.9526      1.00000
    342       3.9926      1.00000
    343       4.0509      1.00000
    344       4.0610      1.00000
    345       4.0773      1.00000
    346       4.1049      1.00000
    347       4.1473      1.00000
    348       4.1774      1.00000
    349       4.1786      1.00000
    350       4.2091      1.00000
    351       4.2476      1.00000
    352       4.3001      1.00000
    353       4.3249      1.00000
    354       4.3597      1.00000
    355       4.3916      1.00000
    356       4.4271      1.00000
    357       4.5031      1.00000
    358       4.5262      1.00000
    359       4.5471      1.00000
    360       4.5632      1.00000
    361       4.6257      1.00000
    362       4.6636      1.00000
    363       4.6826      1.00000
    364       4.7268      1.00000
    365       4.7696      1.00000
    366       4.8138      1.00000
    367       4.9320      1.00000
    368       4.9896      1.00000
    369       5.0629      1.00000
    370       5.1907      1.00000
    371       5.2575      1.00000
    372       5.3800      1.00000
    373       5.4335      1.00000
    374       5.5488      1.00000
    375       5.6377      1.00000
    376       5.7580      1.00000
    377       6.0664      1.00000
    378       6.8284      1.00000
    379       6.9645      1.00000
    380       7.6815      1.00000
    381       9.1453      0.99997
    382       9.4298      0.00003
    383       9.4681      0.00000
    384       9.4903      0.00000
    385       9.5086      0.00000
    386       9.5539      0.00000
    387       9.5689      0.00000
    388       9.6143      0.00000
    389       9.6313      0.00000
    390       9.6694      0.00000
    391       9.6946      0.00000
    392       9.7156      0.00000
    393       9.7228      0.00000
    394       9.7429      0.00000
    395       9.7793      0.00000
    396       9.7975      0.00000
    397       9.8046      0.00000
    398       9.8327      0.00000
    399       9.8528      0.00000
    400       9.8551      0.00000
    401       9.8626      0.00000
    402       9.9033      0.00000
    403       9.9051      0.00000
    404       9.9319      0.00000
    405       9.9468      0.00000
    406       9.9594      0.00000
    407       9.9797      0.00000
    408       9.9965      0.00000
    409      10.0191      0.00000
    410      10.0243      0.00000
    411      10.0334      0.00000
    412      10.0606      0.00000
    413      10.0903      0.00000
    414      10.0985      0.00000
    415      10.1157      0.00000
    416      10.1393      0.00000
    417      10.1493      0.00000
    418      10.1614      0.00000
    419      10.1801      0.00000
    420      10.2044      0.00000
    421      10.2077      0.00000
    422      10.2225      0.00000
    423      10.2476      0.00000
    424      10.2815      0.00000
    425      10.2897      0.00000
    426      10.3062      0.00000
    427      10.3280      0.00000
    428      10.3327      0.00000
    429      10.3382      0.00000
    430      10.3655      0.00000
    431      10.3870      0.00000
    432      10.4293      0.00000
    433      10.4527      0.00000
    434      10.4716      0.00000
    435      10.4874      0.00000
    436      10.4981      0.00000
    437      10.5496      0.00000
    438      10.5716      0.00000
    439      10.6239      0.00000
    440      10.6575      0.00000
    441      10.6763      0.00000
    442      10.6923      0.00000
    443      10.7109      0.00000
    444      10.7374      0.00000
    445      10.7792      0.00000
    446      10.7893      0.00000
    447      10.8227      0.00000
    448      10.8425      0.00000
    449      10.8717      0.00000
    450      10.9290      0.00000
    451      10.9439      0.00000
    452      10.9915      0.00000
    453      10.9981      0.00000
    454      11.0543      0.00000
    455      11.1147      0.00000
    456      11.1197      0.00000
    457      11.2098      0.00000
    458      11.3499      0.00000
    459      11.4218      0.00000
    460      11.5917      0.00000
    461      12.0574      0.00000
    462      12.1791      0.00000
    463      12.3501      0.00000
    464      12.7780      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.702 -16.220  -0.012  -0.019  -0.047   0.004   0.012   0.037
-16.220   7.977   0.007   0.009   0.021  -0.005  -0.007  -0.018
 -0.012   0.007  10.513   0.012  -0.001  -5.315  -0.010   0.001
 -0.019   0.009   0.012  10.518  -0.000  -0.010  -5.317   0.003
 -0.047   0.021  -0.001  -0.000  10.516   0.001   0.003  -5.317
  0.004  -0.005  -5.315  -0.010   0.001  14.095   0.008  -0.001
  0.012  -0.007  -0.010  -5.317   0.003   0.008  14.098  -0.003
  0.037  -0.018   0.001   0.003  -5.317  -0.001  -0.003  14.097
 -0.001   0.000  -0.012   0.001  -0.004   0.008  -0.001   0.001
  0.007  -0.003  -0.006  -0.004   0.001   0.002   0.001  -0.001
  0.001  -0.000   0.003  -0.006   0.008  -0.001   0.003  -0.005
 -0.001  -0.000   0.001  -0.012  -0.006  -0.001   0.008   0.003
  0.001  -0.000   0.004  -0.000  -0.013  -0.001   0.000   0.009
  0.002  -0.001   0.025  -0.001   0.008  -0.017   0.001  -0.002
 -0.014   0.006   0.011   0.007  -0.001  -0.005  -0.002   0.001
 -0.002   0.001  -0.005   0.012  -0.015   0.001  -0.006   0.011
  0.002   0.000  -0.001   0.025   0.012   0.001  -0.017  -0.006
 -0.001   0.001  -0.008   0.000   0.027   0.002  -0.000  -0.019
  0.001  -0.000   0.010  -0.000  -0.002  -0.001  -0.000   0.000
 -0.013   0.006  -0.002   0.001  -0.001   0.002  -0.001   0.003
 -0.001   0.000   0.005   0.001   0.000  -0.001   0.004  -0.000
  0.001  -0.001   0.002  -0.016   0.002  -0.003   0.005  -0.001
 -0.006   0.003   0.000  -0.003   0.005  -0.000   0.002  -0.002
  0.001  -0.001   0.001   0.000  -0.004  -0.004   0.001   0.002
  0.006  -0.003  -0.003  -0.001  -0.011   0.001  -0.000   0.004
  0.001  -0.000   0.010  -0.000  -0.002  -0.001  -0.000   0.000
 -0.013   0.006  -0.002   0.001  -0.001   0.002  -0.001   0.003
 -0.001   0.000   0.004   0.001   0.000  -0.001   0.003  -0.000
  0.001  -0.001   0.002  -0.016   0.002  -0.003   0.005  -0.001
 -0.006   0.003   0.000  -0.003   0.005  -0.000   0.002  -0.002
  0.001  -0.001   0.001   0.000  -0.004  -0.003   0.001   0.002
  0.006  -0.003  -0.003  -0.001  -0.010   0.001  -0.000   0.004
 pseudopotential strength for first ion, spin component:           2
 21.707 -16.224  -0.012  -0.019  -0.047   0.004   0.012   0.037
-16.224   7.981   0.007   0.010   0.021  -0.005  -0.007  -0.018
 -0.012   0.007  10.513   0.011  -0.002  -5.316  -0.010   0.001
 -0.019   0.010   0.011  10.522   0.001  -0.010  -5.321   0.002
 -0.047   0.021  -0.002   0.001  10.521   0.001   0.002  -5.321
  0.004  -0.005  -5.316  -0.010   0.001  14.097   0.008  -0.001
  0.012  -0.007  -0.010  -5.321   0.002   0.008  14.100  -0.003
  0.037  -0.018   0.001   0.002  -5.321  -0.001  -0.003  14.099
 -0.001   0.001  -0.012   0.001  -0.004   0.008  -0.001   0.001
  0.006  -0.003  -0.006  -0.004   0.001   0.003   0.001  -0.001
  0.002  -0.001   0.003  -0.006   0.008  -0.001   0.003  -0.005
 -0.000  -0.000   0.001  -0.012  -0.006  -0.001   0.008   0.003
  0.002  -0.001   0.004  -0.000  -0.014  -0.001   0.000   0.009
  0.003  -0.001   0.024  -0.001   0.008  -0.017   0.001  -0.002
 -0.013   0.005   0.012   0.007  -0.001  -0.006  -0.002   0.001
 -0.004   0.001  -0.005   0.012  -0.015   0.001  -0.006   0.011
  0.001   0.001  -0.001   0.025   0.012   0.001  -0.017  -0.006
 -0.004   0.002  -0.007   0.000   0.028   0.002  -0.000  -0.019
  0.002  -0.000   0.010  -0.000   0.000  -0.000  -0.000  -0.002
 -0.013   0.006  -0.002   0.001  -0.002   0.001  -0.001   0.003
 -0.001   0.000   0.004   0.000  -0.001   0.001   0.004   0.001
  0.000  -0.001   0.002  -0.017   0.002  -0.003   0.006  -0.001
 -0.006   0.003  -0.001  -0.005   0.004   0.001   0.003  -0.001
  0.000  -0.000   0.001  -0.001  -0.005  -0.004   0.002   0.003
  0.007  -0.003  -0.004  -0.001  -0.012   0.002   0.000   0.006
  0.002  -0.000   0.010  -0.000   0.000  -0.000  -0.000  -0.002
 -0.013   0.006  -0.002   0.001  -0.002   0.001  -0.001   0.003
 -0.001   0.000   0.004   0.000  -0.001   0.001   0.004   0.001
  0.000  -0.001   0.002  -0.017   0.002  -0.003   0.005  -0.001
 -0.006   0.003  -0.001  -0.005   0.004   0.001   0.003  -0.001
  0.000  -0.000   0.001  -0.001  -0.005  -0.003   0.002   0.003
  0.007  -0.003  -0.004  -0.001  -0.011   0.002   0.000   0.006
 total augmentation occupancy for first ion, spin component:           1
  1.906  -0.300  -0.000  -0.002  -0.006   0.001  -0.000  -0.003   0.002  -0.003   0.004   0.000  -0.002   0.000   0.001   0.001
 -0.300   0.811   0.007  -0.016  -0.060  -0.000   0.002   0.019  -0.002   0.105   0.007   0.002   0.013   0.001   0.024   0.002
 -0.000   0.007   2.059   0.002  -0.000  -0.064  -0.002  -0.000  -0.044  -0.014  -0.006  -0.042  -0.012  -0.003   0.000  -0.001
 -0.002  -0.016   0.002   2.058  -0.000  -0.002  -0.063   0.000  -0.044   0.005  -0.002  -0.048   0.002  -0.002   0.001   0.001
 -0.006  -0.060  -0.000  -0.000   2.063  -0.000   0.001  -0.067   0.005  -0.043  -0.003  -0.002   0.003   0.001  -0.001   0.000
  0.001  -0.000  -0.064  -0.002  -0.000   0.017   0.002  -0.000   0.023   0.006   0.001   0.025   0.001   0.005   0.001   0.000
 -0.000   0.002  -0.002  -0.063   0.001   0.002   0.017   0.000   0.026   0.000  -0.002   0.027  -0.001   0.005  -0.000  -0.001
 -0.003   0.019  -0.000   0.000  -0.067  -0.000   0.000   0.018  -0.001   0.025   0.003  -0.000  -0.002  -0.000   0.005   0.001
  0.002  -0.002  -0.044  -0.044   0.005   0.023   0.026  -0.001   0.782   0.029  -0.005   0.086  -0.051   0.159   0.007  -0.003
 -0.003   0.105  -0.014   0.005  -0.043   0.006   0.000   0.025   0.029   0.795   0.063  -0.001  -0.025   0.008   0.162   0.014
  0.004   0.007  -0.006  -0.002  -0.003   0.001  -0.002   0.003  -0.005   0.063   0.290  -0.010  -0.002  -0.002   0.014   0.054
  0.000   0.002  -0.042  -0.048  -0.002   0.025   0.027  -0.000   0.086  -0.001  -0.010   0.804  -0.023   0.020   0.000  -0.003
 -0.002   0.013  -0.012   0.002   0.003   0.001  -0.001  -0.002  -0.051  -0.025  -0.002  -0.023   0.293  -0.011  -0.006  -0.001
  0.000   0.001  -0.003  -0.002   0.001   0.005   0.005  -0.000   0.159   0.008  -0.002   0.020  -0.011   0.034   0.002  -0.001
  0.001   0.024   0.000   0.001  -0.001   0.001  -0.000   0.005   0.007   0.162   0.014   0.000  -0.006   0.002   0.035   0.003
  0.001   0.002  -0.001   0.001   0.000   0.000  -0.001   0.001  -0.003   0.014   0.054  -0.003  -0.001  -0.001   0.003   0.010
 -0.001   0.001  -0.002  -0.002   0.001   0.005   0.005  -0.000   0.020   0.000  -0.002   0.165  -0.006   0.005   0.000  -0.001
 -0.001   0.004  -0.001  -0.000   0.001  -0.000  -0.000  -0.000  -0.012  -0.007  -0.001  -0.006   0.054  -0.003  -0.002  -0.000
  0.011  -0.062   0.298   0.008  -0.036  -0.171  -0.020   0.024  -0.172   0.027   0.000  -0.479  -0.053  -0.037   0.011   0.002
  0.025  -0.990   0.021  -0.002   0.039  -0.027   0.000  -0.074  -0.020  -0.980  -0.216   0.056   0.040  -0.003  -0.216  -0.047
  0.000  -0.103   0.168   0.095   0.026  -0.130  -0.092  -0.004  -0.306  -0.004  -0.011  -0.590   0.034  -0.065   0.004   0.000
  0.003   0.050  -0.021  -0.413   0.023   0.035   0.230  -0.003   0.554   0.007  -0.045   0.349  -0.058   0.113  -0.000  -0.008
  0.004  -0.303   0.020  -0.032   0.150  -0.010   0.010  -0.122  -0.061  -0.576  -0.321   0.106  -0.021  -0.008  -0.122  -0.062
 -0.008   0.065  -0.054   0.031  -0.057   0.035  -0.009   0.021   0.066   0.072   0.015   0.068  -0.050   0.011   0.014   0.005
 -0.020   0.319  -0.082  -0.041  -0.237   0.050   0.024   0.155  -0.003   0.515  -0.017   0.041  -0.186  -0.005   0.106  -0.002
 -0.011   0.060  -0.362  -0.011   0.052   0.192   0.021  -0.029   0.193  -0.015   0.001   0.516   0.063   0.041  -0.009  -0.002
 -0.031   1.070  -0.028   0.004  -0.049   0.030  -0.001   0.078   0.041   1.051   0.234  -0.053  -0.045   0.007   0.230   0.050
 -0.000   0.104  -0.212  -0.118  -0.022   0.146   0.100   0.002   0.341   0.009   0.016   0.639  -0.036   0.071  -0.003   0.000
 -0.003  -0.063   0.022   0.489  -0.024  -0.036  -0.254   0.003  -0.595  -0.009   0.050  -0.382   0.063  -0.121   0.000   0.009
 -0.007   0.342  -0.016   0.036  -0.194   0.008  -0.010   0.138   0.059   0.616   0.349  -0.113   0.023   0.007   0.129   0.067
  0.009  -0.072   0.058  -0.034   0.067  -0.036   0.010  -0.024  -0.067  -0.075  -0.014  -0.074   0.059  -0.011  -0.014  -0.005
  0.024  -0.358   0.092   0.048   0.291  -0.053  -0.026  -0.173   0.008  -0.557   0.021  -0.045   0.205   0.006  -0.114   0.003
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.002  -0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.001   0.001   0.000   0.002  -0.001  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.001  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000   0.002  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.004   0.006  -0.003  -0.009  -0.001   0.002   0.003  -0.000  -0.027   0.025  -0.009   0.014   0.011  -0.005   0.003  -0.002
  0.003   0.019   0.011  -0.008  -0.001  -0.003   0.005  -0.001   0.000  -0.003  -0.003  -0.008   0.010   0.001   0.000   0.001
  0.000   0.002   0.004   0.008   0.013  -0.002  -0.003  -0.002  -0.023  -0.017  -0.001   0.012  -0.017  -0.003  -0.004   0.001
 -0.001  -0.001   0.001   0.003  -0.003  -0.000  -0.000   0.001   0.024  -0.004   0.009  -0.004  -0.008   0.005  -0.001   0.002
  0.000  -0.003   0.006  -0.008   0.002  -0.004   0.001   0.001   0.003   0.006   0.004   0.006   0.005   0.001   0.002   0.000
  0.001   0.002  -0.007   0.011   0.006   0.003  -0.003  -0.002  -0.004  -0.011  -0.009  -0.001   0.000  -0.001  -0.003  -0.002
  0.003   0.005  -0.013   0.000   0.002   0.002   0.001  -0.001   0.008  -0.006  -0.002   0.004  -0.013   0.002  -0.002  -0.001
  0.004  -0.009   0.003   0.009   0.003  -0.002  -0.003  -0.000   0.026  -0.024   0.009  -0.014  -0.012   0.005  -0.003   0.002
 -0.003  -0.018  -0.010   0.009   0.000   0.003  -0.005   0.002   0.001   0.001   0.002   0.006  -0.009  -0.001  -0.000  -0.001
  0.000  -0.000  -0.005  -0.008  -0.013   0.002   0.003   0.002   0.024   0.017  -0.000  -0.012   0.016   0.003   0.004  -0.002
  0.001   0.001  -0.000  -0.003   0.003   0.000   0.000  -0.001  -0.026   0.005  -0.008   0.003   0.009  -0.005   0.001  -0.002
 -0.000   0.003  -0.007   0.007  -0.002   0.004  -0.001  -0.000  -0.002  -0.006  -0.003  -0.006  -0.006  -0.001  -0.002  -0.001
 -0.002  -0.004   0.007  -0.011  -0.006  -0.003   0.003   0.002   0.001   0.010   0.007   0.002   0.001   0.001   0.003   0.001
 -0.003  -0.008   0.012  -0.000  -0.002  -0.002  -0.000   0.001  -0.008   0.008   0.003  -0.005   0.013  -0.002   0.002   0.001


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -33.83     15.00
 species Ce NT=   1 L=   0     0.989    -0.085
 species Ce NT=   1 L=   1     0.969     0.020
 species Ce NT=   1 L=   2     0.724    -0.764
 species Ce NT=   1 L=   3     0.959     0.965
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.936



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.018   5.843   0.962   0.712   9.535
    2        2.036   5.837   1.054   0.780   9.707
    3        2.031   5.844   0.990   0.702   9.567
    4        2.030   5.852   1.055   0.744   9.681
    5        2.031   5.857   1.006   0.718   9.613
    6        2.021   5.850   1.004   0.665   9.541
    7        2.211   5.649   0.681   0.406   8.947
    8        2.037   5.844   1.061   0.769   9.711
    9        2.076   5.760   1.329   0.977  10.142
   10        2.226   5.849   2.851   2.507  13.434
   11        2.031   5.851   1.047   0.787   9.715
   12        2.018   5.812   0.730   0.379   8.939
   13        2.034   5.832   0.973   0.738   9.577
   14        2.060   5.823   0.854   0.472   9.210
   15        2.031   5.853   0.968   0.700   9.552
   16        2.031   5.824   0.991   0.741   9.586
   17        2.326   5.731   0.492   0.249   8.798
   18        2.031   5.838   0.983   0.708   9.560
   19        2.036   5.846   0.941   0.649   9.471
   20        2.060   5.808   1.289   1.022  10.179
   21        2.050   5.811   1.039   0.792   9.692
   22        2.049   5.843   0.917   0.578   9.387
   23        2.029   5.850   1.033   0.776   9.688
   24        2.022   5.844   0.951   0.739   9.556
   25        2.102   5.848   1.012   1.183  10.146
   26        2.091   5.861   0.568   0.422   8.942
   27        2.053   5.814   1.216   0.829   9.912
   28        2.049   5.843   0.995   0.708   9.594
   29        2.032   5.841   0.850   0.536   9.259
   30        2.025   5.840   0.921   0.680   9.466
   31        2.031   5.848   0.980   0.636   9.495
   32        2.034   5.849   1.068   0.856   9.807
   33        1.603   3.673   0.000   0.000   5.275
   34        1.631   3.838   0.000   0.000   5.469
   35        1.583   3.544   0.000   0.000   5.128
   36        1.585   3.605   0.000   0.000   5.190
   37        1.585   3.666   0.000   0.000   5.251
   38        1.598   3.640   0.000   0.000   5.237
   39        1.584   3.561   0.000   0.000   5.144
   40        1.605   3.656   0.000   0.000   5.261
   41        1.596   3.634   0.000   0.000   5.231
   42        1.590   3.603   0.000   0.000   5.193
   43        1.592   3.636   0.000   0.000   5.228
   44        1.603   3.697   0.000   0.000   5.300
   45        1.592   3.623   0.000   0.000   5.215
   46        1.616   3.660   0.000   0.000   5.276
   47        1.586   3.603   0.000   0.000   5.189
   48        1.590   3.608   0.000   0.000   5.198
   49        1.588   3.623   0.000   0.000   5.211
   50        1.593   3.686   0.000   0.000   5.279
   51        1.602   3.605   0.000   0.000   5.208
   52        1.619   3.649   0.000   0.000   5.268
   53        1.590   3.631   0.000   0.000   5.221
   54        1.610   3.711   0.000   0.000   5.321
   55        1.660   3.881   0.000   0.000   5.541
   56        1.592   3.684   0.000   0.000   5.277
   57        1.593   3.605   0.000   0.000   5.198
   58        1.591   3.620   0.000   0.000   5.211
   59        1.585   3.579   0.000   0.000   5.164
   60        1.601   3.661   0.000   0.000   5.262
   61        1.604   3.620   0.000   0.000   5.224
   62        1.590   3.615   0.000   0.000   5.205
   63        1.595   3.665   0.000   0.000   5.260
   64        1.585   3.587   0.000   0.000   5.172
   65        1.674   3.905   0.000   0.000   5.579
   66        1.590   3.619   0.000   0.000   5.209
   67        1.591   3.631   0.000   0.000   5.222
   68        1.601   3.769   0.000   0.000   5.370
   69        1.613   3.695   0.000   0.000   5.308
   70        1.605   3.648   0.000   0.000   5.253
   71        1.592   3.596   0.000   0.000   5.188
   72        1.601   3.636   0.000   0.000   5.237
   73        1.598   3.703   0.000   0.000   5.301
   74        1.584   3.578   0.000   0.000   5.162
   75        1.596   3.608   0.000   0.000   5.205
   76        1.585   3.580   0.000   0.000   5.165
   77        1.624   3.853   0.000   0.000   5.476
   78        1.591   3.625   0.000   0.000   5.215
   79        1.617   3.719   0.000   0.000   5.336
   80        1.607   3.655   0.000   0.000   5.263
   81        1.590   3.628   0.000   0.000   5.218
   82        1.603   3.632   0.000   0.000   5.236
   83        1.583   3.533   0.000   0.000   5.116
   84        1.593   3.613   0.000   0.000   5.206
   85        1.585   3.599   0.000   0.000   5.184
   86        1.589   3.611   0.000   0.000   5.200
   87        1.588   3.610   0.000   0.000   5.198
   88        1.614   3.685   0.000   0.000   5.298
   89        1.611   3.724   0.000   0.000   5.335
   90        1.592   3.590   0.000   0.000   5.182
   91        1.598   3.643   0.000   0.000   5.241
   92        1.588   3.630   0.000   0.000   5.219
   93        1.593   3.631   0.000   0.000   5.224
   94        1.599   3.596   0.000   0.000   5.195
   95        1.588   3.596   0.000   0.000   5.184
--------------------------------------------------
tot        166.662 416.301  32.813  24.159 639.935



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000   0.000  -0.000   0.009   0.010
    2       -0.001   0.000  -0.005  -0.002  -0.007
    3        0.000  -0.000  -0.001   0.028   0.027
    4       -0.000   0.000  -0.001   0.016   0.015
    5        0.000   0.001  -0.008  -0.020  -0.028
    6       -0.001  -0.000  -0.011  -0.011  -0.024
    7       -0.003  -0.009  -0.000   0.007  -0.005
    8       -0.000  -0.001   0.000   0.001   0.000
    9       -0.004  -0.004  -0.012   0.043   0.023
   10        0.003   0.010   0.006  -0.021  -0.001
   11        0.000  -0.000  -0.001  -0.007  -0.008
   12        0.002   0.005   0.001   0.006   0.015
   13        0.001   0.000   0.000   0.032   0.034
   14       -0.006   0.001  -0.004  -0.018  -0.026
   15       -0.001   0.000  -0.002  -0.003  -0.005
   16        0.000   0.001  -0.003   0.042   0.041
   17       -0.002   0.001  -0.024  -0.014  -0.039
   18       -0.004   0.001  -0.002  -0.010  -0.015
   19       -0.002  -0.000   0.004   0.059   0.060
   20       -0.001  -0.005  -0.007  -0.037  -0.050
   21       -0.001  -0.002  -0.010  -0.066  -0.079
   22       -0.001  -0.000  -0.001   0.012   0.010
   23       -0.000   0.001   0.000  -0.010  -0.009
   24        0.000  -0.000  -0.001   0.017   0.017
   25       -0.003   0.001   0.001   0.433   0.432
   26       -0.014  -0.004  -0.006   0.019  -0.005
   27        0.000  -0.001  -0.002  -0.003  -0.006
   28       -0.002  -0.001   0.002   0.020   0.020
   29       -0.001   0.000   0.001   0.008   0.008
   30       -0.000   0.001  -0.001   0.001  -0.000
   31        0.000   0.001   0.001   0.003   0.005
   32       -0.001  -0.000   0.001   0.029   0.029
   33       -0.000  -0.028   0.000   0.000  -0.028
   34       -0.001  -0.037   0.000   0.000  -0.038
   35       -0.000  -0.009   0.000   0.000  -0.009
   36        0.000   0.001   0.000   0.000   0.002
   37       -0.000  -0.004   0.000   0.000  -0.005
   38       -0.001  -0.065   0.000   0.000  -0.066
   39        0.000   0.001   0.000   0.000   0.001
   40       -0.000  -0.001   0.000   0.000  -0.001
   41       -0.000  -0.001   0.000   0.000  -0.001
   42        0.000   0.004   0.000   0.000   0.004
   43        0.000   0.004   0.000   0.000   0.004
   44        0.000   0.000   0.000   0.000   0.001
   45       -0.000  -0.017   0.000   0.000  -0.017
   46        0.001   0.009   0.000   0.000   0.010
   47       -0.000  -0.002   0.000   0.000  -0.002
   48        0.000   0.001   0.000   0.000   0.001
   49       -0.000  -0.004   0.000   0.000  -0.005
   50        0.000   0.023   0.000   0.000   0.023
   51        0.000   0.004   0.000   0.000   0.004
   52        0.000  -0.006   0.000   0.000  -0.006
   53        0.000   0.005   0.000   0.000   0.005
   54        0.000   0.013   0.000   0.000   0.013
   55        0.001   0.003   0.000   0.000   0.003
   56       -0.000  -0.000   0.000   0.000  -0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.001   0.000   0.000  -0.001
   59        0.000   0.006   0.000   0.000   0.006
   60        0.001   0.020   0.000   0.000   0.021
   61        0.001   0.003   0.000   0.000   0.003
   62        0.000   0.003   0.000   0.000   0.003
   63       -0.000   0.002   0.000   0.000   0.002
   64        0.000   0.007   0.000   0.000   0.007
   65        0.000   0.017   0.000   0.000   0.017
   66       -0.000  -0.002   0.000   0.000  -0.002
   67        0.000   0.001   0.000   0.000   0.001
   68       -0.008   0.055   0.000   0.000   0.047
   69        0.000  -0.001   0.000   0.000  -0.001
   70        0.000  -0.004   0.000   0.000  -0.004
   71        0.000  -0.004   0.000   0.000  -0.004
   72       -0.000  -0.017   0.000   0.000  -0.017
   73       -0.000  -0.015   0.000   0.000  -0.016
   74        0.000   0.003   0.000   0.000   0.003
   75        0.000  -0.001   0.000   0.000  -0.001
   76       -0.000  -0.001   0.000   0.000  -0.001
   77        0.001   0.012   0.000   0.000   0.013
   78        0.000  -0.001   0.000   0.000  -0.001
   79       -0.000  -0.008   0.000   0.000  -0.009
   80        0.000  -0.022   0.000   0.000  -0.021
   81        0.000   0.003   0.000   0.000   0.003
   82       -0.001  -0.002   0.000   0.000  -0.002
   83        0.000  -0.001   0.000   0.000  -0.001
   84       -0.000  -0.001   0.000   0.000  -0.001
   85       -0.000  -0.001   0.000   0.000  -0.001
   86       -0.000  -0.004   0.000   0.000  -0.004
   87        0.000   0.005   0.000   0.000   0.006
   88       -0.000   0.004   0.000   0.000   0.004
   89       -0.003  -0.142   0.000   0.000  -0.145
   90       -0.000  -0.003   0.000   0.000  -0.004
   91       -0.000  -0.002   0.000   0.000  -0.002
   92        0.000   0.002   0.000   0.000   0.002
   93        0.000   0.004   0.000   0.000   0.004
   94       -0.000  -0.003   0.000   0.000  -0.003
   95        0.000   0.008   0.000   0.000   0.008
--------------------------------------------------
tot         -0.049  -0.190  -0.082   0.566   0.244

    CHARGE:  cpu time      0.0755: real time      0.0755
    FORLOC:  cpu time      0.0145: real time      0.0146
    FORHF :  cpu time     56.4611: real time     56.4938
    FORNL :  cpu time      0.6423: real time      0.6424
    STRESS:  cpu time      1.9388: real time      1.9403
    FORCOR:  cpu time      0.2717: real time      0.2717
    FORHAR:  cpu time      0.0241: real time      0.0241
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -17940.67514-17901.23662-17893.94610   410.16124   316.83532  -271.26479
  Hartree  4055.36551  4061.87812  4138.12564   124.15591   126.83614     4.21892
  E(xc)   -2787.85415 -2787.86865 -2788.03143     1.11891     0.60615    -0.50040
  Local   -2458.25936 -2501.10269 -2611.08829  -552.30342  -429.31611   241.18358
  n-local   601.86273   597.24304   610.65614    -7.36803    -8.67423    15.58591
  augment  -520.86931  -520.59163  -522.91987    -2.07196    -1.74241     0.40180
  Kinetic 15636.86074 15648.77614 15625.27173    13.95007     8.48698   -18.14184
  Fock     -996.20139  -997.63013  -992.13475    -5.49610    -5.55322     5.39208
  -------------------------------------------------------------------------------------
  Total     -49.59828   -40.36031   -73.89484   -17.85339     7.47863   -23.12474
  in kB     -64.30028   -52.32398   -95.79887   -23.14552     9.69546   -29.97942
  external pressure =      -70.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.319E+02 -.504E+02 -.588E+02   -.422E+02 0.666E+02 0.682E+02   -.166E+01 -.341E+00 -.365E+00   0.107E+02 -.150E+02 -.795E+01
   -.151E+02 0.869E+02 -.186E+02   -.401E+01 -.790E+02 0.224E+02   0.103E+01 -.163E+01 0.105E+01   0.154E+02 -.633E+01 -.563E+01
   0.116E+02 0.157E+01 -.119E+03   -.289E+02 0.116E+02 0.120E+03   -.909E+00 0.891E+00 0.320E+01   0.181E+02 -.162E+02 -.257E+01
   -.274E+02 -.394E+02 -.145E+01   0.393E+02 0.529E+02 -.435E+01   0.138E+01 0.294E+00 -.548E+00   -.107E+02 -.143E+02 0.710E+01
   -.682E+02 -.102E+03 -.115E+03   0.929E+02 0.108E+03 0.130E+03   0.111E+01 -.246E+00 -.550E+00   -.216E+02 -.514E+01 -.120E+02
   0.181E+03 0.848E+02 -.146E+03   -.195E+03 -.113E+03 0.164E+03   -.161E+01 -.275E+00 0.675E+00   0.123E+02 0.234E+02 -.147E+02
   0.512E+02 -.854E+02 -.408E+02   -.671E+02 0.792E+02 0.370E+02   -.998E+00 0.115E+01 0.565E+00   0.156E+02 0.722E+01 0.682E+01
   0.286E+02 -.103E+03 -.218E+02   -.136E+02 0.113E+03 0.223E+02   -.150E+01 0.121E+01 0.177E+01   -.143E+02 -.130E+02 -.206E+01
   0.317E+03 -.360E+03 -.660E+01   -.323E+03 0.376E+03 -.111E+02   -.574E+01 0.370E+01 -.266E+01   0.110E+02 -.148E+02 0.147E+02
   0.204E+03 0.915E+01 -.316E+03   -.249E+03 -.240E+02 0.350E+03   -.276E+01 0.115E+01 0.447E+01   0.222E+02 0.198E+02 -.107E+02
   -.464E+02 -.271E+02 0.602E+02   0.408E+02 0.284E+02 -.678E+02   -.194E+00 0.386E-02 -.336E+00   0.695E+01 -.137E+01 0.666E+01
   0.102E+03 0.111E+01 0.405E+01   -.102E+03 0.144E+02 -.129E+02   -.114E+01 -.365E-01 -.103E-01   0.298E+01 -.125E+02 0.814E+01
   -.549E+02 -.965E+02 0.419E+02   0.480E+02 0.103E+03 -.449E+02   0.184E+01 0.157E+01 0.423E-01   0.434E+01 -.630E+01 0.182E+01
   -.133E+03 0.247E+02 -.820E+02   0.145E+03 -.407E+02 0.750E+02   -.608E+00 0.402E+00 0.145E+01   -.996E+01 0.162E+02 0.431E+01
   0.245E+02 0.900E+02 -.102E+03   -.182E+02 -.919E+02 0.105E+03   -.105E+01 -.563E+00 0.822E-01   -.796E+01 0.431E+01 -.136E+01
   -.136E+03 -.108E+03 -.182E+02   0.145E+03 0.114E+03 0.273E+02   0.931E+00 0.189E+01 -.102E+01   -.101E+02 -.861E+01 -.676E+01
   -.242E+03 0.175E+03 -.981E+02   0.257E+03 -.192E+03 0.947E+02   0.170E+01 -.883E+00 0.400E+00   -.167E+02 0.182E+02 0.627E+00
   0.377E+02 0.593E+02 -.327E+02   -.419E+02 -.706E+02 0.414E+02   0.119E+01 0.239E+01 -.929E+00   0.556E+01 0.942E+01 -.616E+01
   0.876E+02 -.582E+02 0.729E+01   -.762E+02 0.628E+02 -.941E+01   -.332E+00 0.967E+00 0.839E+00   -.119E+02 -.603E+01 -.124E+01
   -.177E+03 -.321E+03 0.254E+03   0.175E+03 0.323E+03 -.259E+03   0.286E+01 0.302E+01 -.324E+01   -.118E+01 -.375E+01 0.864E+01
   0.207E+03 0.222E+03 0.283E+03   -.205E+03 -.223E+03 -.293E+03   -.151E+01 -.217E+01 -.200E+01   0.936E+00 0.363E+01 0.951E+01
   0.111E+03 -.826E+02 0.825E+02   -.121E+03 0.727E+02 -.873E+02   -.216E+01 0.158E+01 0.107E+01   0.105E+02 0.933E+01 -.135E+01
   0.452E+02 -.433E+02 0.247E+02   -.441E+02 0.519E+02 -.191E+02   -.122E+01 0.101E+01 -.188E+01   -.155E+01 -.791E+01 -.197E+01
   -.313E+02 -.505E+02 0.738E+02   0.233E+02 0.583E+02 -.648E+02   0.957E+00 -.205E-02 -.308E+00   0.746E+01 -.678E+01 -.860E+01
   0.426E+02 0.104E+03 0.544E+02   -.488E+02 -.112E+03 -.556E+02   -.973E+00 -.615E+00 0.187E+00   0.507E+01 0.652E+01 0.264E+01
   -.125E+02 0.378E+02 0.701E+02   0.251E+02 -.380E+02 -.518E+02   -.493E+00 -.290E+00 -.124E+00   -.149E+02 0.396E+01 -.174E+02
   -.297E+03 0.486E+02 0.134E+03   0.291E+03 -.613E+02 -.138E+03   0.511E+01 0.506E+00 -.170E+01   0.262E+01 0.897E+01 0.179E+01
   -.219E+02 0.229E+03 0.130E+03   0.253E+02 -.227E+03 -.136E+03   0.449E+00 -.243E+01 -.173E+01   -.376E+01 -.857E+00 0.566E+01
   0.328E+02 -.483E+02 0.246E+02   -.236E+02 0.481E+02 -.264E+02   -.931E+00 0.103E+01 0.331E+00   -.723E+01 -.117E+01 0.134E+01
   -.610E+02 0.963E+02 0.704E+02   0.657E+02 -.105E+03 -.710E+02   0.135E+01 -.102E+01 -.147E+00   -.694E+01 0.798E+01 -.785E+00
   -.402E+02 0.518E+02 0.241E+01   0.309E+02 -.552E+02 -.107E+02   0.137E+01 -.435E+00 0.363E-01   0.739E+01 0.367E+01 0.662E+01
   -.756E+02 0.179E+02 -.139E+02   0.824E+02 -.182E+02 0.710E+01   0.138E+01 -.653E+00 0.873E+00   -.614E+01 0.183E+01 0.690E+01
   -.252E+02 0.578E+02 0.520E+02   0.239E+02 -.543E+02 -.637E+02   0.247E+01 0.199E+01 0.330E+01   -.146E+01 -.627E+01 0.645E+01
   -.765E+02 0.137E+03 -.193E+02   0.850E+02 -.136E+03 0.524E+02   0.975E+01 -.126E+02 0.424E+01   -.166E+02 0.653E+01 -.342E+02
   -.647E+02 -.224E+02 0.969E+02   0.718E+02 0.210E+02 -.105E+03   -.328E+01 -.137E+01 0.365E+01   -.475E+01 0.212E+01 0.517E+01
   0.116E+03 0.579E+02 -.305E+02   -.117E+03 -.741E+02 0.253E+02   -.395E+01 0.669E+01 0.318E+01   0.350E+01 0.107E+02 0.357E+01
   0.409E+02 -.275E+02 0.373E+02   -.488E+02 0.362E+02 -.270E+02   -.285E+01 0.347E+01 0.544E+01   0.104E+02 -.127E+02 -.173E+02
   -.116E+02 -.777E+02 0.817E+02   0.210E+02 0.826E+02 -.830E+02   -.219E+01 0.150E+01 0.213E-01   -.849E+01 -.641E+01 -.678E+00
   0.167E+02 0.488E+02 0.829E+02   -.186E+02 -.459E+02 -.786E+02   -.153E+01 0.360E+01 0.168E+00   0.449E+01 -.628E+01 -.500E+01
   0.789E+01 -.176E+02 -.159E+02   -.131E+02 0.183E+02 0.240E+02   0.241E+01 -.664E+01 -.276E+01   0.171E+01 0.609E+01 -.357E+01
   0.304E+02 -.337E+02 -.312E+02   -.314E+02 0.378E+02 0.377E+02   0.278E+01 -.199E+01 -.371E+01   -.219E+01 -.124E+01 -.168E+01
   -.403E+02 0.445E+02 0.431E+02   0.324E+02 -.453E+02 -.522E+02   -.231E+01 -.287E+01 0.167E+01   0.104E+02 0.255E+01 0.594E+01
   -.292E+01 0.867E+01 -.267E+02   0.103E+02 -.515E+01 0.246E+02   0.203E+01 -.221E+01 -.316E+01   -.948E+01 -.958E+00 0.445E+01
   -.909E+02 -.775E+02 -.143E+03   0.107E+03 0.725E+02 0.147E+03   -.234E+01 -.116E+01 -.167E+00   -.148E+02 0.714E+01 -.301E+01
   0.456E+01 0.438E+02 0.414E+02   -.329E+01 -.448E+02 -.420E+02   0.259E+00 0.299E+01 0.919E+00   -.160E+01 -.821E+00 -.177E+00
   -.673E+02 0.233E+02 -.473E+02   0.715E+02 -.420E+02 0.482E+02   -.717E+01 0.124E+02 -.366E+01   0.782E+01 0.254E+01 0.591E+01
   0.331E+02 0.860E+02 0.737E+02   -.362E+02 -.880E+02 -.797E+02   0.297E+01 -.205E+01 0.281E+01   0.667E+00 0.344E+01 0.353E+01
   -.346E+02 0.244E+02 0.484E+02   0.319E+02 -.261E+02 -.546E+02   -.200E+00 0.152E+01 0.147E+01   0.346E+01 -.146E+01 0.394E+01
   0.409E+02 -.916E+01 -.627E+00   -.345E+02 0.703E+01 0.505E+01   -.625E+00 -.637E+00 -.188E+00   -.635E+01 0.247E+01 -.334E+01
   0.836E+01 -.258E+02 -.194E+02   -.345E+01 0.221E+02 0.317E+02   -.230E+01 0.641E+00 -.386E+01   -.287E+01 0.375E+01 -.885E+01
   0.266E+02 -.312E+02 -.313E+01   -.311E+02 0.171E+02 -.656E+01   0.957E+00 0.898E+00 0.495E+00   0.272E+01 0.144E+02 0.846E+01
   0.379E+02 -.358E+02 -.264E+02   -.281E+02 0.483E+02 0.164E+02   0.104E+01 -.572E+00 -.463E+01   -.104E+02 -.873E+01 0.132E+02
   0.193E+02 -.222E+02 0.595E+01   -.128E+02 0.212E+02 -.694E+01   -.444E+00 0.114E+01 0.290E+01   -.692E+01 0.823E-01 -.133E+01
   0.207E+03 0.983E+02 -.359E+02   -.226E+03 -.108E+03 0.480E+02   0.537E+01 0.140E+01 -.889E+01   0.914E+01 0.367E+01 -.776E+01
   -.139E+03 -.224E+03 0.774E+02   0.143E+03 0.234E+03 -.836E+02   -.668E+01 -.164E+02 0.265E+01   0.190E+02 0.247E+02 -.761E+01
   0.299E+02 0.185E+02 -.921E+01   -.126E+02 -.507E+01 -.175E+01   0.688E+01 0.279E+01 -.948E+00   -.258E+02 -.169E+02 0.122E+02
   -.259E+02 -.435E+02 0.581E+02   0.265E+02 0.449E+02 -.625E+02   -.263E+01 0.109E+01 0.187E+01   0.176E+01 -.356E+01 0.173E+01
   -.597E+01 -.781E+01 -.461E+02   0.227E+01 0.146E+02 0.522E+02   0.416E+00 -.150E+01 -.299E+01   0.324E+01 -.481E+01 -.248E+01
   0.254E+00 0.115E+02 0.368E+02   -.415E+01 -.687E+01 -.365E+02   -.202E+01 0.303E+00 0.159E+01   0.497E+01 -.615E+01 -.285E+01
   0.103E+03 0.169E+03 -.105E+03   -.103E+03 -.185E+03 0.102E+03   0.170E+01 0.495E+01 0.215E+01   -.324E+01 0.952E+01 0.413E+00
   0.344E+02 0.417E+02 -.213E+02   -.531E+02 -.362E+02 0.313E+02   0.223E+01 0.464E+01 -.297E+00   0.151E+02 -.963E+01 -.880E+01
   -.999E+01 -.306E+02 0.533E+01   0.917E+01 0.370E+02 -.812E+01   -.170E+01 0.368E+00 0.112E+01   0.233E+01 -.652E+01 0.879E+00
   -.393E+02 -.135E+03 -.430E+02   0.456E+02 0.153E+03 0.386E+02   -.936E+00 -.436E+01 0.381E+01   -.351E+01 -.111E+02 0.932E-01
   0.341E+02 -.728E+02 -.277E+02   -.419E+02 0.872E+02 0.283E+02   0.444E+00 -.396E+01 0.725E+00   0.807E+01 -.926E+01 -.794E+00
   -.231E+03 0.221E+03 0.323E+02   0.253E+03 -.265E+03 -.456E+02   -.113E+02 0.135E+02 0.648E+01   0.116E+02 0.726E+01 -.795E+01
   0.358E+02 0.824E+01 -.444E+02   -.355E+02 -.787E+01 0.464E+02   0.210E+01 0.126E+01 -.439E+01   -.346E+01 -.294E+01 0.325E+01
   -.234E+02 -.181E+02 -.748E+02   0.352E+02 0.195E+02 0.770E+02   -.263E+01 0.265E+01 -.312E-01   -.972E+01 -.472E+01 -.511E+00
   0.368E+02 -.448E+02 -.192E+03   -.337E+02 0.397E+02 0.196E+03   -.643E+00 0.205E+01 0.170E+00   -.223E+01 0.343E+01 -.209E+01
   0.662E+02 -.400E+02 -.357E+02   -.771E+02 0.234E+02 0.555E+02   -.263E+01 0.124E+00 -.512E+01   0.129E+02 0.161E+02 -.144E+02
   -.845E+00 0.640E+02 -.401E+02   -.131E+01 -.500E+02 0.353E+02   -.358E+01 0.784E+01 -.199E+01   0.696E+01 -.243E+02 0.982E+01
   0.268E+02 -.136E+03 0.472E+02   -.355E+02 0.138E+03 -.514E+02   0.508E+01 0.396E+01 0.730E+00   0.344E+01 -.399E+01 0.303E+01
   0.147E+03 -.968E+01 -.865E+02   -.150E+03 0.290E+02 0.742E+02   -.537E+01 -.110E+02 0.374E+01   0.557E+01 -.107E+02 0.112E+02
   -.563E+02 -.175E+02 0.556E+01   0.435E+02 -.163E+01 -.256E+01   0.836E+00 0.102E+01 0.894E+01   0.140E+02 0.210E+02 -.105E+02
   -.368E+02 -.767E+02 0.928E+01   0.265E+02 0.773E+02 -.382E+01   0.186E+01 -.189E+01 -.455E+00   0.992E+01 0.229E+01 -.412E+01
   0.151E+02 0.104E+03 -.145E+01   -.193E+02 -.104E+03 -.751E+00   0.186E+01 0.632E+01 0.521E+01   0.182E+01 -.838E+01 -.455E+00
   0.205E+02 -.401E+02 0.164E+02   -.242E+02 0.459E+02 -.157E+02   0.223E+01 -.238E+01 0.108E+01   0.165E+01 -.243E+01 -.141E+01
   -.740E+02 0.581E+02 -.101E+03   0.985E+02 -.632E+02 0.896E+02   0.250E+01 -.686E+01 0.480E+01   -.266E+02 0.124E+02 0.915E+01
   -.518E+02 0.230E+02 -.365E+02   0.556E+02 -.175E+02 0.401E+02   -.122E+01 -.126E+01 -.117E+01   -.108E+01 -.527E+01 -.259E+01
   -.115E+03 -.115E+03 0.133E+02   0.115E+03 0.111E+03 -.274E+00   0.553E+01 0.159E+01 -.952E+01   -.407E+01 0.410E+01 -.365E+01
   0.727E+02 0.164E+03 0.421E+02   -.680E+02 -.160E+03 -.396E+02   -.128E+01 -.679E+01 -.201E+01   -.418E+01 0.651E-01 0.634E+00
   -.334E+02 0.138E+02 0.165E+02   0.279E+02 -.989E+01 -.197E+02   -.156E+01 -.343E+01 0.312E+01   0.769E+01 -.203E+01 0.607E+00
   0.525E+02 0.104E+02 -.329E+02   -.545E+02 -.164E+02 0.384E+02   0.622E+01 0.500E+01 -.646E+01   -.734E+01 -.199E+01 0.387E+01
   0.711E+01 -.705E+02 0.127E+03   -.104E+02 0.701E+02 -.128E+03   0.280E+01 -.735E+00 -.890E+00   0.148E+01 0.247E+01 0.238E+01
   0.148E+02 -.157E+02 0.351E+02   -.111E+02 0.162E+02 -.345E+02   -.237E+01 -.592E+01 -.822E+00   -.287E+00 0.636E+01 0.101E+01
   0.146E+02 -.630E+02 0.351E+02   -.124E+02 0.621E+02 -.369E+02   -.375E+00 0.170E+01 0.161E+01   -.190E+01 0.614E+00 -.949E+00
   -.204E+02 -.333E+02 -.486E+02   0.197E+02 0.411E+02 0.559E+02   0.178E+01 -.182E+01 -.217E+01   -.541E-01 -.649E+01 -.470E+01
   0.231E+02 0.208E+02 0.330E+02   -.261E+02 -.230E+02 -.346E+02   0.243E+00 0.136E+01 0.268E+01   0.336E+01 0.149E+01 -.109E+01
   -.438E+02 0.292E+01 -.133E+02   0.492E+02 -.213E+02 -.858E+01   -.570E+00 0.984E+00 -.209E+01   -.763E+00 0.143E+02 0.207E+02
   -.365E+01 0.154E+02 0.572E+02   0.151E+02 -.128E+02 -.520E+02   0.328E+01 0.527E+01 0.604E+01   -.154E+02 -.690E+01 -.116E+02
   -.440E+02 0.722E+02 0.100E+03   0.466E+02 -.779E+02 -.105E+03   -.228E+01 0.378E+01 0.240E+01   -.128E+01 0.264E+01 0.127E+01
   -.201E+02 0.172E+02 0.136E+02   0.238E+02 -.158E+02 -.139E+02   -.285E+01 0.829E+00 -.163E+01   -.456E+00 -.267E+01 0.249E+01
   -.141E+02 -.331E+01 0.382E+01   0.229E+02 -.995E+00 -.818E+01   0.204E+01 -.315E+00 0.145E+01   -.106E+02 0.460E+01 0.258E+01
   0.216E+02 0.491E+02 -.150E+02   -.235E+02 -.576E+02 0.158E+02   -.124E+01 0.141E+01 0.177E+00   0.239E+01 0.726E+01 -.257E+01
   -.263E+02 0.305E+02 -.307E+02   0.177E+02 -.231E+02 0.297E+02   0.961E+00 0.346E+00 -.179E+01   0.754E+01 -.917E+01 0.235E+01
   0.155E+02 0.307E+02 -.270E+02   -.128E+02 -.311E+02 0.282E+02   0.103E+01 0.238E+01 -.335E+01   -.419E+01 -.285E+01 0.211E+01
 -----------------------------------------------------------------------------------------------
   0.630E+01 -.354E+02 0.235E+02   0.888E-13 0.117E-12 -.988E-12   -.417E+01 0.264E+02 0.131E+02   0.127E+01 0.274E+01 -.337E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.47541      0.14982     10.71169        -1.800376      0.756100      0.989423
      8.09718      2.87620     -0.03018        -2.481920     -0.496248     -0.443874
      8.18239      0.05880      2.31659        -0.311452     -1.801558      2.974265
     -0.06818      0.09037     10.47709         3.074968     -0.385715      0.554525
      2.47355      2.74248     -0.14242         4.723765      0.257563      1.223335
      5.59383      5.41149     -0.04334        -3.403151     -4.984513      3.291063
      8.09810      7.98501     10.57942        -1.437527      2.333514      3.795582
      2.71887     10.67924      2.53155        -1.287961     -1.645999      0.780932
      5.48640      2.38743      3.11369        -3.065183      6.039689     -6.977363
      8.31642      5.34226      2.30363       -27.657787      6.158529     29.862653
      5.34230     10.50510      5.37476         1.196006     -0.135054     -1.370425
      7.99690      2.56309      5.28885         0.928043      2.873858     -0.732896
      8.03124     -0.08146      7.94508        -0.223763      2.736044     -1.234417
     -0.01483      5.40566      0.06303         1.143424      0.752002     -1.062180
      2.90732      8.04834      0.03822        -3.097581      1.805679      1.440636
      0.06079      2.48016      2.61347         0.183617      0.072996      0.699807
      2.21236      5.61747      3.21466        -0.652735      0.737030     -2.794278
      5.42161      7.92226      2.67184         3.015499      1.446720      1.524378
      0.03310     -0.04612      5.34504        -0.918614     -0.176892     -2.318628
      2.66979      2.43604      5.54595         0.996190      2.518536     -1.317466
      5.40342      5.57061      5.73671         0.627160     -0.235371     -3.118497
      8.16365      8.01184      5.22615        -1.784229      1.430278     -4.864903
      2.84682     -0.05425      8.15128        -1.938602      2.022692      1.249134
      5.30425      2.65459      8.08890         0.790734      1.112692     -0.023887
      8.09246      5.45525      7.94464        -2.385578     -2.418677      1.553792
     -0.05948      8.15767      2.43257        -3.083820      3.426251      0.301169
     -0.39387      5.63426      5.58513         2.760754     -2.912156     -4.758016
      2.59064      8.35692      5.61519         0.323329     -1.257187     -2.851878
     -0.05344      2.81761      7.91100         0.729518     -0.126326     -0.097053
      2.67082      5.52418      8.28326        -0.554908     -1.591206     -1.633255
      5.39507      8.11598      8.18303        -0.158444     -0.304395     -1.778169
     -0.02163      8.04582      8.08017         2.608891      0.633104      0.973781
      9.32013      4.20159      4.41039         0.026172     -0.527429     -1.493126
      0.84473      7.52265      4.15549         3.062679     -6.718980      3.706840
      1.40339      4.34916      6.64005        -1.514063     -0.903121      1.133221
      6.85688      6.42107      3.85539        -1.775252      2.283000      2.148334
      9.50795      9.42700      4.02221        -0.805536     -0.067462     -0.758430
      1.56754      1.11754      4.20576        -1.712454      0.233895     -2.015344
      6.56710      3.99470      6.69531         0.860206      0.708844     -0.535773
      9.32466      6.94245      6.71902        -0.743031     -0.957404      1.310329
      1.27272      9.49938      6.75340        -0.043892      0.611258      0.534877
      9.32651      4.18532      9.54804        -0.205579     -1.590487     -1.263283
      1.34903      6.81928      9.58959         0.141617      0.020478     -1.321611
      1.44806      3.91276      1.29612        -1.834798      0.882769      0.992731
      3.96534      9.29032      3.88117        -0.032868      1.597095      0.254569
      6.55665      1.09178      3.78178         3.757259     -1.846013      2.529010
      3.93864      6.90758      6.97846         1.012302     -1.006122      0.676368
      6.62674      9.43535      6.81220         0.568617     -1.478328     -0.612578
      9.54257      1.43483      6.44709        -0.748955     -0.398010      0.830608
      3.99572      4.00903      9.37783        -0.628264      0.849448     -1.060548
      6.66980      6.51583      9.15895        -0.609099      1.286157     -0.678983
      9.65584      9.10206      9.46703         0.541859      3.128390     -2.149862
      1.37987      1.44110      9.05231        -0.915545      0.415541      1.009433
      7.00221      4.27663      1.33336        -4.117114     -4.236157     -5.977466
      9.08322      6.51030      1.54484        14.596102     16.814037    -10.791081
      1.47516      9.33599      1.29849        -0.630465     -0.176638      0.032226
      4.09073      1.34651      6.89665        -0.726565     -0.960856     -0.573366
      4.14737      9.36180      9.37435         0.007073      0.234880      0.171111
      6.92751      1.58355      9.42763        -1.278324     -1.229310     -0.719309
      4.18262      6.74720      1.51999        -1.016610     -0.864249     -0.588484
      6.89026      9.45233      1.20950        -0.982625      1.170823      0.770427
      9.41262      1.52311      1.18504        -0.465735      0.360181     -0.676109
      3.75812      1.24877      1.32938         1.724443      1.349977      0.075060
      6.58477      1.43603      1.28910         0.870501      0.640872      0.587570
      9.26807      4.36869      1.61709        20.278189    -20.916062    -13.822287
      9.45214      1.43431      3.79083        -0.767833     -1.132574      0.185875
      1.27068      1.32247      0.97400        -0.978858     -0.265671      1.680418
      4.23836      3.79350      1.09044         0.129752      0.708205      1.986399
      6.72842      6.80987      1.23794        -0.981306     -0.340738     -0.576067
      9.52937      9.70160      1.08413         0.653670     -1.362466      2.700656
      4.02194      0.99605      4.21940         0.635828      2.690700     -0.459221
      6.98289      3.93915      3.56044        -3.133138     -4.120484      3.283015
      9.24475      6.65084      3.84968         2.161149      3.139522      2.785785
      6.55270      1.21428      6.49776         1.707546      0.748328      0.782761
      9.28926      4.20017      6.65379        -0.387138     -1.168095      3.354933
      9.41741      1.25441      9.08530         0.461583      0.703466      0.481667
      1.38624      6.67308      1.20686         0.727146     -0.532634      3.480725
      4.05511      9.49921      1.23832         1.387164     -1.206653     -0.396360
      0.99209      3.52767      4.21510         1.956537      1.542223     -1.646823
      4.43065      7.23518      4.49855        -1.022546     -3.748307      0.721920
      6.75132      9.47502      3.89701         0.369837     -2.083771      0.974844
      1.39619      1.60608      6.63731        -2.174623     -2.310852      1.912779
      3.92393      3.93843      6.56443         1.475663      1.283673      0.128905
      6.71803      6.83983      6.61431         0.687661      0.058367      0.654564
      9.35212      9.25911      6.79614        -0.117747      1.736502     -0.943281
      3.94933      1.40920      9.44264         1.352387     -0.781813      0.128429
      6.64293      3.98133      9.32686         0.619165      0.881286      0.289058
      9.25400      6.63202      9.44284         4.064377     -2.959944     -3.540204
      1.42487      9.49622      3.99100        -0.262697      1.743230      0.464264
      1.40167      6.80378      6.99911        -1.341528      1.277429     -1.172704
      4.02183      9.45636      6.75934        -0.046664     -0.298664      0.253735
      1.16813      4.13088      9.35307         0.518061     -0.046441     -0.140562
      4.18417      6.70222      9.66997        -0.945244      0.425273     -1.679423
      6.69443      9.76313      9.33909         0.028307     -1.411006     -0.701458
      1.53630      9.53836      9.44090        -0.295025     -0.521096     -0.556994
 -----------------------------------------------------------------------------------
    total drift:                                1.253739     -0.313441      3.648047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1000.57275508 eV

  energy  without entropy=    -1000.54607915  energy(sigma->0) =    -1000.55941712

 d Force = 0.3130451E+02[-0.446E+02, 0.107E+03]  d Energy =-0.4527548E+02 0.766E+02
 d Force =-0.6000022E+03[-0.172E+04, 0.515E+03]  d Ewald  =-0.6072226E+03 0.722E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9723: real time      3.9742


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   45.275480  1 .order  -31.304514 -107.246158   44.637131
  (g-gl).g = 0.114E+03      g.g   = 0.125E+03  gl.gl    = 0.118E+04
 g(Force)  = 0.125E+03   g(Stress)= 0.000E+00 ortho     = 0.107E+02
 gamma     =   0.09698
 trial     =   0.85301
 opt step  =   0.60232  (harmonic =   0.60232) maximal distance =0.32555138
 next E    = -1083.711974   (d E  = -37.86374)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0270: real time      0.1080
    FEWALD:  cpu time      0.0046: real time      0.0046

 real space projection operators:
  total allocation   :      64555.06 KBytes
  max/ min on nodes  :       4798.25       3676.50

    ORTHCH:  cpu time      0.2120: real time      0.2128
     LOOP+:  cpu time   1326.0409: real time   1327.4650


--------------------------------------- Ionic step        7  -------------------------------------------




--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2677: real time      0.2677
    SETDIJ:  cpu time      3.7220: real time      3.7240
     EDDAV:  cpu time     26.6820: real time     26.6996
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0776: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7515: real time     30.7712

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) : 0.8543573E+02  (-0.2235543E+03)
 number of electron     762.0000003 magnetization       0.0000003
 augmentation part       -3.6634078 magnetization       0.2538401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11760.50319703
  -exchange      EXHF   =      2091.52807200
  -V(xc)+E(xc)   XCENC  =      1537.22561122
  PAW double counting   =     65307.73327201   -64737.21677861
  entropy T*S    EENTRO =        -0.00003205
  eigenvalues    EBANDS =     -4564.15087363
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -974.99219015 eV

  energy without entropy =     -974.99215810  energy(sigma->0) =     -974.99217413
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2979
    SETDIJ:  cpu time      3.7544: real time      3.7557
     EDDAV:  cpu time     26.7803: real time     26.7997
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8961: real time     30.9350

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.2209694E+03  (-0.8577752E+03)
 number of electron     761.9999998 magnetization      -0.0000003
 augmentation part        1.3673619 magnetization       0.7094796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11784.02833823
  -exchange      EXHF   =      2058.73059410
  -V(xc)+E(xc)   XCENC  =      1536.18323232
  PAW double counting   =     65386.06307891   -64885.54901983
  entropy T*S    EENTRO =        -0.09610123
  eigenvalues    EBANDS =     -4657.65673370
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1195.96155173 eV

  energy without entropy =    -1195.86545050  energy(sigma->0) =    -1195.91350112
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2954
    SETDIJ:  cpu time      3.8101: real time      3.8113
     EDDAV:  cpu time     27.2120: real time     27.2320
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.3823: real time     31.4175

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1772268E+03  (-0.1269420E+03)
 number of electron     761.9999995 magnetization       0.0000002
 augmentation part      -12.5528502 magnetization       0.3738450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11750.98719487
  -exchange      EXHF   =      2020.02212585
  -V(xc)+E(xc)   XCENC  =      1528.23973473
  PAW double counting   =     64586.78639409   -64071.56686065
  entropy T*S    EENTRO =        -0.00003150
  eigenvalues    EBANDS =     -4481.62064031
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.73473673 eV

  energy without entropy =    -1018.73470523  energy(sigma->0) =    -1018.73472098
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2943
    SETDIJ:  cpu time      3.7915: real time      3.7933
     EDDAV:  cpu time     26.7294: real time     26.7483
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8800: real time     30.9165

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.2604169E+02  (-0.4755511E+02)
 number of electron     761.9999992 magnetization      -0.0000001
 augmentation part      -14.9548321 magnetization       0.0100174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11706.01298640
  -exchange      EXHF   =      2070.11392108
  -V(xc)+E(xc)   XCENC  =      1531.08209342
  PAW double counting   =     64570.40666152   -64017.67032091
  entropy T*S    EENTRO =        -0.00000020
  eigenvalues    EBANDS =     -4591.00415498
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.69305052 eV

  energy without entropy =     -992.69305033  energy(sigma->0) =     -992.69305042
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2959
    SETDIJ:  cpu time      3.7076: real time      3.7095
     EDDAV:  cpu time     27.5440: real time     27.5626
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.6121: real time     31.6470

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.2041963E+02  (-0.4163664E+02)
 number of electron     761.9999992 magnetization       0.0000001
 augmentation part       -5.2204610 magnetization      -0.0739724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11719.17619866
  -exchange      EXHF   =      2087.82239954
  -V(xc)+E(xc)   XCENC  =      1537.08865061
  PAW double counting   =     64191.30959432   -63614.43633850
  entropy T*S    EENTRO =        -0.01222932
  eigenvalues    EBANDS =     -4646.10028972
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.11267580 eV

  energy without entropy =    -1013.10044648  energy(sigma->0) =    -1013.10656114
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2962
    SETDIJ:  cpu time      3.7505: real time      3.7518
     EDDAV:  cpu time     26.7361: real time     26.7541
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8631: real time     30.8830

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.1643202E+03  (-0.8521240E+03)
 number of electron     761.9999992 magnetization      -0.0000000
 augmentation part        3.1132629 magnetization       0.0599270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11702.98344369
  -exchange      EXHF   =      2048.47368740
  -V(xc)+E(xc)   XCENC  =      1533.09926804
  PAW double counting   =     64472.08306266   -63960.82255245
  entropy T*S    EENTRO =        -0.08367735
  eigenvalues    EBANDS =     -4717.59099805
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1177.43291750 eV

  energy without entropy =    -1177.34924015  energy(sigma->0) =    -1177.39107883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.3019
    SETDIJ:  cpu time      3.8080: real time      3.8097
     EDDAV:  cpu time     27.0685: real time     27.0863
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.2351: real time     31.2779

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.1492247E+03  (-0.1704662E+03)
 number of electron     761.9999991 magnetization       0.0000000
 augmentation part      -14.4672326 magnetization      -0.0348234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11676.75274470
  -exchange      EXHF   =      2001.67193851
  -V(xc)+E(xc)   XCENC  =      1522.62035623
  PAW double counting   =     64013.74906401   -63499.38722359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4540.50132991
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1028.20820351 eV

  energy without entropy =    -1028.20820351  energy(sigma->0) =    -1028.20820351
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3046: real time      0.3226
    SETDIJ:  cpu time      3.7898: real time      3.7914
     EDDAV:  cpu time     27.3439: real time     27.3628
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5171: real time     31.5556

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.3127540E+02  (-0.5295516E+02)
 number of electron     761.9999990 magnetization       0.0000000
 augmentation part      -15.5005839 magnetization       0.0358203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11635.23145643
  -exchange      EXHF   =      2074.05476228
  -V(xc)+E(xc)   XCENC  =      1528.42564117
  PAW double counting   =     64165.58748442   -63607.23435930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4672.92661231
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -996.93280423 eV

  energy without entropy =     -996.93280423  energy(sigma->0) =     -996.93280423
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2953
    SETDIJ:  cpu time      3.7405: real time      3.7425
     EDDAV:  cpu time     27.0422: real time     27.0601
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1427: real time     31.1776

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.1493913E+02  (-0.4490802E+02)
 number of electron     761.9999989 magnetization      -0.0000001
 augmentation part       -4.9294427 magnetization       0.0152433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11719.21113069
  -exchange      EXHF   =      2101.13631524
  -V(xc)+E(xc)   XCENC  =      1538.84146841
  PAW double counting   =     63826.83479833   -63244.88629736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4664.97882740
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.87193755 eV

  energy without entropy =    -1011.87193755  energy(sigma->0) =    -1011.87193755
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2948
    SETDIJ:  cpu time      3.7474: real time      3.7492
     EDDAV:  cpu time     26.7188: real time     26.7379
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8267: real time     30.8642

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.1818290E+03  (-0.8638600E+03)
 number of electron     761.9999990 magnetization      -0.0000000
 augmentation part        1.9508175 magnetization      -0.2247708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11718.84626417
  -exchange      EXHF   =      2051.78193640
  -V(xc)+E(xc)   XCENC  =      1534.39644843
  PAW double counting   =     64065.73680425   -63549.97767751
  entropy T*S    EENTRO =        -0.11865842
  eigenvalues    EBANDS =     -4727.06522564
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1193.70090072 eV

  energy without entropy =    -1193.58224230  energy(sigma->0) =    -1193.64157151
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2963: real time      0.2964
    SETDIJ:  cpu time      3.7905: real time      3.7923
     EDDAV:  cpu time     27.1229: real time     27.1409
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2907: real time     31.3107

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.1585295E+03  (-0.1940519E+03)
 number of electron     761.9999990 magnetization       0.0000000
 augmentation part      -12.7583524 magnetization       0.1232545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11687.34132143
  -exchange      EXHF   =      2012.60965820
  -V(xc)+E(xc)   XCENC  =      1524.73416968
  PAW double counting   =     63887.34089448   -63368.54860594
  entropy T*S    EENTRO =        -0.04198291
  eigenvalues    EBANDS =     -4554.31598711
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1035.17143910 eV

  energy without entropy =    -1035.12945619  energy(sigma->0) =    -1035.15044765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2960
    SETDIJ:  cpu time      3.7915: real time      3.7930
     EDDAV:  cpu time     27.7521: real time     27.7744
       DOS:  cpu time      0.0066: real time      0.0069
    CHARGE:  cpu time      0.0871: real time      0.0874
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.9181: real time     31.9602

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.3039636E+02  (-0.4962073E+02)
 number of electron     761.9999990 magnetization      -0.0000000
 augmentation part      -15.1631547 magnetization       0.1022930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11663.22853901
  -exchange      EXHF   =      2069.05408096
  -V(xc)+E(xc)   XCENC  =      1529.21111221
  PAW double counting   =     64054.08702544   -63497.31434927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4646.97614280
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.77507653 eV

  energy without entropy =    -1004.77507653  energy(sigma->0) =    -1004.77507653
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.3045: real time      0.3069
    SETDIJ:  cpu time      3.7360: real time      3.7381
     EDDAV:  cpu time     27.0362: real time     27.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0774: real time      0.0781
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1550: real time     31.1802

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.1069476E+02  (-0.4125700E+02)
 number of electron     761.9999989 magnetization       0.0000001
 augmentation part       -5.1665631 magnetization      -0.0076658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11732.63291338
  -exchange      EXHF   =      2098.63749611
  -V(xc)+E(xc)   XCENC  =      1538.79956978
  PAW double counting   =     63812.03711962   -63231.24505217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4651.45779219
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.46983629 eV

  energy without entropy =    -1015.46983629  energy(sigma->0) =    -1015.46983629
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2950
    SETDIJ:  cpu time      3.7442: real time      3.7461
     EDDAV:  cpu time     26.7259: real time     26.7431
       DOS:  cpu time      0.0018: real time      0.0020
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8315: real time     30.8659

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.1944429E+03  (-0.8572297E+03)
 number of electron     761.9999989 magnetization      -0.0000003
 augmentation part        4.5670885 magnetization      -0.4791316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11738.48925946
  -exchange      EXHF   =      2056.13303755
  -V(xc)+E(xc)   XCENC  =      1535.13862267
  PAW double counting   =     64156.26170796   -63643.09831412
  entropy T*S    EENTRO =        -0.09008774
  eigenvalues    EBANDS =     -4726.16013094
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1209.91268814 eV

  energy without entropy =    -1209.82260040  energy(sigma->0) =    -1209.86764427
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2941
    SETDIJ:  cpu time      3.8002: real time      3.8015
     EDDAV:  cpu time     27.0733: real time     27.0919
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2349: real time     31.2678

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.1735750E+03  (-0.2351146E+03)
 number of electron     761.9999990 magnetization       0.0000001
 augmentation part      -12.5008879 magnetization      -0.3088477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11725.14625080
  -exchange      EXHF   =      2005.93162613
  -V(xc)+E(xc)   XCENC  =      1524.39295675
  PAW double counting   =     63949.51017370   -63442.87882009
  entropy T*S    EENTRO =        -0.00413615
  eigenvalues    EBANDS =     -4498.53498040
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1036.33769493 eV

  energy without entropy =    -1036.33355878  energy(sigma->0) =    -1036.33562686
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2826: real time      0.2974
    SETDIJ:  cpu time      3.7919: real time      3.7938
     EDDAV:  cpu time     27.6242: real time     27.6423
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7785: real time     31.8133

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.2672416E+02  (-0.6439192E+02)
 number of electron     761.9999990 magnetization      -0.0000001
 augmentation part      -14.8616377 magnetization      -0.0554576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11674.39624072
  -exchange      EXHF   =      2066.19070336
  -V(xc)+E(xc)   XCENC  =      1528.31953112
  PAW double counting   =     64066.18879339   -63516.11856309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4630.18949934
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.61353934 eV

  energy without entropy =    -1009.61353934  energy(sigma->0) =    -1009.61353934
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2957
    SETDIJ:  cpu time      3.7002: real time      3.7015
     EDDAV:  cpu time     26.9313: real time     26.9498
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9883: real time     31.0258

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.1060359E+02  (-0.4364174E+02)
 number of electron     761.9999989 magnetization       0.0000001
 augmentation part       -5.2371590 magnetization      -0.0330486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11735.93199949
  -exchange      EXHF   =      2097.83322242
  -V(xc)+E(xc)   XCENC  =      1538.31848334
  PAW double counting   =     63791.93952876   -63215.42148089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4647.34662358
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.21713351 eV

  energy without entropy =    -1020.21713351  energy(sigma->0) =    -1020.21713351
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2963
    SETDIJ:  cpu time      3.7407: real time      3.7426
     EDDAV:  cpu time     26.6978: real time     26.7147
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8154: real time     30.8349

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.1738581E+03  (-0.9070198E+03)
 number of electron     761.9999989 magnetization       0.0000003
 augmentation part        4.3359496 magnetization       0.2201234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11755.46057495
  -exchange      EXHF   =      2061.75559922
  -V(xc)+E(xc)   XCENC  =      1536.26355432
  PAW double counting   =     64094.81078348   -63583.46657859
  entropy T*S    EENTRO =        -0.04467142
  eigenvalues    EBANDS =     -4698.32511253
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.07526455 eV

  energy without entropy =    -1194.03059313  energy(sigma->0) =    -1194.05292884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2954
    SETDIJ:  cpu time      3.8094: real time      3.8106
     EDDAV:  cpu time     27.1333: real time     27.1512
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3034: real time     31.3379

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.1166522E+03  (-0.3717430E+03)
 number of electron     761.9999990 magnetization      -0.0000001
 augmentation part       -7.1990519 magnetization       0.3530583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11730.60936816
  -exchange      EXHF   =      2004.59167387
  -V(xc)+E(xc)   XCENC  =      1525.20713434
  PAW double counting   =     63990.91412490   -63491.38410302
  entropy T*S    EENTRO =        -0.05588438
  eigenvalues    EBANDS =     -4526.47834212
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1077.42302863 eV

  energy without entropy =    -1077.36714425  energy(sigma->0) =    -1077.39508644
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2950
    SETDIJ:  cpu time      3.7973: real time      3.7991
     EDDAV:  cpu time     27.5595: real time     27.5781
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7184: real time     31.7525

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.6951505E+02  (-0.1372486E+03)
 number of electron     761.9999990 magnetization       0.0000002
 augmentation part      -14.2829873 magnetization       0.4826656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11684.80599314
  -exchange      EXHF   =      2055.80571205
  -V(xc)+E(xc)   XCENC  =      1527.04863818
  PAW double counting   =     64121.91164860   -63585.84768818
  entropy T*S    EENTRO =        -0.02567667
  eigenvalues    EBANDS =     -4592.38635643
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.90797965 eV

  energy without entropy =    -1007.88230298  energy(sigma->0) =    -1007.89514131
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2943
    SETDIJ:  cpu time      3.7015: real time      3.7028
     EDDAV:  cpu time     27.3558: real time     27.3742
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4169: real time     31.4513

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.7804879E+01  (-0.4740805E+02)
 number of electron     761.9999990 magnetization       0.0000000
 augmentation part       -4.5669020 magnetization       0.0034117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11747.62427162
  -exchange      EXHF   =      2098.37582035
  -V(xc)+E(xc)   XCENC  =      1537.94119406
  PAW double counting   =     63945.67155333   -63377.37083650
  entropy T*S    EENTRO =        -0.00004651
  eigenvalues    EBANDS =     -4623.09800738
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.71285834 eV

  energy without entropy =    -1015.71281183  energy(sigma->0) =    -1015.71283509
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2958
    SETDIJ:  cpu time      3.7657: real time      3.7675
     EDDAV:  cpu time     26.6362: real time     26.6547
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7615: real time     30.7983

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.1927030E+03  (-0.8630074E+03)
 number of electron     761.9999990 magnetization      -0.0000003
 augmentation part        3.4942032 magnetization      -0.4527982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11746.32973414
  -exchange      EXHF   =      2054.68516848
  -V(xc)+E(xc)   XCENC  =      1535.14508195
  PAW double counting   =     64407.56120029   -63906.63350718
  entropy T*S    EENTRO =        -0.05759488
  eigenvalues    EBANDS =     -4703.17823406
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1208.41588361 eV

  energy without entropy =    -1208.35828873  energy(sigma->0) =    -1208.38708617
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2963
    SETDIJ:  cpu time      3.8093: real time      3.8112
     EDDAV:  cpu time     27.0809: real time     27.0990
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2664: real time     31.2865

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.1399287E+03  (-0.3209997E+03)
 number of electron     761.9999990 magnetization      -0.0000002
 augmentation part       -7.5708394 magnetization       0.4800249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11721.16464933
  -exchange      EXHF   =      2010.94135519
  -V(xc)+E(xc)   XCENC  =      1525.68320070
  PAW double counting   =     63960.57643862   -63462.61837158
  entropy T*S    EENTRO =        -0.02126272
  eigenvalues    EBANDS =     -4532.27560323
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1068.48715641 eV

  energy without entropy =    -1068.46589369  energy(sigma->0) =    -1068.47652505
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2978
    SETDIJ:  cpu time      3.7908: real time      3.7927
     EDDAV:  cpu time     27.1790: real time     27.1979
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3321: real time     31.3682

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.7272485E+02  (-0.1003309E+03)
 number of electron     761.9999990 magnetization       0.0000001
 augmentation part      -15.2837751 magnetization       0.3192426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11669.04386106
  -exchange      EXHF   =      2056.21810446
  -V(xc)+E(xc)   XCENC  =      1527.60630754
  PAW double counting   =     64087.90092688   -63551.79258536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4597.04293741
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -995.76230901 eV

  energy without entropy =     -995.76230901  energy(sigma->0) =     -995.76230901
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2960: real time      0.2968
    SETDIJ:  cpu time      3.6976: real time      3.6989
     EDDAV:  cpu time     27.2075: real time     27.2264
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2801: real time     31.3011

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.2014603E+02  (-0.4524130E+02)
 number of electron     761.9999990 magnetization       0.0000001
 augmentation part       -4.8084923 magnetization       0.0510226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11711.60069279
  -exchange      EXHF   =      2096.97326710
  -V(xc)+E(xc)   XCENC  =      1537.10380873
  PAW double counting   =     63916.46167627   -63346.43994694
  entropy T*S    EENTRO =        -0.00020066
  eigenvalues    EBANDS =     -4658.79798769
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.90834005 eV

  energy without entropy =    -1015.90813938  energy(sigma->0) =    -1015.90823972
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2951
    SETDIJ:  cpu time      3.7437: real time      3.7455
     EDDAV:  cpu time     26.6942: real time     26.7119
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0860: real time      0.0860
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8075: real time     30.8409

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.1883449E+03  (-0.8933700E+03)
 number of electron     761.9999993 magnetization      -0.0000008
 augmentation part        3.5804678 magnetization       0.3579545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11726.05379777
  -exchange      EXHF   =      2056.10755761
  -V(xc)+E(xc)   XCENC  =      1534.85262157
  PAW double counting   =     64270.77851258   -63765.80632315
  entropy T*S    EENTRO =        -0.05399342
  eigenvalues    EBANDS =     -4724.46958628
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1204.25327293 eV

  energy without entropy =    -1204.19927951  energy(sigma->0) =    -1204.22627622
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2965
    SETDIJ:  cpu time      3.8001: real time      3.8019
     EDDAV:  cpu time     27.1321: real time     27.1519
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2958: real time     31.3314

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.1764907E+03  (-0.2508074E+03)
 number of electron     761.9999991 magnetization       0.0000002
 augmentation part       -9.7712655 magnetization       0.4031345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11698.23194844
  -exchange      EXHF   =      2009.10967167
  -V(xc)+E(xc)   XCENC  =      1524.84072802
  PAW double counting   =     63909.79296187   -63405.58929611
  entropy T*S    EENTRO =        -0.03536041
  eigenvalues    EBANDS =     -4518.04107123
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1027.76257869 eV

  energy without entropy =    -1027.72721828  energy(sigma->0) =    -1027.74489849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2955
    SETDIJ:  cpu time      3.8074: real time      3.8092
     EDDAV:  cpu time     27.3064: real time     27.3256
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4723: real time     31.5093

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.3371704E+02  (-0.9701273E+02)
 number of electron     761.9999991 magnetization       0.0000003
 augmentation part      -13.0898210 magnetization       0.6605859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11662.92103389
  -exchange      EXHF   =      2059.05218654
  -V(xc)+E(xc)   XCENC  =      1527.53407128
  PAW double counting   =     64109.52247515   -63566.88572071
  entropy T*S    EENTRO =        -0.00315321
  eigenvalues    EBANDS =     -4610.73610466
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -994.04554355 eV

  energy without entropy =     -994.04239035  energy(sigma->0) =     -994.04396695
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2964
    SETDIJ:  cpu time      3.7779: real time      3.7793
     EDDAV:  cpu time     26.7085: real time     26.7269
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8634: real time     30.8837

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1242315E+02  (-0.2657122E+02)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -12.2189606 magnetization       0.7183005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11734.18306857
  -exchange      EXHF   =      2097.42413773
  -V(xc)+E(xc)   XCENC  =      1538.19999318
  PAW double counting   =     63953.58022223   -63388.01405703
  entropy T*S    EENTRO =        -0.03224515
  eigenvalues    EBANDS =     -4598.98911101
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.62239267 eV

  energy without entropy =     -981.59014753  energy(sigma->0) =     -981.60627010
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.6881: real time      3.6901
     EDDAV:  cpu time     27.3913: real time     27.4100
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4540: real time     31.4748

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.5770844E+01  (-0.3580222E+02)
 number of electron     761.9999990 magnetization       0.0000003
 augmentation part      -12.0474740 magnetization       0.7186672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11723.52880296
  -exchange      EXHF   =      2070.71037130
  -V(xc)+E(xc)   XCENC  =      1537.54876876
  PAW double counting   =     63692.00428607   -63117.22267024
  entropy T*S    EENTRO =        -0.01068542
  eigenvalues    EBANDS =     -4597.28623970
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -987.39323627 eV

  energy without entropy =     -987.38255085  energy(sigma->0) =     -987.38789356
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2967
    SETDIJ:  cpu time      3.7211: real time      3.7231
     EDDAV:  cpu time     27.5725: real time     27.5906
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.6515: real time     31.6896

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.1224792E+01  (-0.1725625E+02)
 number of electron     761.9999990 magnetization       0.0000001
 augmentation part      -12.8337286 magnetization       0.4342893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11647.54680746
  -exchange      EXHF   =      2057.15706086
  -V(xc)+E(xc)   XCENC  =      1533.98207579
  PAW double counting   =     63567.77824450   -62990.89126197
  entropy T*S    EENTRO =        -0.01845378
  eigenvalues    EBANDS =     -4659.47062167
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -988.61802779 eV

  energy without entropy =     -988.59957401  energy(sigma->0) =     -988.60880090
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2953
    SETDIJ:  cpu time      3.6936: real time      3.6951
     EDDAV:  cpu time     26.5832: real time     26.6014
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6510: real time     30.6712

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.3080225E+01  (-0.1599196E+02)
 number of electron     761.9999990 magnetization       0.0000001
 augmentation part      -14.1043689 magnetization       0.2195545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11657.53960729
  -exchange      EXHF   =      2067.03479737
  -V(xc)+E(xc)   XCENC  =      1533.53470432
  PAW double counting   =     63542.96181076   -62961.22782932
  entropy T*S    EENTRO =        -0.00183127
  eigenvalues    EBANDS =     -4660.69158304
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -985.53780254 eV

  energy without entropy =     -985.53597127  energy(sigma->0) =     -985.53688690
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2829: real time      0.2962
    SETDIJ:  cpu time      3.6997: real time      3.7017
     EDDAV:  cpu time     27.6319: real time     27.6529
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6944: real time     31.7308

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.3272204E+01  (-0.1418015E+02)
 number of electron     761.9999989 magnetization       0.0000002
 augmentation part      -12.2694804 magnetization       0.3979797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11663.89680586
  -exchange      EXHF   =      2072.97225478
  -V(xc)+E(xc)   XCENC  =      1534.62193436
  PAW double counting   =     63516.78678828   -62927.79267270
  entropy T*S    EENTRO =        -0.01590798
  eigenvalues    EBANDS =     -4671.87733357
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -988.81000676 eV

  energy without entropy =     -988.79409877  energy(sigma->0) =     -988.80205277
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2956
    SETDIJ:  cpu time      3.6874: real time      3.6892
     EDDAV:  cpu time     26.7912: real time     26.8090
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0797
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8423: real time     30.8759

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1003295E+02  (-0.4392522E+02)
 number of electron     761.9999990 magnetization      -0.0000000
 augmentation part      -12.1225907 magnetization      -0.1436045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11652.91526173
  -exchange      EXHF   =      2066.82734074
  -V(xc)+E(xc)   XCENC  =      1534.47121006
  PAW double counting   =     63525.03553835   -62941.66144695
  entropy T*S    EENTRO =        -0.08273273
  eigenvalues    EBANDS =     -4660.84344389
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -978.77706021 eV

  energy without entropy =     -978.69432749  energy(sigma->0) =     -978.73569385
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2963
    SETDIJ:  cpu time      3.7153: real time      3.7170
     EDDAV:  cpu time     27.4954: real time     27.5140
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5865: real time     31.6070

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.1875686E+02  (-0.2935109E+02)
 number of electron     761.9999990 magnetization       0.0000001
 augmentation part      -13.5912130 magnetization      -0.0258536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11652.33473522
  -exchange      EXHF   =      2059.47239771
  -V(xc)+E(xc)   XCENC  =      1533.09555133
  PAW double counting   =     63528.18598714   -62944.12695813
  entropy T*S    EENTRO =        -0.00204718
  eigenvalues    EBANDS =     -4672.21585558
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -997.53392400 eV

  energy without entropy =     -997.53187682  energy(sigma->0) =     -997.53290041
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2967
    SETDIJ:  cpu time      3.7079: real time      3.7094
     EDDAV:  cpu time     26.5277: real time     26.5472
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.5948: real time     30.6324

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1203477E+02  (-0.1134809E+02)
 number of electron     761.9999990 magnetization      -0.0000000
 augmentation part      -14.5879809 magnetization      -0.0910759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11673.38078437
  -exchange      EXHF   =      2071.89756812
  -V(xc)+E(xc)   XCENC  =      1534.08982627
  PAW double counting   =     63557.67569715   -62968.57599230
  entropy T*S    EENTRO =        -0.00010973
  eigenvalues    EBANDS =     -4657.59709307
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -985.49915200 eV

  energy without entropy =     -985.49904227  energy(sigma->0) =     -985.49909713
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2983: real time      0.2986
    SETDIJ:  cpu time      3.6932: real time      3.6950
     EDDAV:  cpu time     27.4902: real time     27.5085
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0765: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5605: real time     31.5810

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.1682942E+02  (-0.2451850E+02)
 number of electron     761.9999990 magnetization       0.0000000
 augmentation part       -6.8327972 magnetization       0.0316615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11675.59390740
  -exchange      EXHF   =      2073.11649745
  -V(xc)+E(xc)   XCENC  =      1535.03908151
  PAW double counting   =     63516.33610249   -62921.87388166
  entropy T*S    EENTRO =        -0.03106935
  eigenvalues    EBANDS =     -4679.71313458
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.32857561 eV

  energy without entropy =    -1002.29750627  energy(sigma->0) =    -1002.31304094
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2958
    SETDIJ:  cpu time      3.8019: real time      3.8036
     EDDAV:  cpu time     27.0247: real time     27.0441
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1894: real time     31.2252

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1758893E+03  (-0.7748139E+03)
 number of electron     761.9999988 magnetization       0.0000027
 augmentation part        0.5870253 magnetization       0.6492311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11708.03821557
  -exchange      EXHF   =      2057.14834420
  -V(xc)+E(xc)   XCENC  =      1533.36560145
  PAW double counting   =     63899.38352248   -63360.51215139
  entropy T*S    EENTRO =        -0.10703920
  eigenvalues    EBANDS =     -4749.84963513
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1178.21783722 eV

  energy without entropy =    -1178.11079802  energy(sigma->0) =    -1178.16431762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2962
    SETDIJ:  cpu time      3.8038: real time      3.8056
     EDDAV:  cpu time     27.6618: real time     27.6808
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0894: real time      0.0898
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8371: real time     31.8751

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.1498167E+03  (-0.1416967E+03)
 number of electron     761.9999988 magnetization      -0.0000017
 augmentation part      -13.6821262 magnetization       0.3534599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11703.18048205
  -exchange      EXHF   =      2019.95670986
  -V(xc)+E(xc)   XCENC  =      1525.77420537
  PAW double counting   =     63883.35589864   -63346.80351598
  entropy T*S    EENTRO =        -0.00280917
  eigenvalues    EBANDS =     -4557.89290567
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1028.40116308 eV

  energy without entropy =    -1028.39835390  energy(sigma->0) =    -1028.39975849
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2957
    SETDIJ:  cpu time      3.6951: real time      3.6969
     EDDAV:  cpu time     26.8103: real time     26.8266
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     30.7866: real time     30.8207

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.3228709E+02  (-0.3648839E+02)
 number of electron     761.9999988 magnetization      -0.0000017
 augmentation part      -13.6821262 magnetization       0.3534599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54143.72122206
  -Hartree energ DENC   =    -11699.53724062
  -exchange      EXHF   =      2076.48775960
  -V(xc)+E(xc)   XCENC  =      1531.18459269
  PAW double counting   =     64141.03374823   -63574.29341387
  entropy T*S    EENTRO =        -0.02635207
  eigenvalues    EBANDS =     -4621.35490259
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -996.11407270 eV

  energy without entropy =     -996.08772063  energy(sigma->0) =     -996.10089667
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.4934       2 -73.1522       3 -72.8159       4 -72.7800       5 -71.7723
       6 -71.1011       7 -63.5645       8 -72.0769       9 -67.3534      10 -70.2268
      11 -72.7835      12 -71.7094      13 -73.1136      14 -70.2350      15 -72.7119
      16 -72.5476      17 -71.8792      18 -72.0619      19 -73.1888      20 -72.3276
      21 -71.0907      22 -73.3051      23 -72.8265      24 -72.7940      25 -72.5726
      26 -73.5918      27 -72.6297      28 -72.4004      29 -73.1099      30 -73.6508
      31 -73.1471      32 -72.4821      33 -61.8925      34 -63.8327      35 -61.7583
      36 -61.2075      37 -61.3926      38 -61.8781      39 -61.1695      40 -61.8312
      41 -61.8367      42 -62.1188      43 -62.0928      44 -63.0442      45 -61.0950
      46 -61.0679      47 -61.5539      48 -61.4908      49 -61.6526      50 -61.3858
      51 -60.9851      52 -60.9329      53 -62.1747      54 -61.5876      55 -63.3176
      56 -61.6976      57 -61.7536      58 -61.5748      59 -61.3751      60 -62.8604
      61 -60.2078      62 -61.5976      63 -61.7465      64 -60.8263      65 -63.6361
      66 -61.3527      67 -61.8358      68 -57.9304      69 -60.5251      70 -60.9186
      71 -61.1470      72 -61.1185      73 -62.3260      74 -61.1881      75 -61.8487
      76 -61.7888      77 -64.2010      78 -61.6271      79 -63.3722      80 -61.2957
      81 -61.2028      82 -62.1393      83 -61.4841      84 -61.6672      85 -61.4442
      86 -61.8700      87 -61.5973      88 -60.8355      89 -61.3435      90 -61.5746
      91 -61.7096      92 -62.2367      93 -61.7058      94 -60.9103      95 -61.4690



 E-fermi :   8.6881     XC(G=0):  -9.3394     alpha+bet :-16.8580

 Fermi energy:         8.7842327913

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.9458      1.00000
      2     -30.6136      1.00000
      3     -30.4174      1.00000
      4     -30.1809      1.00000
      5     -30.1347      1.00000
      6     -30.1017      1.00000
      7     -30.0760      1.00000
      8     -30.0573      1.00000
      9     -30.0084      1.00000
     10     -29.9291      1.00000
     11     -29.9123      1.00000
     12     -29.8597      1.00000
     13     -29.8056      1.00000
     14     -29.7767      1.00000
     15     -29.7757      1.00000
     16     -29.7514      1.00000
     17     -29.7087      1.00000
     18     -29.7018      1.00000
     19     -29.6609      1.00000
     20     -29.6496      1.00000
     21     -29.5840      1.00000
     22     -29.4894      1.00000
     23     -29.4817      1.00000
     24     -29.2917      1.00000
     25     -29.2308      1.00000
     26     -29.1399      1.00000
     27     -29.1152      1.00000
     28     -29.0967      1.00000
     29     -28.6841      1.00000
     30     -28.6253      1.00000
     31     -26.8122      1.00000
     32     -23.8805      1.00000
     33     -18.4415      1.00000
     34     -17.5007      1.00000
     35     -17.1458      1.00000
     36     -16.6739      1.00000
     37     -16.4058      1.00000
     38     -16.3340      1.00000
     39     -16.2730      1.00000
     40     -16.1377      1.00000
     41     -16.0899      1.00000
     42     -15.9630      1.00000
     43     -15.9196      1.00000
     44     -15.9123      1.00000
     45     -15.8845      1.00000
     46     -15.8330      1.00000
     47     -15.7904      1.00000
     48     -15.7373      1.00000
     49     -15.6625      1.00000
     50     -15.6478      1.00000
     51     -15.6160      1.00000
     52     -15.5359      1.00000
     53     -15.4942      1.00000
     54     -15.4632      1.00000
     55     -15.4037      1.00000
     56     -15.3834      1.00000
     57     -15.3332      1.00000
     58     -15.3172      1.00000
     59     -15.2713      1.00000
     60     -15.2277      1.00000
     61     -15.1729      1.00000
     62     -15.0734      1.00000
     63     -15.0431      1.00000
     64     -15.0130      1.00000
     65     -14.9820      1.00000
     66     -14.9148      1.00000
     67     -14.8793      1.00000
     68     -14.8504      1.00000
     69     -14.7839      1.00000
     70     -14.6891      1.00000
     71     -14.6177      1.00000
     72     -14.5578      1.00000
     73     -14.4760      1.00000
     74     -14.4090      1.00000
     75     -14.3974      1.00000
     76     -14.3456      1.00000
     77     -14.2786      1.00000
     78     -14.1873      1.00000
     79     -14.0985      1.00000
     80     -14.0493      1.00000
     81     -13.9612      1.00000
     82     -13.7527      1.00000
     83     -13.6909      1.00000
     84     -13.5876      1.00000
     85     -13.5098      1.00000
     86     -13.4638      1.00000
     87     -13.3758      1.00000
     88     -13.3210      1.00000
     89     -13.2540      1.00000
     90     -13.2324      1.00000
     91     -13.2220      1.00000
     92     -13.1473      1.00000
     93     -13.0775      1.00000
     94     -12.9533      1.00000
     95     -12.8969      1.00000
     96     -12.8321      1.00000
     97     -12.6803      1.00000
     98     -12.0200      1.00000
     99     -11.9301      1.00000
    100     -11.8855      1.00000
    101     -11.8434      1.00000
    102     -11.7932      1.00000
    103     -11.7675      1.00000
    104     -11.6838      1.00000
    105     -11.6732      1.00000
    106     -11.5975      1.00000
    107     -11.5740      1.00000
    108     -11.5435      1.00000
    109     -11.5018      1.00000
    110     -11.4544      1.00000
    111     -11.4393      1.00000
    112     -11.4041      1.00000
    113     -11.3942      1.00000
    114     -11.3539      1.00000
    115     -11.3520      1.00000
    116     -11.3233      1.00000
    117     -11.2843      1.00000
    118     -11.2543      1.00000
    119     -11.2362      1.00000
    120     -11.2165      1.00000
    121     -11.1990      1.00000
    122     -11.1883      1.00000
    123     -11.1633      1.00000
    124     -11.1200      1.00000
    125     -11.0970      1.00000
    126     -11.0732      1.00000
    127     -11.0413      1.00000
    128     -11.0070      1.00000
    129     -10.9708      1.00000
    130     -10.9159      1.00000
    131     -10.9048      1.00000
    132     -10.8901      1.00000
    133     -10.8080      1.00000
    134     -10.7271      1.00000
    135     -10.7042      1.00000
    136     -10.6399      1.00000
    137     -10.6030      1.00000
    138     -10.4330      1.00000
    139     -10.3728      1.00000
    140     -10.2983      1.00000
    141     -10.1595      1.00000
    142     -10.1110      1.00000
    143     -10.0394      1.00000
    144      -9.9591      1.00000
    145      -9.9077      1.00000
    146      -9.8250      1.00000
    147      -9.7826      1.00000
    148      -9.7350      1.00000
    149      -9.7044      1.00000
    150      -9.6375      1.00000
    151      -9.5562      1.00000
    152      -9.4946      1.00000
    153      -9.4869      1.00000
    154      -9.4419      1.00000
    155      -9.3958      1.00000
    156      -9.3368      1.00000
    157      -9.3104      1.00000
    158      -9.2328      1.00000
    159      -9.1893      1.00000
    160      -9.1072      1.00000
    161      -9.0851      1.00000
    162      -9.0596      1.00000
    163      -9.0166      1.00000
    164      -9.0031      1.00000
    165      -8.9493      1.00000
    166      -8.9264      1.00000
    167      -8.9040      1.00000
    168      -8.8808      1.00000
    169      -8.8377      1.00000
    170      -8.7983      1.00000
    171      -8.7911      1.00000
    172      -8.6767      1.00000
    173      -8.6713      1.00000
    174      -8.5901      1.00000
    175      -8.5092      1.00000
    176      -8.4381      1.00000
    177      -8.3412      1.00000
    178      -8.2322      1.00000
    179      -8.2043      1.00000
    180      -8.1139      1.00000
    181      -7.9564      1.00000
    182      -7.9157      1.00000
    183      -7.8148      1.00000
    184      -7.6638      1.00000
    185      -7.5782      1.00000
    186      -7.3172      1.00000
    187      -7.1580      1.00000
    188      -6.5193      1.00000
    189      -5.9002      1.00000
    190      -5.6745      1.00000
    191      -5.5065      1.00000
    192      -0.7606      1.00000
    193      -0.4175      1.00000
    194      -0.2412      1.00000
    195      -0.2084      1.00000
    196      -0.0582      1.00000
    197       0.0194      1.00000
    198       0.1114      1.00000
    199       0.2305      1.00000
    200       0.2612      1.00000
    201       0.3086      1.00000
    202       0.3847      1.00000
    203       0.4563      1.00000
    204       0.4869      1.00000
    205       0.5210      1.00000
    206       0.6010      1.00000
    207       0.6451      1.00000
    208       0.7132      1.00000
    209       0.7327      1.00000
    210       0.7973      1.00000
    211       0.8651      1.00000
    212       0.8861      1.00000
    213       0.9195      1.00000
    214       0.9324      1.00000
    215       0.9836      1.00000
    216       1.0229      1.00000
    217       1.0300      1.00000
    218       1.0350      1.00000
    219       1.0514      1.00000
    220       1.0921      1.00000
    221       1.1004      1.00000
    222       1.1639      1.00000
    223       1.1848      1.00000
    224       1.1879      1.00000
    225       1.2281      1.00000
    226       1.2385      1.00000
    227       1.2656      1.00000
    228       1.2795      1.00000
    229       1.3280      1.00000
    230       1.3426      1.00000
    231       1.3743      1.00000
    232       1.3937      1.00000
    233       1.4058      1.00000
    234       1.4211      1.00000
    235       1.4425      1.00000
    236       1.4791      1.00000
    237       1.5042      1.00000
    238       1.5225      1.00000
    239       1.5709      1.00000
    240       1.5925      1.00000
    241       1.5993      1.00000
    242       1.6115      1.00000
    243       1.6304      1.00000
    244       1.6585      1.00000
    245       1.6705      1.00000
    246       1.7019      1.00000
    247       1.7298      1.00000
    248       1.7685      1.00000
    249       1.7976      1.00000
    250       1.8367      1.00000
    251       1.8582      1.00000
    252       1.8857      1.00000
    253       1.8928      1.00000
    254       1.9224      1.00000
    255       1.9504      1.00000
    256       2.0052      1.00000
    257       2.0284      1.00000
    258       2.0561      1.00000
    259       2.0713      1.00000
    260       2.1052      1.00000
    261       2.1417      1.00000
    262       2.1487      1.00000
    263       2.1746      1.00000
    264       2.1860      1.00000
    265       2.2534      1.00000
    266       2.2688      1.00000
    267       2.2930      1.00000
    268       2.3465      1.00000
    269       2.3545      1.00000
    270       2.3631      1.00000
    271       2.4063      1.00000
    272       2.4137      1.00000
    273       2.4564      1.00000
    274       2.4738      1.00000
    275       2.5100      1.00000
    276       2.5363      1.00000
    277       2.5933      1.00000
    278       2.6388      1.00000
    279       2.6495      1.00000
    280       2.6763      1.00000
    281       2.6885      1.00000
    282       2.7073      1.00000
    283       2.7162      1.00000
    284       2.7664      1.00000
    285       2.7988      1.00000
    286       2.8091      1.00000
    287       2.8190      1.00000
    288       2.8649      1.00000
    289       2.8915      1.00000
    290       2.9151      1.00000
    291       2.9322      1.00000
    292       2.9406      1.00000
    293       2.9598      1.00000
    294       3.0127      1.00000
    295       3.0200      1.00000
    296       3.0579      1.00000
    297       3.0767      1.00000
    298       3.1089      1.00000
    299       3.1263      1.00000
    300       3.1556      1.00000
    301       3.1790      1.00000
    302       3.1887      1.00000
    303       3.2111      1.00000
    304       3.2281      1.00000
    305       3.2370      1.00000
    306       3.2707      1.00000
    307       3.2959      1.00000
    308       3.3242      1.00000
    309       3.3327      1.00000
    310       3.3709      1.00000
    311       3.3886      1.00000
    312       3.4087      1.00000
    313       3.4257      1.00000
    314       3.4494      1.00000
    315       3.4632      1.00000
    316       3.4911      1.00000
    317       3.5064      1.00000
    318       3.5464      1.00000
    319       3.5550      1.00000
    320       3.5833      1.00000
    321       3.6146      1.00000
    322       3.6337      1.00000
    323       3.6617      1.00000
    324       3.6716      1.00000
    325       3.6845      1.00000
    326       3.6910      1.00000
    327       3.7288      1.00000
    328       3.7377      1.00000
    329       3.7583      1.00000
    330       3.8128      1.00000
    331       3.8345      1.00000
    332       3.8601      1.00000
    333       3.8753      1.00000
    334       3.8986      1.00000
    335       3.9082      1.00000
    336       3.9342      1.00000
    337       3.9677      1.00000
    338       3.9778      1.00000
    339       4.0224      1.00000
    340       4.0398      1.00000
    341       4.0555      1.00000
    342       4.0876      1.00000
    343       4.1073      1.00000
    344       4.1262      1.00000
    345       4.1613      1.00000
    346       4.1869      1.00000
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    355       4.4520      1.00000
    356       4.4587      1.00000
    357       4.5039      1.00000
    358       4.5388      1.00000
    359       4.5652      1.00000
    360       4.6096      1.00000
    361       4.6469      1.00000
    362       4.6724      1.00000
    363       4.7078      1.00000
    364       4.7211      1.00000
    365       4.7456      1.00000
    366       4.7922      1.00000
    367       4.8004      1.00000
    368       4.8683      1.00000
    369       4.9086      1.00000
    370       4.9568      1.00000
    371       5.0090      1.00000
    372       5.0447      1.00000
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    378       5.5750      1.00000
    379       5.7532      1.00000
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    381       8.7712      0.64426
    382       8.7973      0.35569
    383       8.9226      0.00005
    384       8.9350      0.00001
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    387       9.0068      0.00000
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    394       9.1750      0.00000
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    396       9.2310      0.00000
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    400       9.3040      0.00000
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    450      10.1281      0.00000
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    452      10.2193      0.00000
    453      10.2903      0.00000
    454      10.2938      0.00000
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    456      10.4096      0.00000
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    463      10.9371      0.00000
    464      11.1271      0.00000
 Fermi energy:         8.6880707712

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.7932      1.00000
      2     -30.5951      1.00000
      3     -30.4113      1.00000
      4     -30.1839      1.00000
      5     -30.1371      1.00000
      6     -30.1014      1.00000
      7     -30.0753      1.00000
      8     -30.0534      1.00000
      9     -30.0084      1.00000
     10     -29.9438      1.00000
     11     -29.9167      1.00000
     12     -29.8571      1.00000
     13     -29.8033      1.00000
     14     -29.7796      1.00000
     15     -29.7751      1.00000
     16     -29.7502      1.00000
     17     -29.7047      1.00000
     18     -29.6979      1.00000
     19     -29.6682      1.00000
     20     -29.6582      1.00000
     21     -29.5856      1.00000
     22     -29.5274      1.00000
     23     -29.4811      1.00000
     24     -29.2972      1.00000
     25     -29.2397      1.00000
     26     -29.1384      1.00000
     27     -29.1100      1.00000
     28     -29.0830      1.00000
     29     -28.6368      1.00000
     30     -28.5514      1.00000
     31     -26.8345      1.00000
     32     -23.8270      1.00000
     33     -18.4949      1.00000
     34     -17.5484      1.00000
     35     -17.1702      1.00000
     36     -16.7296      1.00000
     37     -16.4187      1.00000
     38     -16.3443      1.00000
     39     -16.2846      1.00000
     40     -16.1420      1.00000
     41     -16.0972      1.00000
     42     -15.9679      1.00000
     43     -15.9296      1.00000
     44     -15.9166      1.00000
     45     -15.8946      1.00000
     46     -15.8405      1.00000
     47     -15.7926      1.00000
     48     -15.7465      1.00000
     49     -15.6651      1.00000
     50     -15.6600      1.00000
     51     -15.6327      1.00000
     52     -15.5535      1.00000
     53     -15.5076      1.00000
     54     -15.4697      1.00000
     55     -15.4053      1.00000
     56     -15.3853      1.00000
     57     -15.3535      1.00000
     58     -15.3232      1.00000
     59     -15.2806      1.00000
     60     -15.2293      1.00000
     61     -15.1722      1.00000
     62     -15.0789      1.00000
     63     -15.0424      1.00000
     64     -15.0204      1.00000
     65     -14.9856      1.00000
     66     -14.9129      1.00000
     67     -14.8809      1.00000
     68     -14.8529      1.00000
     69     -14.7843      1.00000
     70     -14.6928      1.00000
     71     -14.6245      1.00000
     72     -14.5692      1.00000
     73     -14.4771      1.00000
     74     -14.4106      1.00000
     75     -14.4012      1.00000
     76     -14.3631      1.00000
     77     -14.2738      1.00000
     78     -14.1888      1.00000
     79     -14.0988      1.00000
     80     -14.0512      1.00000
     81     -13.9639      1.00000
     82     -13.7651      1.00000
     83     -13.7045      1.00000
     84     -13.5942      1.00000
     85     -13.5139      1.00000
     86     -13.4783      1.00000
     87     -13.3965      1.00000
     88     -13.3394      1.00000
     89     -13.2617      1.00000
     90     -13.2463      1.00000
     91     -13.2117      1.00000
     92     -13.1384      1.00000
     93     -13.0595      1.00000
     94     -12.9521      1.00000
     95     -12.8965      1.00000
     96     -12.8327      1.00000
     97     -12.6769      1.00000
     98     -11.9719      1.00000
     99     -11.9320      1.00000
    100     -11.8795      1.00000
    101     -11.8263      1.00000
    102     -11.7983      1.00000
    103     -11.7652      1.00000
    104     -11.6833      1.00000
    105     -11.6710      1.00000
    106     -11.6003      1.00000
    107     -11.5772      1.00000
    108     -11.5449      1.00000
    109     -11.5045      1.00000
    110     -11.4529      1.00000
    111     -11.4441      1.00000
    112     -11.4028      1.00000
    113     -11.3941      1.00000
    114     -11.3524      1.00000
    115     -11.3506      1.00000
    116     -11.3273      1.00000
    117     -11.2856      1.00000
    118     -11.2565      1.00000
    119     -11.2368      1.00000
    120     -11.2166      1.00000
    121     -11.2018      1.00000
    122     -11.1964      1.00000
    123     -11.1676      1.00000
    124     -11.1196      1.00000
    125     -11.0946      1.00000
    126     -11.0778      1.00000
    127     -11.0446      1.00000
    128     -11.0071      1.00000
    129     -10.9729      1.00000
    130     -10.9194      1.00000
    131     -10.9038      1.00000
    132     -10.8812      1.00000
    133     -10.7956      1.00000
    134     -10.7257      1.00000
    135     -10.7003      1.00000
    136     -10.6404      1.00000
    137     -10.5968      1.00000
    138     -10.4335      1.00000
    139     -10.3830      1.00000
    140     -10.2937      1.00000
    141     -10.1669      1.00000
    142     -10.0913      1.00000
    143     -10.0398      1.00000
    144      -9.9676      1.00000
    145      -9.9120      1.00000
    146      -9.8410      1.00000
    147      -9.7827      1.00000
    148      -9.7427      1.00000
    149      -9.7126      1.00000
    150      -9.6526      1.00000
    151      -9.5584      1.00000
    152      -9.4891      1.00000
    153      -9.4787      1.00000
    154      -9.4343      1.00000
    155      -9.3967      1.00000
    156      -9.3372      1.00000
    157      -9.3099      1.00000
    158      -9.2290      1.00000
    159      -9.1850      1.00000
    160      -9.1126      1.00000
    161      -9.0838      1.00000
    162      -9.0593      1.00000
    163      -9.0192      1.00000
    164      -9.0068      1.00000
    165      -8.9467      1.00000
    166      -8.9286      1.00000
    167      -8.9035      1.00000
    168      -8.8818      1.00000
    169      -8.8373      1.00000
    170      -8.7904      1.00000
    171      -8.7875      1.00000
    172      -8.6863      1.00000
    173      -8.6716      1.00000
    174      -8.5930      1.00000
    175      -8.5103      1.00000
    176      -8.4373      1.00000
    177      -8.3412      1.00000
    178      -8.2297      1.00000
    179      -8.2045      1.00000
    180      -8.1047      1.00000
    181      -7.9569      1.00000
    182      -7.9178      1.00000
    183      -7.8333      1.00000
    184      -7.6721      1.00000
    185      -7.5792      1.00000
    186      -7.3298      1.00000
    187      -7.1705      1.00000
    188      -6.4901      1.00000
    189      -5.8080      1.00000
    190      -5.5789      1.00000
    191      -5.4170      1.00000
    192      -0.7863      1.00000
    193      -0.4505      1.00000
    194      -0.2903      1.00000
    195      -0.2628      1.00000
    196      -0.1079      1.00000
    197       0.0047      1.00000
    198       0.0674      1.00000
    199       0.1861      1.00000
    200       0.2230      1.00000
    201       0.2646      1.00000
    202       0.3490      1.00000
    203       0.4297      1.00000
    204       0.4633      1.00000
    205       0.4744      1.00000
    206       0.5809      1.00000
    207       0.6375      1.00000
    208       0.6753      1.00000
    209       0.7156      1.00000
    210       0.7811      1.00000
    211       0.8355      1.00000
    212       0.8774      1.00000
    213       0.9075      1.00000
    214       0.9211      1.00000
    215       0.9742      1.00000
    216       1.0071      1.00000
    217       1.0113      1.00000
    218       1.0251      1.00000
    219       1.0571      1.00000
    220       1.0804      1.00000
    221       1.0874      1.00000
    222       1.1495      1.00000
    223       1.1771      1.00000
    224       1.1850      1.00000
    225       1.2175      1.00000
    226       1.2421      1.00000
    227       1.2621      1.00000
    228       1.2784      1.00000
    229       1.3113      1.00000
    230       1.3341      1.00000
    231       1.3665      1.00000
    232       1.3892      1.00000
    233       1.4000      1.00000
    234       1.4160      1.00000
    235       1.4375      1.00000
    236       1.4682      1.00000
    237       1.5033      1.00000
    238       1.5120      1.00000
    239       1.5567      1.00000
    240       1.5836      1.00000
    241       1.5929      1.00000
    242       1.6033      1.00000
    243       1.6210      1.00000
    244       1.6473      1.00000
    245       1.6680      1.00000
    246       1.6993      1.00000
    247       1.7248      1.00000
    248       1.7607      1.00000
    249       1.7888      1.00000
    250       1.8342      1.00000
    251       1.8534      1.00000
    252       1.8689      1.00000
    253       1.8911      1.00000
    254       1.9198      1.00000
    255       1.9387      1.00000
    256       1.9938      1.00000
    257       2.0124      1.00000
    258       2.0382      1.00000
    259       2.0711      1.00000
    260       2.1064      1.00000
    261       2.1272      1.00000
    262       2.1387      1.00000
    263       2.1663      1.00000
    264       2.1771      1.00000
    265       2.2301      1.00000
    266       2.2661      1.00000
    267       2.2926      1.00000
    268       2.3337      1.00000
    269       2.3415      1.00000
    270       2.3467      1.00000
    271       2.3997      1.00000
    272       2.4014      1.00000
    273       2.4321      1.00000
    274       2.4656      1.00000
    275       2.4927      1.00000
    276       2.5191      1.00000
    277       2.5770      1.00000
    278       2.6147      1.00000
    279       2.6317      1.00000
    280       2.6631      1.00000
    281       2.6798      1.00000
    282       2.7001      1.00000
    283       2.7073      1.00000
    284       2.7592      1.00000
    285       2.7860      1.00000
    286       2.7948      1.00000
    287       2.8045      1.00000
    288       2.8653      1.00000
    289       2.8793      1.00000
    290       2.9066      1.00000
    291       2.9205      1.00000
    292       2.9304      1.00000
    293       2.9476      1.00000
    294       2.9918      1.00000
    295       3.0136      1.00000
    296       3.0361      1.00000
    297       3.0677      1.00000
    298       3.0986      1.00000
    299       3.1197      1.00000
    300       3.1486      1.00000
    301       3.1684      1.00000
    302       3.1795      1.00000
    303       3.2047      1.00000
    304       3.2175      1.00000
    305       3.2338      1.00000
    306       3.2705      1.00000
    307       3.2999      1.00000
    308       3.3129      1.00000
    309       3.3219      1.00000
    310       3.3558      1.00000
    311       3.3760      1.00000
    312       3.3962      1.00000
    313       3.4091      1.00000
    314       3.4425      1.00000
    315       3.4592      1.00000
    316       3.4922      1.00000
    317       3.5047      1.00000
    318       3.5432      1.00000
    319       3.5503      1.00000
    320       3.5651      1.00000
    321       3.6153      1.00000
    322       3.6353      1.00000
    323       3.6520      1.00000
    324       3.6675      1.00000
    325       3.6712      1.00000
    326       3.6922      1.00000
    327       3.7176      1.00000
    328       3.7285      1.00000
    329       3.7524      1.00000
    330       3.8116      1.00000
    331       3.8167      1.00000
    332       3.8344      1.00000
    333       3.8472      1.00000
    334       3.8652      1.00000
    335       3.8995      1.00000
    336       3.9408      1.00000
    337       3.9629      1.00000
    338       3.9789      1.00000
    339       4.0119      1.00000
    340       4.0272      1.00000
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    344       4.1173      1.00000
    345       4.1525      1.00000
    346       4.1617      1.00000
    347       4.2082      1.00000
    348       4.2421      1.00000
    349       4.2750      1.00000
    350       4.3030      1.00000
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    352       4.3422      1.00000
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    450      10.0783      0.00000
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    464      10.8685      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.596 -16.130  -0.002  -0.029  -0.068   0.004   0.015   0.043
-16.130   7.913  -0.000   0.015   0.034  -0.001  -0.011  -0.026
 -0.002  -0.000  10.395   0.017   0.003  -5.271  -0.016  -0.002
 -0.029   0.015   0.017  10.402  -0.005  -0.016  -5.272   0.007
 -0.068   0.034   0.003  -0.005  10.402  -0.002   0.007  -5.273
  0.004  -0.001  -5.271  -0.016  -0.002  14.086   0.013   0.001
  0.015  -0.011  -0.016  -5.272   0.007   0.013  14.085  -0.007
  0.043  -0.026  -0.002   0.007  -5.273   0.001  -0.007  14.086
  0.002  -0.001  -0.020   0.000  -0.000   0.009  -0.001   0.001
  0.010  -0.004  -0.010  -0.000   0.000   0.003   0.001  -0.001
  0.001  -0.001   0.001  -0.010   0.012  -0.001   0.004  -0.006
 -0.003   0.001   0.000  -0.020  -0.009  -0.001   0.009   0.003
  0.001  -0.001   0.001   0.000  -0.020  -0.002   0.000   0.010
 -0.003   0.002   0.039  -0.000   0.001  -0.020   0.001  -0.002
 -0.021   0.008   0.018   0.001  -0.000  -0.007  -0.003   0.001
 -0.002   0.001  -0.001   0.018  -0.022   0.002  -0.008   0.012
  0.008  -0.002  -0.000   0.039   0.018   0.001  -0.020  -0.007
 -0.002   0.002  -0.002  -0.000   0.039   0.003  -0.000  -0.021
 -0.000   0.000   0.009  -0.000  -0.004   0.001   0.000   0.003
 -0.014   0.007  -0.001  -0.002  -0.000   0.000   0.002   0.004
 -0.001   0.001   0.004   0.003   0.000   0.001   0.003  -0.001
 -0.000  -0.001   0.002  -0.017   0.002  -0.003   0.006  -0.000
 -0.006   0.003   0.000  -0.001   0.005  -0.001  -0.000  -0.001
  0.001  -0.001   0.000  -0.001  -0.002  -0.004   0.003   0.000
  0.005  -0.003  -0.001  -0.000  -0.013  -0.001  -0.000   0.006
 -0.000   0.000   0.009  -0.000  -0.004   0.001   0.000   0.003
 -0.014   0.007  -0.001  -0.002  -0.000   0.000   0.002   0.004
 -0.001   0.001   0.004   0.003   0.000   0.001   0.003  -0.001
 -0.000  -0.001   0.002  -0.017   0.002  -0.003   0.006  -0.000
 -0.005   0.003   0.000  -0.001   0.005  -0.001  -0.000  -0.000
  0.001  -0.001  -0.000  -0.001  -0.002  -0.003   0.003   0.000
  0.005  -0.003  -0.001  -0.000  -0.013  -0.001  -0.000   0.006
 pseudopotential strength for first ion, spin component:           2
 21.599 -16.132  -0.003  -0.029  -0.068   0.004   0.015   0.043
-16.132   7.915   0.000   0.015   0.034  -0.001  -0.011  -0.026
 -0.003   0.000  10.394   0.016   0.004  -5.272  -0.016  -0.002
 -0.029   0.015   0.016  10.405  -0.003  -0.016  -5.275   0.005
 -0.068   0.034   0.004  -0.003  10.404  -0.002   0.005  -5.276
  0.004  -0.001  -5.272  -0.016  -0.002  14.087   0.013   0.001
  0.015  -0.011  -0.016  -5.275   0.005   0.013  14.087  -0.006
  0.043  -0.026  -0.002   0.005  -5.276   0.001  -0.006  14.088
  0.002  -0.001  -0.020   0.000  -0.000   0.009  -0.001   0.001
  0.009  -0.004  -0.010  -0.000   0.000   0.003   0.001  -0.001
  0.002  -0.001   0.001  -0.010   0.012  -0.001   0.003  -0.006
 -0.002   0.000   0.000  -0.020  -0.010  -0.001   0.009   0.003
  0.002  -0.001   0.001   0.000  -0.020  -0.002   0.000   0.010
 -0.004   0.002   0.039  -0.001   0.001  -0.020   0.001  -0.002
 -0.020   0.007   0.018   0.001  -0.001  -0.006  -0.003   0.001
 -0.003   0.002  -0.001   0.018  -0.022   0.002  -0.007   0.012
  0.006  -0.001  -0.001   0.039   0.018   0.001  -0.020  -0.007
 -0.004   0.003  -0.003   0.000   0.039   0.003  -0.000  -0.021
 -0.001   0.000   0.008   0.001  -0.004   0.002  -0.001   0.003
 -0.015   0.007  -0.000  -0.001   0.001   0.000   0.001   0.002
 -0.001   0.001   0.003   0.001   0.001   0.002   0.005  -0.001
 -0.000  -0.001   0.000  -0.017   0.001  -0.002   0.006  -0.000
 -0.006   0.003   0.001  -0.002   0.005  -0.001   0.001  -0.001
  0.001  -0.001   0.001  -0.002  -0.004  -0.004   0.003   0.001
  0.005  -0.003   0.000  -0.001  -0.013  -0.002   0.001   0.007
 -0.001   0.000   0.007   0.001  -0.004   0.002  -0.001   0.003
 -0.015   0.007  -0.000  -0.001   0.001   0.000   0.001   0.002
 -0.001   0.001   0.003   0.001   0.001   0.003   0.005  -0.001
 -0.000  -0.001   0.000  -0.016   0.001  -0.002   0.006  -0.000
 -0.006   0.003   0.001  -0.002   0.005  -0.001   0.001  -0.001
  0.001  -0.001   0.001  -0.002  -0.004  -0.004   0.003   0.001
  0.005  -0.003   0.000  -0.001  -0.013  -0.002   0.001   0.007
 total augmentation occupancy for first ion, spin component:           1
  1.904  -0.291   0.000  -0.003  -0.007   0.001  -0.001  -0.003   0.001  -0.003   0.003   0.001  -0.002   0.001   0.002   0.001
 -0.291   0.927   0.012  -0.021  -0.065  -0.002   0.003   0.022   0.010   0.148   0.019  -0.007   0.019   0.001   0.032   0.004
  0.000   0.012   2.059   0.002  -0.000  -0.062  -0.003   0.000  -0.042  -0.018  -0.008  -0.046  -0.015  -0.001  -0.000  -0.001
 -0.003  -0.021   0.002   2.058  -0.000  -0.003  -0.062   0.001  -0.049   0.006  -0.007  -0.054   0.003  -0.002   0.001   0.000
 -0.007  -0.065  -0.000  -0.000   2.063   0.000   0.001  -0.064   0.005  -0.047  -0.002  -0.004  -0.005   0.001  -0.002  -0.000
  0.001  -0.002  -0.062  -0.003   0.000   0.017   0.003   0.000   0.023   0.006   0.002   0.029   0.002   0.004   0.001   0.000
 -0.001   0.003  -0.003  -0.062   0.001   0.003   0.018  -0.000   0.029   0.000  -0.001   0.029  -0.001   0.006  -0.000  -0.000
 -0.003   0.022   0.000   0.001  -0.064   0.000  -0.000   0.018  -0.001   0.029   0.003  -0.001  -0.000  -0.000   0.006   0.001
  0.001   0.010  -0.042  -0.049   0.005   0.023   0.029  -0.001   0.802   0.019  -0.005   0.117  -0.053   0.164   0.005  -0.002
 -0.003   0.148  -0.018   0.006  -0.047   0.006   0.000   0.029   0.019   0.827   0.069   0.004  -0.028   0.005   0.169   0.015
  0.003   0.019  -0.008  -0.007  -0.002   0.002  -0.001   0.003  -0.005   0.069   0.310  -0.005  -0.000  -0.001   0.016   0.058
  0.001  -0.007  -0.046  -0.054  -0.004   0.029   0.029  -0.001   0.117   0.004  -0.005   0.842  -0.026   0.025   0.000  -0.002
 -0.002   0.019  -0.015   0.003  -0.005   0.002  -0.001  -0.000  -0.053  -0.028  -0.000  -0.026   0.301  -0.012  -0.007  -0.000
  0.001   0.001  -0.001  -0.002   0.001   0.004   0.006  -0.000   0.164   0.005  -0.001   0.025  -0.012   0.036   0.001  -0.000
  0.002   0.032  -0.000   0.001  -0.002   0.001  -0.000   0.006   0.005   0.169   0.016   0.000  -0.007   0.001   0.037   0.004
  0.001   0.004  -0.001   0.000  -0.000   0.000  -0.000   0.001  -0.002   0.015   0.058  -0.002  -0.000  -0.000   0.004   0.011
 -0.001  -0.001  -0.001  -0.001   0.001   0.006   0.005  -0.000   0.025   0.000  -0.002   0.175  -0.007   0.006  -0.000  -0.001
 -0.001   0.005  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.012  -0.007  -0.001  -0.008   0.057  -0.003  -0.002  -0.000
  0.007   0.035   0.279  -0.022  -0.046  -0.177  -0.022   0.031  -0.245  -0.012  -0.004  -0.526  -0.051  -0.049   0.004   0.002
  0.003  -1.206   0.045   0.037   0.047  -0.027  -0.012  -0.088  -0.095  -0.990  -0.251   0.066  -0.019  -0.013  -0.214  -0.055
 -0.001  -0.018   0.179   0.131   0.005  -0.144  -0.103   0.001  -0.376  -0.021  -0.021  -0.665   0.011  -0.076   0.001   0.002
  0.004   0.077  -0.007  -0.376   0.002   0.033   0.228   0.001   0.579  -0.037  -0.030   0.377  -0.047   0.122  -0.009  -0.006
  0.002  -0.464   0.006  -0.039   0.204  -0.001   0.012  -0.153   0.058  -0.632  -0.374   0.098  -0.047   0.013  -0.138  -0.072
 -0.008   0.091  -0.060   0.027  -0.066   0.029  -0.013   0.029   0.059   0.018   0.009   0.015  -0.056   0.010   0.001   0.004
 -0.009   0.354  -0.065  -0.041  -0.255   0.041   0.025   0.163  -0.115   0.554  -0.031   0.026  -0.197  -0.025   0.116  -0.003
 -0.009  -0.034  -0.347   0.013   0.057   0.199   0.026  -0.034   0.269   0.021   0.004   0.572   0.063   0.053  -0.003  -0.002
 -0.008   1.305  -0.044  -0.036  -0.066   0.028   0.012   0.096   0.111   1.074   0.271  -0.067   0.017   0.016   0.230   0.059
  0.001   0.025  -0.229  -0.163  -0.003   0.161   0.115  -0.002   0.417   0.029   0.025   0.725  -0.010   0.082   0.000  -0.002
 -0.003  -0.090   0.014   0.457  -0.007  -0.036  -0.254   0.001  -0.626   0.035   0.034  -0.416   0.052  -0.131   0.009   0.007
 -0.005   0.509  -0.004   0.044  -0.253   0.000  -0.013   0.170  -0.060   0.685   0.410  -0.103   0.050  -0.014   0.148   0.078
  0.008  -0.102   0.068  -0.031   0.077  -0.031   0.014  -0.032  -0.061  -0.026  -0.008  -0.018   0.067  -0.010  -0.002  -0.004
  0.012  -0.398   0.082   0.045   0.313  -0.047  -0.026  -0.182   0.119  -0.601   0.034  -0.035   0.217   0.027  -0.125   0.003
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.001   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.001  -0.000   0.000   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001   0.001   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.012  -0.015  -0.008   0.003   0.003  -0.000  -0.001  -0.019   0.017  -0.005  -0.007  -0.001  -0.004   0.005  -0.000
  0.003  -0.007  -0.001   0.002   0.006   0.001  -0.000  -0.001  -0.012  -0.015  -0.012   0.008   0.004   0.000  -0.005  -0.002
  0.001  -0.002  -0.014  -0.014   0.008   0.003   0.003  -0.002   0.011  -0.015  -0.001   0.006   0.002   0.002  -0.002  -0.000
  0.003  -0.009   0.003   0.007  -0.012  -0.001  -0.001   0.002  -0.005  -0.013  -0.014  -0.009   0.003  -0.002  -0.001  -0.003
  0.000  -0.010   0.009   0.005   0.002  -0.002  -0.001  -0.001  -0.009   0.002  -0.027   0.008  -0.004  -0.001  -0.001  -0.004
 -0.001   0.007   0.007  -0.004  -0.004  -0.002   0.001   0.001   0.011  -0.009   0.006   0.002   0.017   0.003  -0.002   0.002
 -0.001   0.014   0.004   0.002  -0.007   0.001  -0.001   0.003   0.002  -0.002   0.007   0.011  -0.004   0.001  -0.000   0.002
  0.000  -0.013   0.014   0.007  -0.002  -0.003   0.000   0.001   0.020  -0.014   0.006   0.008   0.001   0.004  -0.005   0.000
 -0.002   0.009   0.001  -0.002  -0.006  -0.001   0.000   0.002   0.012   0.015   0.013  -0.007  -0.004  -0.000   0.005   0.002
 -0.001   0.002   0.014   0.014  -0.008  -0.003  -0.003   0.002  -0.011   0.016   0.002  -0.005  -0.001  -0.002   0.002   0.000
 -0.003   0.010  -0.003  -0.006   0.011   0.002   0.001  -0.002   0.008   0.011   0.015   0.009  -0.003   0.002   0.001   0.003
 -0.000   0.009  -0.009  -0.006  -0.001   0.002   0.001   0.001   0.009  -0.003   0.026  -0.010   0.004   0.001   0.001   0.004
  0.001  -0.008  -0.007   0.004   0.003   0.002  -0.001  -0.001  -0.010   0.009  -0.006  -0.002  -0.015  -0.002   0.002  -0.002
  0.002  -0.014  -0.002  -0.003   0.008  -0.001   0.001  -0.003  -0.003   0.002  -0.007  -0.010   0.005  -0.001   0.000  -0.001


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -33.05     13.23
 species Ce NT=   1 L=   0     0.990    -0.087
 species Ce NT=   1 L=   1     0.969     0.013
 species Ce NT=   1 L=   2     0.725    -0.768
 species Ce NT=   1 L=   3     0.962     0.968
 species O  NT=   2 L=   0     0.901    -0.970
 species O  NT=   2 L=   1     0.851    -0.936



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.844   1.011   0.746   9.633
    2        2.027   5.833   0.995   0.700   9.556
    3        2.033   5.841   0.979   0.702   9.554
    4        2.038   5.846   1.068   0.793   9.744
    5        2.038   5.849   0.944   0.585   9.415
    6        2.046   5.847   1.005   0.591   9.490
    7        2.150   5.774   0.656   0.302   8.882
    8        2.043   5.843   1.055   0.766   9.707
    9        2.055   5.700   1.212   0.578   9.545
   10        2.136   5.839   2.069   1.640  11.683
   11        2.038   5.849   1.041   0.764   9.692
   12        2.051   5.812   0.807   0.435   9.106
   13        2.032   5.829   1.006   0.772   9.639
   14        2.100   5.846   0.872   0.583   9.400
   15        2.033   5.851   0.968   0.731   9.583
   16        2.033   5.831   1.003   0.745   9.612
   17        2.394   5.717   0.495   0.143   8.749
   18        2.038   5.835   0.961   0.686   9.520
   19        2.033   5.841   0.983   0.746   9.603
   20        2.068   5.806   1.212   0.890   9.976
   21        2.077   5.812   0.949   0.652   9.490
   22        2.032   5.839   0.930   0.740   9.541
   23        2.038   5.849   1.054   0.778   9.718
   24        2.032   5.844   0.997   0.779   9.651
   25        2.039   5.853   1.031   0.778   9.702
   26        2.056   5.825   0.993   1.539  10.413
   27        2.042   5.810   1.001   0.760   9.613
   28        2.049   5.841   1.064   0.806   9.760
   29        2.070   5.829   0.848   0.594   9.342
   30        2.028   5.835   0.930   0.712   9.505
   31        2.045   5.845   1.025   0.741   9.656
   32        2.037   5.845   1.051   0.819   9.752
   33        1.609   3.813   0.000   0.000   5.422
   34        1.615   3.712   0.000   0.000   5.327
   35        1.587   3.587   0.000   0.000   5.174
   36        1.587   3.624   0.000   0.000   5.211
   37        1.579   3.554   0.000   0.000   5.133
   38        1.594   3.632   0.000   0.000   5.226
   39        1.580   3.551   0.000   0.000   5.131
   40        1.590   3.587   0.000   0.000   5.177
   41        1.589   3.577   0.000   0.000   5.166
   42        1.591   3.600   0.000   0.000   5.191
   43        1.588   3.610   0.000   0.000   5.198
   44        1.597   3.676   0.000   0.000   5.273
   45        1.587   3.607   0.000   0.000   5.195
   46        1.613   3.667   0.000   0.000   5.280
   47        1.584   3.552   0.000   0.000   5.137
   48        1.589   3.566   0.000   0.000   5.155
   49        1.587   3.579   0.000   0.000   5.167
   50        1.587   3.630   0.000   0.000   5.217
   51        1.591   3.604   0.000   0.000   5.195
   52        1.598   3.585   0.000   0.000   5.183
   53        1.593   3.623   0.000   0.000   5.216
   54        1.607   3.699   0.000   0.000   5.306
   55        1.630   3.755   0.000   0.000   5.385
   56        1.590   3.578   0.000   0.000   5.167
   57        1.592   3.590   0.000   0.000   5.182
   58        1.588   3.579   0.000   0.000   5.168
   59        1.585   3.578   0.000   0.000   5.163
   60        1.597   3.681   0.000   0.000   5.279
   61        1.584   3.570   0.000   0.000   5.154
   62        1.587   3.576   0.000   0.000   5.163
   63        1.598   3.717   0.000   0.000   5.314
   64        1.583   3.564   0.000   0.000   5.147
   65        1.625   3.733   0.000   0.000   5.358
   66        1.584   3.570   0.000   0.000   5.154
   67        1.591   3.610   0.000   0.000   5.201
   68        1.586   3.859   0.000   0.000   5.445
   69        1.593   3.653   0.000   0.000   5.246
   70        1.588   3.562   0.000   0.000   5.150
   71        1.590   3.595   0.000   0.000   5.185
   72        1.605   3.718   0.000   0.000   5.324
   73        1.602   3.742   0.000   0.000   5.344
   74        1.582   3.553   0.000   0.000   5.135
   75        1.595   3.626   0.000   0.000   5.221
   76        1.587   3.567   0.000   0.000   5.155
   77        1.606   3.715   0.000   0.000   5.321
   78        1.589   3.619   0.000   0.000   5.207
   79        1.605   3.721   0.000   0.000   5.326
   80        1.589   3.581   0.000   0.000   5.170
   81        1.583   3.555   0.000   0.000   5.138
   82        1.598   3.615   0.000   0.000   5.213
   83        1.583   3.527   0.000   0.000   5.110
   84        1.588   3.576   0.000   0.000   5.164
   85        1.584   3.560   0.000   0.000   5.144
   86        1.590   3.615   0.000   0.000   5.206
   87        1.590   3.615   0.000   0.000   5.205
   88        1.591   3.622   0.000   0.000   5.213
   89        1.594   3.648   0.000   0.000   5.241
   90        1.588   3.554   0.000   0.000   5.141
   91        1.589   3.589   0.000   0.000   5.178
   92        1.589   3.607   0.000   0.000   5.195
   93        1.590   3.598   0.000   0.000   5.188
   94        1.588   3.566   0.000   0.000   5.154
   95        1.585   3.568   0.000   0.000   5.153
--------------------------------------------------
tot        166.285 414.521  32.211  23.597 636.615



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000   0.003   0.003
    2        0.001  -0.000  -0.001   0.009   0.009
    3        0.001   0.000   0.003  -0.000   0.004
    4       -0.000   0.000   0.001  -0.000   0.001
    5        0.004   0.001  -0.005  -0.006  -0.005
    6        0.003   0.001  -0.005  -0.007  -0.007
    7        0.057   0.007   0.005  -0.004   0.066
    8        0.000   0.001  -0.002  -0.020  -0.021
    9        0.002  -0.004  -0.003  -0.005  -0.011
   10       -0.002  -0.008   0.001   0.005  -0.004
   11        0.001  -0.000   0.000  -0.001   0.000
   12       -0.007   0.001   0.004  -0.012  -0.014
   13       -0.001  -0.000   0.001   0.004   0.004
   14       -0.009  -0.005  -0.001   0.050   0.036
   15       -0.000   0.000  -0.001  -0.008  -0.009
   16        0.001  -0.000   0.001  -0.001  -0.000
   17        0.005   0.008  -0.019  -0.007  -0.012
   18       -0.000  -0.000  -0.003  -0.013  -0.016
   19        0.000  -0.000   0.001   0.018   0.020
   20       -0.001  -0.002  -0.001   0.016   0.012
   21        0.005  -0.001  -0.010  -0.086  -0.092
   22        0.000  -0.000   0.001  -0.022  -0.021
   23        0.001  -0.000   0.001  -0.004  -0.002
   24        0.001   0.000   0.000  -0.001   0.000
   25       -0.001  -0.000   0.002  -0.000   0.000
   26       -0.003  -0.001   0.002   0.374   0.372
   27        0.001  -0.002   0.004  -0.007  -0.003
   28       -0.002  -0.000  -0.002  -0.060  -0.064
   29       -0.002  -0.002   0.003   0.027   0.025
   30        0.002   0.000   0.004   0.018   0.024
   31       -0.000   0.000   0.001  -0.001  -0.000
   32        0.000  -0.000   0.002   0.001   0.003
   33       -0.004  -0.055   0.000   0.000  -0.059
   34       -0.000  -0.016   0.000   0.000  -0.017
   35       -0.000  -0.012   0.000   0.000  -0.012
   36       -0.000   0.002   0.000   0.000   0.002
   37       -0.000  -0.001   0.000   0.000  -0.001
   38       -0.000  -0.007   0.000   0.000  -0.007
   39        0.000   0.001   0.000   0.000   0.001
   40       -0.000   0.001   0.000   0.000   0.000
   41       -0.000   0.001   0.000   0.000   0.001
   42       -0.000  -0.001   0.000   0.000  -0.002
   43       -0.000   0.000   0.000   0.000   0.000
   44       -0.000   0.001   0.000   0.000   0.001
   45        0.000   0.009   0.000   0.000   0.010
   46        0.001   0.002   0.000   0.000   0.003
   47       -0.000   0.000   0.000   0.000   0.000
   48       -0.000  -0.002   0.000   0.000  -0.002
   49       -0.000  -0.002   0.000   0.000  -0.002
   50       -0.000  -0.004   0.000   0.000  -0.004
   51        0.000   0.006   0.000   0.000   0.006
   52       -0.000  -0.002   0.000   0.000  -0.002
   53       -0.000   0.003   0.000   0.000   0.003
   54       -0.000   0.002   0.000   0.000   0.002
   55       -0.000  -0.009   0.000   0.000  -0.009
   56       -0.000  -0.003   0.000   0.000  -0.003
   57       -0.000  -0.000   0.000   0.000  -0.000
   58        0.000  -0.001   0.000   0.000  -0.001
   59       -0.000  -0.004   0.000   0.000  -0.004
   60       -0.000   0.007   0.000   0.000   0.007
   61        0.000  -0.002   0.000   0.000  -0.002
   62       -0.000  -0.002   0.000   0.000  -0.002
   63        0.001   0.017   0.000   0.000   0.018
   64       -0.000  -0.002   0.000   0.000  -0.002
   65        0.000  -0.001   0.000   0.000  -0.000
   66        0.000  -0.001   0.000   0.000  -0.001
   67       -0.000  -0.001   0.000   0.000  -0.001
   68        0.002   0.018   0.000   0.000   0.020
   69        0.000  -0.000   0.000   0.000   0.000
   70       -0.000  -0.000   0.000   0.000  -0.000
   71        0.000  -0.001   0.000   0.000  -0.001
   72       -0.001  -0.021   0.000   0.000  -0.022
   73       -0.002  -0.020   0.000   0.000  -0.022
   74        0.000   0.002   0.000   0.000   0.002
   75       -0.000  -0.008   0.000   0.000  -0.008
   76       -0.000  -0.002   0.000   0.000  -0.002
   77       -0.002  -0.021   0.000   0.000  -0.023
   78        0.000   0.004   0.000   0.000   0.004
   79       -0.000  -0.016   0.000   0.000  -0.016
   80        0.000   0.008   0.000   0.000   0.008
   81       -0.000  -0.001   0.000   0.000  -0.001
   82       -0.000  -0.001   0.000   0.000  -0.001
   83        0.000  -0.002   0.000   0.000  -0.002
   84        0.000   0.000   0.000   0.000   0.000
   85       -0.000  -0.001   0.000   0.000  -0.002
   86        0.000  -0.000   0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000   0.000
   88       -0.000  -0.003   0.000   0.000  -0.003
   89        0.000   0.006   0.000   0.000   0.007
   90       -0.000  -0.005   0.000   0.000  -0.006
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000  -0.001   0.000   0.000  -0.001
   93        0.000   0.001   0.000   0.000   0.002
   94        0.000  -0.001   0.000   0.000  -0.001
   95       -0.000  -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot          0.050  -0.149  -0.015   0.262   0.148

    CHARGE:  cpu time      0.0765: real time      0.0765
    FORLOC:  cpu time      0.0178: real time      0.0185
    FORHF :  cpu time     56.3596: real time     56.3938
    FORNL :  cpu time      0.6539: real time      0.6544
    STRESS:  cpu time      1.9470: real time      1.9486
    FORCOR:  cpu time      0.2748: real time      0.2748
    FORHAR:  cpu time      0.0269: real time      0.0273
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0016: real time      0.0017

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -17843.32059-18147.71701-18153.08830   561.71753   386.90923  -180.80340
  Hartree  4026.26489  3857.75948  4005.77396   244.55431   177.56009    -0.79169
  E(xc)   -2783.95286 -2784.34929 -2784.53659     1.21798     0.58862    -0.44798
  Local   -2491.10450 -2030.87182 -2190.54921  -820.14265  -560.30465   168.39993
  n-local   636.02226   639.87232   649.55603    -9.13804    -8.19900     8.00437
  augment  -548.80513  -547.42819  -552.11181    -2.62831     1.38852    -0.47652
  Kinetic 15633.91211 15654.49181 15612.49835    15.22619    16.02190   -13.47243
  Fock     -993.27088  -992.32568  -987.98475    -6.90605    -8.07871     2.90668
  -------------------------------------------------------------------------------------
  Total      -4.08261     9.60371   -40.27022   -16.09905     5.88599   -16.68104
  in kB      -5.29278    12.45045   -52.20719   -20.87116     7.63073   -21.62566
  external pressure =      -15.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.155E+02 -.438E+02 -.606E+02   -.247E+02 0.540E+02 0.677E+02   -.230E+01 -.958E-01 -.613E+00   0.120E+02 -.102E+02 -.445E+01
   -.341E+02 0.751E+02 -.284E+02   0.252E+02 -.729E+02 0.331E+02   0.153E+01 -.139E+01 0.942E+00   0.467E+01 -.264E+01 -.632E+01
   -.162E+02 -.107E+02 -.891E+02   0.226E+02 0.553E+01 0.932E+02   0.101E+01 0.103E+01 0.301E+01   -.890E+01 0.277E+01 -.677E+01
   0.881E+00 -.520E+02 0.135E+02   0.835E+01 0.518E+02 -.628E+01   0.145E+01 0.511E+00 -.398E+00   -.104E+02 -.155E+01 -.639E+01
   -.321E+02 -.981E+02 -.121E+03   0.498E+02 0.102E+03 0.136E+03   -.993E-02 -.746E+00 -.237E+00   -.133E+02 -.260E+01 -.116E+02
   0.155E+03 0.720E+02 -.140E+03   -.173E+03 -.945E+02 0.159E+03   -.185E+01 -.920E+00 0.399E+00   0.169E+02 0.201E+02 -.163E+02
   0.482E+02 -.843E+02 -.695E+01   -.435E+02 0.841E+02 0.209E+02   -.596E+00 0.146E+01 -.334E+00   -.585E+01 0.155E+01 -.131E+02
   0.224E+02 -.132E+03 -.502E+01   -.263E+02 0.126E+03 0.308E+01   -.193E+01 0.133E+01 0.139E+01   0.725E+01 0.468E+01 0.152E+01
   0.302E+03 -.347E+03 0.603E+01   -.306E+03 0.362E+03 -.307E+02   -.534E+01 0.421E+01 -.151E+01   0.435E+01 -.140E+02 0.187E+02
   0.184E+03 0.251E+02 -.217E+03   -.187E+03 -.281E+02 0.251E+03   -.287E+01 0.148E+01 0.430E+01   -.666E+01 0.276E+01 -.255E+02
   -.445E+02 -.152E+02 0.416E+02   0.406E+02 0.765E+01 -.432E+02   -.416E+00 -.285E+00 0.474E+00   0.460E+01 0.838E+01 0.413E+00
   0.930E+02 -.212E+02 0.344E+02   -.732E+02 0.375E+02 -.422E+02   -.110E+01 0.777E+00 -.932E+00   -.171E+02 -.142E+02 0.735E+01
   -.656E+02 -.601E+02 0.414E+02   0.649E+02 0.642E+02 -.461E+02   0.182E+01 0.144E+01 -.475E+00   -.198E+01 -.539E+01 0.572E+01
   -.966E+02 0.407E+02 -.644E+02   0.106E+03 -.406E+02 0.738E+02   -.458E+00 0.183E+00 0.130E+01   -.893E+01 -.106E+00 -.136E+02
   -.304E+02 0.846E+02 -.647E+02   0.247E+02 -.852E+02 0.765E+02   -.303E+00 -.806E-01 -.106E+00   0.647E+01 0.184E+01 -.116E+02
   -.100E+03 -.815E+02 -.472E+02   0.101E+03 0.858E+02 0.569E+02   0.368E+00 0.119E+01 0.206E+00   -.184E+01 -.588E+01 -.859E+01
   -.250E+03 0.209E+03 -.301E+02   0.236E+03 -.203E+03 0.167E+02   0.223E+01 -.148E+01 0.832E+00   0.137E+02 -.643E+01 0.958E+01
   0.370E+01 0.590E+02 -.804E+01   -.679E+01 -.675E+02 0.110E+02   0.125E+01 0.254E+01 -.879E+00   0.348E+01 0.620E+01 -.321E+01
   0.113E+03 -.427E+02 -.256E+01   -.107E+03 0.361E+02 -.111E+02   -.115E+01 0.605E+00 0.802E+00   -.556E+01 0.594E+01 0.112E+02
   -.159E+03 -.304E+03 0.219E+03   0.140E+03 0.298E+03 -.216E+03   0.250E+01 0.335E+01 -.262E+01   0.149E+02 0.262E+01 0.609E+00
   0.154E+03 0.211E+03 0.256E+03   -.146E+03 -.204E+03 -.263E+03   -.688E+00 -.224E+01 -.178E+01   -.571E+01 -.374E+01 0.754E+01
   0.783E+02 -.768E+02 0.491E+02   -.646E+02 0.654E+02 -.679E+02   -.925E+00 0.189E+01 0.130E+01   -.125E+02 0.946E+01 0.162E+02
   0.398E+02 -.146E+02 0.460E+02   -.431E+02 0.182E+02 -.413E+02   -.120E+01 0.280E+00 -.250E+01   0.349E+01 -.338E+01 -.195E+01
   -.321E+02 -.452E+02 0.817E+02   0.271E+02 0.467E+02 -.710E+02   0.100E+01 -.502E+00 -.835E+00   0.479E+01 -.244E+00 -.965E+01
   0.109E+02 0.781E+02 0.483E+02   -.526E+01 -.835E+02 -.570E+02   -.593E+00 -.899E+00 0.243E+00   -.530E+01 0.645E+01 0.101E+02
   0.473E+02 0.661E+01 0.566E+02   -.409E+02 -.921E+01 -.367E+02   -.232E+01 0.402E+00 -.386E+00   -.618E+01 0.524E+01 -.181E+02
   -.219E+03 0.315E+02 0.555E+02   0.199E+03 -.375E+02 -.733E+02   0.417E+01 0.107E+01 -.546E+00   0.122E+02 0.203E+01 0.189E+02
   -.164E+02 0.201E+03 0.737E+02   0.696E+01 -.194E+03 -.848E+02   0.197E+00 -.300E+01 -.132E+01   0.103E+02 -.423E+01 0.112E+02
   0.567E+02 -.597E+02 0.165E+02   -.487E+02 0.582E+02 -.228E+02   -.132E+01 0.131E+01 0.147E+00   -.583E+01 0.213E+00 0.512E+01
   -.645E+02 0.995E+02 0.457E+02   0.599E+02 -.102E+03 -.457E+02   0.141E+01 -.140E+01 -.817E-01   0.247E+01 0.286E+01 -.158E+01
   -.652E+02 0.474E+02 -.563E+01   0.533E+02 -.450E+02 -.176E+01   0.161E+01 -.879E-01 -.172E+00   0.108E+02 -.185E+01 0.746E+01
   -.398E+02 0.299E+02 0.106E+02   0.458E+02 -.271E+02 -.189E+02   0.208E+01 -.122E+01 -.333E+00   -.865E+01 -.123E+01 0.933E+01
   0.375E+01 0.616E+02 0.536E+02   -.597E+01 -.561E+02 -.643E+02   0.367E+01 0.303E+01 0.118E+01   -.139E+01 -.901E+01 0.721E+01
   -.720E+02 0.115E+03 -.523E+02   0.563E+02 -.970E+02 0.508E+02   0.286E+01 -.100E+02 -.706E+01   0.139E+02 -.112E+02 0.113E+02
   -.583E+02 0.280E+01 0.681E+02   0.598E+02 -.428E+01 -.733E+02   -.337E+01 -.445E+00 0.214E+01   0.123E+01 0.934E+00 0.333E+01
   0.100E+03 0.766E+02 -.524E+01   -.874E+02 -.881E+02 -.877E+00   -.271E+01 0.772E+01 0.229E+01   -.117E+02 0.491E+01 0.446E+01
   0.434E+02 -.338E+02 0.245E+02   -.357E+02 0.250E+02 -.307E+02   0.566E+00 -.615E+00 0.523E+00   -.881E+01 0.946E+01 0.490E+01
   -.159E+01 -.755E+02 0.862E+02   0.445E+00 0.718E+02 -.902E+02   -.280E+01 0.189E+01 0.577E+00   0.260E+01 0.207E+01 0.943E+00
   0.252E+02 0.408E+02 0.890E+02   -.224E+02 -.411E+02 -.869E+02   -.952E+00 0.248E+01 0.274E-01   -.168E+01 -.211E+01 -.269E+01
   -.511E+01 0.554E+01 -.843E+01   0.522E+01 -.125E+01 0.263E+01   0.228E+01 -.563E+01 -.355E+01   -.199E+01 -.184E+00 0.951E+01
   0.363E+02 -.312E+02 -.460E+02   -.407E+02 0.341E+02 0.480E+02   0.211E+01 -.134E+01 -.428E+01   0.190E+01 -.602E+00 0.376E+01
   -.305E+02 0.480E+02 0.357E+02   0.312E+02 -.469E+02 -.398E+02   -.169E+01 -.468E+01 0.191E+01   0.133E+01 0.239E+01 0.142E+01
   0.179E+01 0.184E+02 -.116E+02   -.155E+00 -.142E+02 0.143E+02   0.233E+01 -.214E+01 -.178E+01   -.447E+01 -.214E+01 -.162E+01
   -.103E+03 -.779E+02 -.112E+03   0.110E+03 0.803E+02 0.117E+03   -.357E+01 -.170E+01 -.410E+00   -.405E+01 0.295E+00 -.435E+01
   -.256E+02 0.365E+02 0.382E+02   0.193E+02 -.387E+02 -.410E+02   0.104E+01 0.202E+01 0.110E+01   0.596E+01 0.824E+00 0.186E+01
   -.554E+02 0.845E+01 -.326E+02   0.791E+02 -.428E+02 0.381E+02   -.379E+01 0.824E+01 -.152E+00   -.139E+02 0.205E+02 -.195E+01
   0.252E+02 0.861E+02 0.605E+02   -.329E+02 -.828E+02 -.637E+02   0.365E+01 -.282E+01 0.325E+01   0.443E+01 -.152E+01 -.362E-01
   -.317E+02 0.267E+02 0.422E+02   0.321E+02 -.293E+02 -.479E+02   0.865E-01 0.125E+01 -.180E+00   -.282E+00 -.421E-01 0.461E+01
   0.286E+02 -.250E+01 -.963E+01   -.193E+02 -.118E+01 0.100E+02   -.140E+01 -.529E+00 -.289E+00   -.814E+01 0.354E+01 0.119E+01
   0.101E+02 -.413E+02 -.212E+02   -.641E+01 0.407E+02 0.327E+02   -.315E+01 -.264E-01 -.526E+01   -.637E+00 0.172E+01 -.702E+01
   0.978E+01 -.332E+02 -.370E+01   -.162E+02 0.250E+02 -.653E+01   -.734E+00 -.846E-01 -.696E+00   0.780E+01 0.102E+02 0.111E+02
   0.586E+02 -.281E+02 -.193E+02   -.458E+02 0.399E+02 0.170E+02   0.467E+01 0.116E+01 -.632E+01   -.189E+02 -.113E+02 0.840E+01
   0.303E+02 -.306E+02 -.533E+01   -.286E+02 0.272E+02 0.300E+01   -.678E+00 0.364E+00 0.318E+01   -.198E+01 0.295E+01 0.611E+00
   0.167E+03 0.803E+02 -.567E+02   -.178E+03 -.867E+02 0.716E+02   0.792E+01 0.397E+01 -.843E+01   0.604E+00 0.923E-02 -.938E+01
   -.811E+02 -.149E+03 0.602E+02   0.101E+03 0.162E+03 -.410E+02   -.481E-02 -.984E+01 0.366E+01   -.121E+02 0.742E+01 -.301E+02
   0.227E+02 -.187E+02 0.947E+01   -.301E+02 0.169E+02 -.456E+01   0.430E+00 -.349E+01 0.385E+01   0.580E+01 0.572E+01 -.938E+01
   -.213E+02 -.301E+02 0.633E+02   0.199E+02 0.265E+02 -.647E+02   -.266E+01 0.154E+01 0.228E+01   0.339E+01 0.748E+00 -.199E+01
   -.311E+01 0.185E+01 -.483E+02   -.193E+01 0.243E+01 0.549E+02   -.598E+00 -.854E+00 -.356E+01   0.497E+01 -.284E+01 -.213E+01
   -.606E+01 0.578E+01 0.262E+02   0.442E+01 -.527E+01 -.270E+02   -.249E+01 0.124E+01 0.944E+00   0.271E+01 -.280E+01 -.114E+01
   0.758E+02 0.160E+03 -.861E+02   -.806E+02 -.171E+03 0.819E+02   0.629E+00 0.607E+01 0.329E+01   0.331E+01 0.360E+01 0.662E+00
   0.314E+02 0.470E+02 -.131E+02   -.427E+02 -.438E+02 0.242E+02   0.104E+01 0.619E+01 0.252E+01   0.951E+01 -.101E+02 -.139E+02
   0.166E+02 -.280E+02 0.111E+02   -.133E+02 0.283E+02 -.103E+02   -.106E+01 0.123E+01 0.442E+00   -.297E+01 -.108E+01 -.244E+01
   -.348E+02 -.135E+03 -.499E+02   0.356E+02 0.146E+03 0.429E+02   -.275E+01 -.533E+01 0.239E+01   0.307E+01 -.327E+01 0.458E+01
   0.254E+02 -.852E+02 -.357E+02   -.268E+02 0.935E+02 0.303E+02   0.199E+01 -.490E+01 -.191E+01   0.324E-01 -.205E+01 0.790E+01
   -.157E+03 0.153E+03 0.597E+01   0.170E+03 -.169E+03 -.641E+00   -.573E+01 0.776E+01 0.133E+01   0.359E+01 -.268E+01 -.129E+02
   0.337E+02 0.228E+01 -.295E+02   -.284E+02 -.366E+01 0.306E+02   0.147E+01 0.369E+00 -.255E+01   -.736E+01 0.162E+00 0.194E+01
   -.401E+02 -.223E+02 -.571E+02   0.456E+02 0.178E+02 0.619E+02   -.244E+01 0.794E+00 0.110E+00   -.240E+01 0.309E+01 -.361E+01
   0.316E+02 -.431E+02 -.186E+03   -.318E+02 0.419E+02 0.186E+03   -.148E+01 0.193E+01 -.727E+00   0.173E+01 -.365E+00 0.218E+01
   0.520E+02 -.297E+02 -.442E+02   -.598E+02 0.203E+02 0.694E+02   -.232E+01 -.385E+01 -.105E+01   0.104E+02 0.132E+02 -.240E+02
   0.246E+02 0.474E+02 -.352E+02   -.115E+02 -.499E+02 0.488E+02   0.236E+01 0.334E+01 0.300E+01   -.159E+02 -.319E+01 -.153E+02
   0.107E+02 -.125E+03 0.515E+02   -.281E+02 0.114E+03 -.523E+02   0.379E+01 0.280E+01 0.235E+01   0.136E+02 0.938E+01 -.187E+01
   0.119E+03 -.269E+02 -.726E+02   -.101E+03 0.550E+02 0.638E+02   -.198E+01 -.638E+01 0.458E+01   -.166E+02 -.223E+02 0.669E+01
   -.190E+02 -.327E+01 0.905E+01   0.200E+02 -.112E-01 -.196E+02   0.251E+01 0.257E+01 0.478E+01   -.241E+01 0.193E+01 0.647E+01
   -.245E+02 -.658E+02 0.472E+01   0.181E+02 0.629E+02 0.403E+01   0.345E+01 -.109E+01 -.172E+01   0.370E+01 0.458E+01 -.612E+01
   -.178E+01 0.707E+02 -.318E+01   0.412E+01 -.707E+02 -.113E+02   0.130E+01 0.325E+01 0.664E+01   -.334E+01 -.450E+01 0.997E+01
   0.650E+01 -.478E+02 0.173E+01   -.783E+01 0.515E+02 0.219E+00   0.305E+01 -.208E+01 -.391E+00   -.904E+00 -.650E+00 -.880E+00
   -.871E+02 0.978E+02 -.815E+02   0.875E+02 -.899E+02 0.851E+02   -.360E+01 0.127E+01 0.575E+01   0.273E+01 -.919E+01 -.771E+01
   -.651E+02 0.304E+02 -.292E+02   0.644E+02 -.290E+02 0.316E+02   -.287E+01 -.911E+00 -.413E-01   0.486E+01 -.183E+01 -.228E+01
   -.104E+03 -.807E+02 0.930E+01   0.914E+02 0.761E+02 0.138E+01   0.523E+01 0.286E+01 -.788E+01   0.864E+01 0.302E+01 -.254E+01
   0.451E+02 0.158E+03 0.426E+02   -.435E+02 -.149E+03 -.428E+02   -.128E+01 -.557E+01 -.192E+01   -.753E+00 -.528E+01 0.292E+01
   -.266E+02 0.132E+02 0.199E+02   0.316E+02 -.142E+02 -.235E+02   -.138E+01 -.439E+01 0.426E+01   -.347E+01 0.392E+01 -.292E+00
   0.389E+02 -.276E-01 -.253E+02   -.440E+02 -.722E+01 0.293E+02   0.377E+01 0.382E+01 -.563E+01   -.268E+00 0.128E+01 0.302E+01
   0.156E+01 -.634E+02 0.108E+03   -.896E+01 0.628E+02 -.103E+03   0.266E+01 -.267E+00 -.140E+01   0.567E+01 0.194E+01 -.334E+01
   0.171E+02 -.548E+01 0.304E+02   -.930E+01 0.116E+02 -.344E+02   -.261E+01 -.386E+01 -.182E+01   -.513E+01 -.173E+01 0.631E+01
   0.131E+02 -.525E+02 0.301E+02   -.901E+01 0.493E+02 -.395E+02   -.311E+00 0.382E+01 0.101E+01   -.376E+01 0.135E+01 0.784E+01
   -.247E+02 -.331E+02 -.514E+02   0.254E+02 0.363E+02 0.577E+02   0.813E+00 -.219E+01 -.254E+01   -.209E+00 -.140E+01 -.325E+01
   0.276E+01 0.748E+01 0.159E+02   -.437E+01 -.122E+02 -.166E+02   0.182E+00 0.186E+00 0.217E+01   0.234E+01 0.571E+01 -.114E+01
   -.320E+02 -.177E+01 -.244E+01   0.457E+02 -.127E+02 -.100E+02   0.219E+01 0.833E-01 -.186E+01   -.141E+02 0.147E+02 0.140E+02
   0.164E+02 -.144E+01 0.425E+02   -.244E+02 -.613E+01 -.513E+02   -.354E-01 0.250E+01 0.212E+01   0.723E+01 0.619E+01 0.641E+01
   -.212E+02 0.519E+02 0.785E+02   0.202E+02 -.539E+02 -.845E+02   -.143E+01 0.265E+01 0.185E+01   0.144E+01 0.614E+00 0.276E+01
   -.247E+02 -.680E+00 0.889E+01   0.254E+02 0.149E+01 -.771E+01   -.242E+01 0.702E+00 -.234E+01   0.215E+01 -.100E+01 0.140E+01
   -.982E+01 -.623E+00 0.139E+01   0.121E+02 0.859E+00 -.487E+01   0.211E+01 -.650E-01 0.129E+01   -.417E+01 0.108E+00 0.248E+01
   0.201E+02 0.431E+02 -.227E+02   -.264E+02 -.455E+02 0.251E+02   -.237E+01 0.982E+00 -.135E+01   0.769E+01 0.183E+01 -.228E+01
   -.413E+02 0.465E+02 -.264E+02   0.339E+02 -.382E+02 0.236E+02   -.490E-01 0.152E+01 -.257E+01   0.859E+01 -.124E+02 0.534E+01
   0.106E+02 0.274E+02 -.127E+02   -.109E+02 -.301E+02 0.169E+02   0.880E+00 0.262E+01 -.218E+01   -.833E+00 -.782E+00 -.220E+01
 -----------------------------------------------------------------------------------------------
   0.871E+01 -.513E+02 0.382E+02   -.426E-13 0.604E-13 0.846E-12   0.155E+01 0.198E+02 -.579E+01   -.101E+02 0.281E+02 -.280E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.45356      0.17052     10.70757        -0.094294     -0.223294      1.837525
      8.08355      2.90236     -0.02571        -2.380332     -2.291352     -0.348528
      8.11969      0.07016      2.35748        -1.303712     -1.044918      1.183024
     -0.03221      0.10857     10.46438         0.661895     -1.088354      0.162675
      2.50777      2.75254     -0.16288         4.650095      0.597789      3.059644
      5.62716      5.41158     -0.04471        -4.070065     -3.698004      3.314806
      8.06383      7.95558     10.58583        -1.856942      3.087391      0.464112
      2.70978     10.67122      2.52865         0.908837      0.083736      1.441477
      5.43915      2.43490      3.19160        -5.624505      6.836706     -8.196170
      8.25920      5.34572      2.30292       -14.874850      1.725222     16.076305
      5.36121     10.50717      5.33976         0.254443      0.397496     -0.668892
      7.96749      2.52611      5.33578         1.295151      3.070754     -1.718978
      8.02827     -0.05054      7.93681        -0.439604      0.528738      0.417172
      0.02886      5.41728      0.07392        -0.382964      0.136263     -2.717970
      2.84018      8.04118      0.07086         0.537902      1.269904     -0.014668
      0.12062      2.50046      2.58681        -0.702243     -0.097340      1.172711
      2.30150      5.59240      3.32597         2.138774     -1.209350     -3.138688
      5.40607      7.92354      2.73927         2.218022      1.165082     -1.309215
      0.06503     -0.01699      5.34990        -0.714151      0.047294     -1.432356
      2.71203      2.44316      5.48463        -0.259538      0.540752      0.084229
      5.33285      5.55112      5.71424         1.629407      0.194415     -1.734273
      8.05799      8.02641      5.19175         0.014992      0.489611     -1.012336
      2.85665     -0.01428      8.19928        -1.273630      0.555350     -0.561414
      5.28681      2.67549      8.10826         1.229697      0.613000     -0.083955
      8.05060      5.40566      7.90049        -0.408727     -0.088617      1.659487
      0.04268      8.11777      2.41944        -3.015805      3.473978      0.989443
     -0.19082      5.62437      5.45172        -2.346904     -2.497587      0.792960
      2.59838      8.36864      5.57826         1.231580     -0.850906     -1.651887
     -0.05563      2.80865      7.91774         0.522030      0.354926     -1.009556
      2.68683      5.52246      8.29644        -0.357486     -1.015870     -1.768989
      5.38277      8.09029      8.16778         1.046255      0.353532     -0.214173
      0.00561      8.06014      8.12196         0.104109     -0.121892      0.487460
      9.32046      4.22807      4.41262         0.693995     -0.062433     -2.250234
      0.92551      7.40666      4.10767         1.553757     -4.940339      1.628915
      1.40594      4.38105      6.62513        -1.134070     -1.094461      0.557664
      6.84602      6.44497      3.93340        -1.952822      2.314132      0.966769
      9.50872      9.42368      4.02802        -0.387302     -0.059977     -0.748725
      1.58625      1.11660      4.25198        -1.795502      0.474221     -2.478118
      6.60636      4.00838      6.72277         0.026964      0.388445     -0.700558
      9.30207      6.95232      6.72307         0.751363     -2.431386     -0.423650
      1.27821      9.48762      6.73219        -0.074394      0.745493      0.872277
      9.32557      4.24703      9.52072         0.059186     -1.918929     -0.490271
      1.35348      6.84356      9.59179        -0.132306     -0.445254     -1.088753
      1.45261      3.89467      1.35649        -1.452376      0.654476      0.222239
      3.91031      9.28888      3.88127         0.948518      0.966362      0.298822
      6.53748      1.11177      3.73621         5.442875     -4.279923      3.381165
      3.92790      6.94723      6.97035         0.945137     -1.592581      0.477448
      6.63217      9.45730      6.84916         0.296110     -1.276951     -1.286277
      9.52786      1.45999      6.40604        -0.492019     -0.785259      1.244481
      4.00641      3.98183      9.41825        -0.539950      1.131029     -1.636824
      6.66095      6.49336      9.13494         0.542144      2.038684      0.027860
      9.66413      9.10540      9.49591        -0.797027      1.775618     -1.283272
      1.38721      1.43987      8.99673        -1.037964     -0.057228      1.935134
      6.88725      4.20424      1.33315        -1.175419     -1.853819     -4.213189
      9.14681      6.61280      1.53153         8.264085      8.754278     -6.906631
      1.49200      9.32138      1.30038        -1.156599     -0.115205     -0.095211
      4.11617      1.36800      6.90987        -0.984722     -1.144994     -0.815733
      4.17947      9.35329      9.37477        -0.740364      0.439187      0.357319
      6.94868      1.56401      9.42496        -1.810198     -0.929729     -0.895324
      4.16664      6.72407      1.53721        -0.739183      0.277569      0.214907
      6.89188      9.46404      1.20177        -0.605796      0.196652      0.057761
      9.45747      1.50842      1.21619        -0.962600      0.670162     -1.162553
      3.78111      1.25782      1.32099         0.779526      0.775590      0.324611
      6.55200      1.42497      1.29123         0.921434      0.625961      0.282685
      9.37685      4.26177      1.59945         9.946191     -9.248094     -6.130351
      9.44783      1.45662      3.80594        -0.386030     -0.846735      0.111434
      1.20781      1.34009      0.99116         0.357743     -0.594854      1.266388
      4.22560      3.81118      1.11724        -0.234168      0.764488      1.791216
      6.68963      6.86143      1.20207         0.037539     -0.669204     -0.029684
      9.51836      9.71988      1.06394        -0.132727     -1.947214      1.697425
      3.99459      0.99155      4.22662         0.570845      1.927224      0.000614
      6.93832      3.89291      3.57085        -0.785730     -1.673411      3.236864
      9.26589      6.67116      3.91238         1.511115      1.628843      1.423939
      6.55033      1.22777      6.49112         1.365845      0.477172      0.624387
      9.26128      4.21396      6.60057         0.510879     -0.778330      3.236201
      9.35614      1.22587      9.06622         1.295765      0.695981      0.595804
      1.43799      6.66512      1.23503        -0.977366      0.190324      2.497846
      4.06312      9.52892      1.22465         0.998227     -1.552724      0.056634
      1.02039      3.58410      4.18700         2.011733      1.684639     -0.993715
      4.29515      7.12718      4.44937        -0.644065     -2.460787      0.488293
      6.77144      9.50436      3.88345        -0.085542     -2.267518      0.988302
      1.39021      1.61250      6.65307        -1.004197     -1.619665      0.541474
      3.91069      3.93794      6.53784         1.349422      1.012565      0.169673
      6.74157      6.83322      6.61653        -0.357239     -0.026520      0.194769
      9.34558      9.23341      6.79077        -0.062949      2.547691     -0.432787
      3.93316      1.41668      9.43471         1.544853     -0.845536      0.127876
      6.60606      3.94503      9.28174         0.979606      1.163492      0.593698
      9.22979      6.58617      9.40867         2.077904      0.370273     -0.603175
      1.46611      9.47931      4.01508        -0.744939      1.514297     -0.041848
      1.42119      6.76888      7.00184        -1.202610      1.769179     -1.178775
      4.01330      9.41922      6.77326         0.129538      0.612001     -0.144379
      1.14924      4.12273      9.32853         0.618600      0.236137      0.431566
      4.20399      6.70822      9.68325        -1.339526      0.508278     -1.504353
      6.66401      9.80615      9.35239         1.197190     -2.548516     -0.428168
      1.52882      9.53931      9.44853        -0.137829     -0.557325     -0.522884
 -----------------------------------------------------------------------------------
    total drift:                               -1.294117      1.912354      3.452725


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -996.11407270 eV

  energy  without entropy=     -996.08772063  energy(sigma->0) =     -996.10089667

 d Force = 0.7496774E+01[ 0.188E+01, 0.131E+02]  d Energy =-0.4458682E+01 0.120E+02
 d Force = 0.4084850E+03[ 0.313E+03, 0.504E+03]  d Ewald  = 0.4082680E+03 0.217E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9922: real time      3.9946


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0327: real time      0.0675
    FEWALD:  cpu time      0.0060: real time      0.0062

 real space projection operators:
  total allocation   :      64582.19 KBytes
  max/ min on nodes  :       4784.62       3719.75

    ORTHCH:  cpu time      0.2175: real time      0.2175
     LOOP+:  cpu time   1315.8593: real time   1317.2025


--------------------------------------- Ionic step        8  -------------------------------------------




--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2737: real time      0.2737
    SETDIJ:  cpu time      3.7000: real time      3.7018
     EDDAV:  cpu time     26.5957: real time     26.6128
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.6496: real time     30.6686

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.4168349E+03  (-0.1364570E+04)
 number of electron     762.0000007 magnetization      -0.0000005
 augmentation part       -6.5515447 magnetization      -0.0031546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12122.45768982
  -exchange      EXHF   =      2065.12804386
  -V(xc)+E(xc)   XCENC  =      1536.04770911
  PAW double counting   =     63934.14764320   -63348.74279949
  entropy T*S    EENTRO =        -0.01200138
  eigenvalues    EBANDS =     -4267.99444594
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -611.56628950 eV

  energy without entropy =     -611.55428812  energy(sigma->0) =     -611.56028881
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2962
    SETDIJ:  cpu time      3.8402: real time      3.8417
     EDDAV:  cpu time     27.4913: real time     27.5080
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.6900: real time     31.7263

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.3298527E+03  (-0.3179897E+03)
 number of electron     762.0000020 magnetization       0.0000004
 augmentation part       -8.6081319 magnetization      -0.0419789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -11767.16187622
  -exchange      EXHF   =      1994.69334154
  -V(xc)+E(xc)   XCENC  =      1519.06377902
  PAW double counting   =     65766.69488827   -65204.95138798
  entropy T*S    EENTRO =        -0.01449027
  eigenvalues    EBANDS =     -4842.06052895
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -941.41902364 eV

  energy without entropy =     -941.40453337  energy(sigma->0) =     -941.41177850
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2952
    SETDIJ:  cpu time      3.7853: real time      3.7872
     EDDAV:  cpu time     26.7720: real time     26.7903
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9177: real time     30.9520

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4694307E+02  (-0.1111195E+03)
 number of electron     762.0000027 magnetization      -0.0000001
 augmentation part       -9.3674169 magnetization      -0.0649806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -11915.67359342
  -exchange      EXHF   =      2061.88679535
  -V(xc)+E(xc)   XCENC  =      1524.87911852
  PAW double counting   =     66111.24146163   -65551.89184186
  entropy T*S    EENTRO =        -0.02998405
  eigenvalues    EBANDS =     -4811.09130531
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -988.36209817 eV

  energy without entropy =     -988.33211412  energy(sigma->0) =     -988.34710614
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2959
    SETDIJ:  cpu time      3.8085: real time      3.8106
     EDDAV:  cpu time     27.3269: real time     27.3464
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4967: real time     31.5348

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.2072709E+02  (-0.1333799E+03)
 number of electron     762.0000031 magnetization       0.0000001
 augmentation part      -12.0889298 magnetization      -0.0877480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12055.24132595
  -exchange      EXHF   =      2077.04202934
  -V(xc)+E(xc)   XCENC  =      1531.70244709
  PAW double counting   =     65797.40524292   -65234.53441579
  entropy T*S    EENTRO =        -0.07292973
  eigenvalues    EBANDS =     -4717.70748378
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.08918494 eV

  energy without entropy =    -1009.01625521  energy(sigma->0) =    -1009.05272008
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2954
    SETDIJ:  cpu time      3.7066: real time      3.7085
     EDDAV:  cpu time     27.9626: real time     27.9821
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0762: real time      0.0762
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0273: real time     32.0645

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) : 0.1277900E+02  (-0.2622297E+02)
 number of electron     762.0000032 magnetization      -0.0000000
 augmentation part      -11.2996717 magnetization      -0.0767186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12105.46510045
  -exchange      EXHF   =      2075.39859595
  -V(xc)+E(xc)   XCENC  =      1535.71311964
  PAW double counting   =     65282.17545518   -64705.89664368
  entropy T*S    EENTRO =        -0.02502572
  eigenvalues    EBANDS =     -4670.52783709
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -996.31018520 eV

  energy without entropy =     -996.28515948  energy(sigma->0) =     -996.29767234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.7675: real time      3.7693
     EDDAV:  cpu time     26.7233: real time     26.7414
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8665: real time     30.8864

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.1654766E+02  (-0.5852325E+02)
 number of electron     762.0000033 magnetization       0.0000001
 augmentation part      -10.1986905 magnetization       0.1973285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12079.79432592
  -exchange      EXHF   =      2064.83411889
  -V(xc)+E(xc)   XCENC  =      1535.73470048
  PAW double counting   =     64938.46242471   -64363.98725888
  entropy T*S    EENTRO =        -0.03614209
  eigenvalues    EBANDS =     -4667.29329098
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -979.76252284 eV

  energy without entropy =     -979.72638075  energy(sigma->0) =     -979.74445179
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2955
    SETDIJ:  cpu time      3.7931: real time      3.7949
     EDDAV:  cpu time     27.4917: real time     27.5104
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6436: real time     31.6797

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.3804473E+02  (-0.1342466E+03)
 number of electron     762.0000035 magnetization      -0.0000000
 augmentation part      -10.8224759 magnetization      -0.1751732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12058.97691843
  -exchange      EXHF   =      2057.65381882
  -V(xc)+E(xc)   XCENC  =      1533.94361707
  PAW double counting   =     64767.42128590   -64198.49729576
  entropy T*S    EENTRO =        -0.02192053
  eigenvalues    EBANDS =     -4711.64708683
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.80724880 eV

  energy without entropy =    -1017.78532827  energy(sigma->0) =    -1017.79628854
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2951
    SETDIJ:  cpu time      3.6949: real time      3.6964
     EDDAV:  cpu time     26.7149: real time     26.7338
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7718: real time     30.8066

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.1939249E+02  (-0.8341566E+02)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part      -12.2422364 magnetization      -0.4640879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12086.23375755
  -exchange      EXHF   =      2067.37576243
  -V(xc)+E(xc)   XCENC  =      1534.00275024
  PAW double counting   =     64631.87873015   -64061.60994407
  entropy T*S    EENTRO =        -0.07041300
  eigenvalues    EBANDS =     -4676.07513366
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -998.41475448 eV

  energy without entropy =     -998.34434148  energy(sigma->0) =     -998.37954798
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2954
    SETDIJ:  cpu time      3.7040: real time      3.7058
     EDDAV:  cpu time     27.8550: real time     27.8743
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9187: real time     31.9554

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) :-0.2949385E+01  (-0.3444074E+02)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -10.9535835 magnetization      -0.4183826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12107.94068111
  -exchange      EXHF   =      2069.92208316
  -V(xc)+E(xc)   XCENC  =      1535.50649504
  PAW double counting   =     64478.30749519   -63898.45957050
  entropy T*S    EENTRO =        -0.00279373
  eigenvalues    EBANDS =     -4671.01441891
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.36413990 eV

  energy without entropy =    -1001.36134617  energy(sigma->0) =    -1001.36274304
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2952
    SETDIJ:  cpu time      3.7926: real time      3.7945
     EDDAV:  cpu time     26.7576: real time     26.7761
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9110: real time     30.9448

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.9392576E+01  (-0.9297383E+02)
 number of electron     762.0000035 magnetization       0.0000000
 augmentation part       -8.6545532 magnetization      -0.5283942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12091.77981940
  -exchange      EXHF   =      2068.41084790
  -V(xc)+E(xc)   XCENC  =      1536.41626202
  PAW double counting   =     64436.64686664   -63864.15695970
  entropy T*S    EENTRO =        -0.02978929
  eigenvalues    EBANDS =     -4669.79622329
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.97156415 eV

  energy without entropy =     -991.94177486  energy(sigma->0) =     -991.95666950
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2958
    SETDIJ:  cpu time      3.8014: real time      3.8032
     EDDAV:  cpu time     26.6699: real time     26.6885
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8461: real time     30.8666

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4104935E+02  (-0.2078851E+03)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part       -8.9679700 magnetization      -0.2301639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12090.92597879
  -exchange      EXHF   =      2056.53467455
  -V(xc)+E(xc)   XCENC  =      1534.60724896
  PAW double counting   =     64462.18767334   -63903.35657810
  entropy T*S    EENTRO =        -0.02235245
  eigenvalues    EBANDS =     -4684.36285070
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1033.02091222 eV

  energy without entropy =    -1032.99855977  energy(sigma->0) =    -1033.00973599
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2937
    SETDIJ:  cpu time      3.7954: real time      3.7971
     EDDAV:  cpu time     26.3991: real time     26.4163
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5583: real time     30.5883

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.2025659E+02  (-0.1575180E+03)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -13.0958442 magnetization      -0.1439964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12114.89822351
  -exchange      EXHF   =      2062.29260181
  -V(xc)+E(xc)   XCENC  =      1533.64695444
  PAW double counting   =     64479.05042502   -63918.89960253
  entropy T*S    EENTRO =        -0.08564458
  eigenvalues    EBANDS =     -4646.18808060
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.76431898 eV

  energy without entropy =    -1012.67867440  energy(sigma->0) =    -1012.72149669
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2964
    SETDIJ:  cpu time      3.7018: real time      3.7032
     EDDAV:  cpu time     27.8343: real time     27.8532
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9118: real time     31.9328

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.9807149E+01  (-0.2887265E+02)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part      -10.8758853 magnetization      -0.3487625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12125.88052124
  -exchange      EXHF   =      2075.01117508
  -V(xc)+E(xc)   XCENC  =      1536.15324554
  PAW double counting   =     64420.08646649   -63842.23323003
  entropy T*S    EENTRO =        -0.01366011
  eigenvalues    EBANDS =     -4658.39789698
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.95717028 eV

  energy without entropy =    -1002.94351017  energy(sigma->0) =    -1002.95034022
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2953
    SETDIJ:  cpu time      3.7964: real time      3.7980
     EDDAV:  cpu time     26.6457: real time     26.6640
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8040: real time     30.8365

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.4354062E+01  (-0.1287681E+03)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part       -5.4688418 magnetization      -0.3727196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12096.41695829
  -exchange      EXHF   =      2067.89168485
  -V(xc)+E(xc)   XCENC  =      1536.80812348
  PAW double counting   =     64427.37817643   -63858.59635637
  entropy T*S    EENTRO =        -0.00650762
  eigenvalues    EBANDS =     -4667.97852126
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -998.60310783 eV

  energy without entropy =     -998.59660021  energy(sigma->0) =     -998.59985402
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2957
    SETDIJ:  cpu time      3.8130: real time      3.8143
     EDDAV:  cpu time     26.5123: real time     26.5295
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.6832: real time     30.7192

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.1575717E+03  (-0.6041096E+03)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part       -2.5781212 magnetization      -0.4152833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12122.86136115
  -exchange      EXHF   =      2047.75872839
  -V(xc)+E(xc)   XCENC  =      1533.94327511
  PAW double counting   =     64741.90552704   -64213.70729323
  entropy T*S    EENTRO =        -0.00954906
  eigenvalues    EBANDS =     -4735.52140997
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1156.17483191 eV

  energy without entropy =    -1156.16528285  energy(sigma->0) =    -1156.17005738
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2959
    SETDIJ:  cpu time      3.8089: real time      3.8107
     EDDAV:  cpu time     26.5961: real time     26.6157
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0930: real time      0.0930
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7832: real time     30.8179

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.8090781E+02  (-0.3497619E+03)
 number of electron     762.0000037 magnetization      -0.0000000
 augmentation part       -7.6155276 magnetization      -0.2831928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12168.19771021
  -exchange      EXHF   =      2048.44814988
  -V(xc)+E(xc)   XCENC  =      1531.10237681
  PAW double counting   =     64832.45601447   -64307.00526165
  entropy T*S    EENTRO =        -0.05771303
  eigenvalues    EBANDS =     -4604.33013223
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1075.26702500 eV

  energy without entropy =    -1075.20931197  energy(sigma->0) =    -1075.23816848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2953
    SETDIJ:  cpu time      3.8338: real time      3.8356
     EDDAV:  cpu time     27.2255: real time     27.2450
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4175: real time     31.4555

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.3053010E+02  (-0.2170660E+03)
 number of electron     762.0000037 magnetization      -0.0000000
 augmentation part       -7.3347535 magnetization      -0.2432668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12183.29947417
  -exchange      EXHF   =      2072.24256558
  -V(xc)+E(xc)   XCENC  =      1534.15114756
  PAW double counting   =     64817.47355103   -64270.83320119
  entropy T*S    EENTRO =        -0.00013042
  eigenvalues    EBANDS =     -4606.78863754
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1044.73692818 eV

  energy without entropy =    -1044.73679776  energy(sigma->0) =    -1044.73686297
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2963
    SETDIJ:  cpu time      3.8128: real time      3.8141
     EDDAV:  cpu time     26.6009: real time     26.6190
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7891: real time     30.8095

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.7183468E+01  (-0.2919234E+03)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part       -1.9935090 magnetization      -0.7927621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12149.90271550
  -exchange      EXHF   =      2077.40799863
  -V(xc)+E(xc)   XCENC  =      1538.20882142
  PAW double counting   =     64892.38505454   -64349.86822667
  entropy T*S    EENTRO =        -0.06893121
  eigenvalues    EBANDS =     -4638.03271260
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1037.55346043 eV

  energy without entropy =    -1037.48452922  energy(sigma->0) =    -1037.51899483
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2967
    SETDIJ:  cpu time      3.8041: real time      3.8058
     EDDAV:  cpu time     26.7745: real time     26.7925
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9372: real time     30.9749

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.2444743E+02  (-0.3808494E+03)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part       -5.8177791 magnetization      -0.4488740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12170.68170367
  -exchange      EXHF   =      2040.93058258
  -V(xc)+E(xc)   XCENC  =      1534.24122109
  PAW double counting   =     65016.59122798   -64497.09167692
  entropy T*S    EENTRO =        -0.03777142
  eigenvalues    EBANDS =     -4578.27001839
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1062.00088778 eV

  energy without entropy =    -1061.96311636  energy(sigma->0) =    -1061.98200207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2959
    SETDIJ:  cpu time      3.7906: real time      3.7925
     EDDAV:  cpu time     27.0146: real time     27.0337
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1655: real time     31.2017

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.6573123E+02  (-0.7485754E+02)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -13.4434226 magnetization      -0.2056744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12152.39190451
  -exchange      EXHF   =      2051.69472265
  -V(xc)+E(xc)   XCENC  =      1532.80666603
  PAW double counting   =     64929.85528930   -64388.65020146
  entropy T*S    EENTRO =        -0.00001539
  eigenvalues    EBANDS =     -4561.90146065
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -996.26965307 eV

  energy without entropy =     -996.26963767  energy(sigma->0) =     -996.26964537
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2955
    SETDIJ:  cpu time      3.6895: real time      3.6908
     EDDAV:  cpu time     26.8573: real time     26.8756
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9062: real time     30.9415

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1230227E+02  (-0.2214589E+02)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part      -13.8451286 magnetization      -0.1675767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12134.82464820
  -exchange      EXHF   =      2081.11407693
  -V(xc)+E(xc)   XCENC  =      1536.63575236
  PAW double counting   =     64874.54074803   -64307.66238517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4626.08818153
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -983.96738661 eV

  energy without entropy =     -983.96738661  energy(sigma->0) =     -983.96738661
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2961
    SETDIJ:  cpu time      3.6961: real time      3.6982
     EDDAV:  cpu time     27.2329: real time     27.2507
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0779: real time      0.0784
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.2885: real time     31.3261

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.4983797E+01  (-0.1293561E+02)
 number of electron     762.0000035 magnetization       0.0000000
 augmentation part      -11.4946861 magnetization      -0.1406547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12104.91866092
  -exchange      EXHF   =      2075.55866817
  -V(xc)+E(xc)   XCENC  =      1537.64253443
  PAW double counting   =     64573.34117261   -63993.68845382
  entropy T*S    EENTRO =        -0.02758090
  eigenvalues    EBANDS =     -4669.17611387
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -988.95118333 eV

  energy without entropy =     -988.92360243  energy(sigma->0) =     -988.93739288
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2950
    SETDIJ:  cpu time      3.8068: real time      3.8088
     EDDAV:  cpu time     27.4026: real time     27.4206
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5843: real time     31.6045

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.4590516E+01  (-0.8254738E+02)
 number of electron     762.0000035 magnetization       0.0000001
 augmentation part      -10.5597526 magnetization      -0.3148192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12057.47248442
  -exchange      EXHF   =      2058.51449927
  -V(xc)+E(xc)   XCENC  =      1534.32485533
  PAW double counting   =     64423.44141236   -63850.52671174
  entropy T*S    EENTRO =        -0.01850114
  eigenvalues    EBANDS =     -4684.94098779
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -984.36066716 eV

  energy without entropy =     -984.34216602  energy(sigma->0) =     -984.35141659
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2952
    SETDIJ:  cpu time      3.6885: real time      3.6902
     EDDAV:  cpu time     26.4976: real time     26.5150
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5440: real time     30.5792

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.3200848E+02  (-0.1085546E+03)
 number of electron     762.0000035 magnetization      -0.0000000
 augmentation part      -11.6940890 magnetization      -0.0899791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12065.77825896
  -exchange      EXHF   =      2056.53428287
  -V(xc)+E(xc)   XCENC  =      1532.17442833
  PAW double counting   =     64356.94331782   -63787.62894320
  entropy T*S    EENTRO =        -0.00688275
  eigenvalues    EBANDS =     -4700.92434083
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.36914575 eV

  energy without entropy =    -1016.36226301  energy(sigma->0) =    -1016.36570438
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2941
    SETDIJ:  cpu time      3.7104: real time      3.7124
     EDDAV:  cpu time     26.6683: real time     26.6870
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7546: real time     30.7753

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.2124311E+02  (-0.7401562E+02)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -12.7147134 magnetization      -0.2561773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12048.68269616
  -exchange      EXHF   =      2070.13489499
  -V(xc)+E(xc)   XCENC  =      1533.82000718
  PAW double counting   =     64359.20655644   -63786.07336414
  entropy T*S    EENTRO =        -0.05721715
  eigenvalues    EBANDS =     -4715.79146934
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -995.12603722 eV

  energy without entropy =     -995.06882006  energy(sigma->0) =     -995.09742864
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2956
    SETDIJ:  cpu time      3.7234: real time      3.7248
     EDDAV:  cpu time     27.8841: real time     27.9026
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.9661: real time     32.0019

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.2509328E+00  (-0.2435853E+02)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -13.3864257 magnetization      -0.0558145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12076.41456272
  -exchange      EXHF   =      2071.01857253
  -V(xc)+E(xc)   XCENC  =      1535.48188475
  PAW double counting   =     64290.44698546   -63708.16826756
  entropy T*S    EENTRO =        -0.00020370
  eigenvalues    EBANDS =     -4700.05862978
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -995.37697005 eV

  energy without entropy =     -995.37676635  energy(sigma->0) =     -995.37686820
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2961
    SETDIJ:  cpu time      3.7169: real time      3.7182
     EDDAV:  cpu time     26.8083: real time     26.8268
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8842: real time     30.9207

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.1330349E+02  (-0.1502043E+02)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -13.5078669 magnetization      -0.0471519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12090.46581238
  -exchange      EXHF   =      2075.42412814
  -V(xc)+E(xc)   XCENC  =      1536.69702578
  PAW double counting   =     64210.18452512   -63622.60451723
  entropy T*S    EENTRO =        -0.00089387
  eigenvalues    EBANDS =     -4683.62518771
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -982.07348118 eV

  energy without entropy =     -982.07258731  energy(sigma->0) =     -982.07303424
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2826: real time      0.2954
    SETDIJ:  cpu time      3.7201: real time      3.7215
     EDDAV:  cpu time     27.2812: real time     27.3009
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3628: real time     31.3966

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1036775E+02  (-0.2856520E+02)
 number of electron     762.0000035 magnetization      -0.0000000
 augmentation part       -8.9370672 magnetization      -0.2010574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12100.10123857
  -exchange      EXHF   =      2072.24650660
  -V(xc)+E(xc)   XCENC  =      1536.39267657
  PAW double counting   =     64153.19997981   -63563.76052886
  entropy T*S    EENTRO =        -0.00432766
  eigenvalues    EBANDS =     -4682.73155000
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -992.44123115 eV

  energy without entropy =     -992.43690350  energy(sigma->0) =     -992.43906733
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2960: real time      0.2961
    SETDIJ:  cpu time      3.8273: real time      3.8291
     EDDAV:  cpu time     26.8659: real time     26.8847
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0878: real time      0.0878
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.0799: real time     31.1006

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.7033641E+02  (-0.3684465E+03)
 number of electron     762.0000035 magnetization       0.0000001
 augmentation part       -3.7079660 magnetization      -0.6061190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12071.45553985
  -exchange      EXHF   =      2055.89729100
  -V(xc)+E(xc)   XCENC  =      1534.62813367
  PAW double counting   =     64323.73194646   -63765.90634911
  entropy T*S    EENTRO =        -0.05301583
  eigenvalues    EBANDS =     -4731.93735660
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1062.77763931 eV

  energy without entropy =    -1062.72462348  energy(sigma->0) =    -1062.75113139
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  30)  ---------------------------------------


    POTLOK:  cpu time      0.3011: real time      0.3013
    SETDIJ:  cpu time      3.8368: real time      3.8386
     EDDAV:  cpu time     26.8656: real time     26.8826
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0835: real time     31.1024

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.4328499E+02  (-0.1763619E+03)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -13.1408507 magnetization      -0.2429777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12139.58032435
  -exchange      EXHF   =      2041.10472470
  -V(xc)+E(xc)   XCENC  =      1530.05205958
  PAW double counting   =     64369.58015316   -63817.36412911
  entropy T*S    EENTRO =        -0.01468750
  eigenvalues    EBANDS =     -4595.58769967
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.49265223 eV

  energy without entropy =    -1019.47796473  energy(sigma->0) =    -1019.48530848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2952
    SETDIJ:  cpu time      3.7233: real time      3.7251
     EDDAV:  cpu time     27.2401: real time     27.2573
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3211: real time     31.3564

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.2248724E+02  (-0.4820730E+02)
 number of electron     762.0000037 magnetization      -0.0000000
 augmentation part      -14.5032784 magnetization       0.0521511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12114.13479256
  -exchange      EXHF   =      2075.22368701
  -V(xc)+E(xc)   XCENC  =      1533.65949465
  PAW double counting   =     64488.16516754   -63915.35008619
  entropy T*S    EENTRO =        -0.00022888
  eigenvalues    EBANDS =     -4656.88590259
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -997.00541006 eV

  energy without entropy =     -997.00518117  energy(sigma->0) =     -997.00529561
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2963
    SETDIJ:  cpu time      3.7101: real time      3.7114
     EDDAV:  cpu time     26.9102: real time     26.9281
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9952: real time     31.0151

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.1360648E+02  (-0.1208775E+02)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part      -14.1415322 magnetization       0.0196551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12127.47286051
  -exchange      EXHF   =      2086.56245377
  -V(xc)+E(xc)   XCENC  =      1538.29965834
  PAW double counting   =     64339.25834404   -63753.78745170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4658.57632091
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -983.39892601 eV

  energy without entropy =     -983.39892601  energy(sigma->0) =     -983.39892601
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2772: real time      0.2951
    SETDIJ:  cpu time      3.6919: real time      3.6934
     EDDAV:  cpu time     27.3243: real time     27.3434
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.3733: real time     31.4118

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.1678761E+01  (-0.9310932E+01)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -13.7676739 magnetization       0.0283643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12081.99574229
  -exchange      EXHF   =      2069.55447341
  -V(xc)+E(xc)   XCENC  =      1536.78093390
  PAW double counting   =     64143.37302066   -63553.33750440
  entropy T*S    EENTRO =        -0.05209445
  eigenvalues    EBANDS =     -4691.71802445
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -985.07768665 eV

  energy without entropy =     -985.02559220  energy(sigma->0) =     -985.05163942
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2832: real time      0.2963
    SETDIJ:  cpu time      3.6975: real time      3.6994
     EDDAV:  cpu time     27.5059: real time     27.5245
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0823: real time      0.0823
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.5716: real time     31.6052

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.3030159E+01  (-0.7868846E+01)
 number of electron     762.0000035 magnetization      -0.0000000
 augmentation part      -14.3916941 magnetization       0.0005124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12062.88492224
  -exchange      EXHF   =      2063.15833856
  -V(xc)+E(xc)   XCENC  =      1534.44986418
  PAW double counting   =     64074.28989112   -63483.18010838
  entropy T*S    EENTRO =        -0.01262897
  eigenvalues    EBANDS =     -4700.18521293
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -982.04752768 eV

  energy without entropy =     -982.03489871  energy(sigma->0) =     -982.04121320
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2954
    SETDIJ:  cpu time      3.6910: real time      3.6922
     EDDAV:  cpu time     27.8847: real time     27.9014
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9493: real time     31.9679

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.9508567E+01  (-0.1513619E+02)
 number of electron     762.0000035 magnetization       0.0000000
 augmentation part      -11.8588572 magnetization       0.1616741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12069.57754149
  -exchange      EXHF   =      2070.75581626
  -V(xc)+E(xc)   XCENC  =      1534.41096344
  PAW double counting   =     64062.67676570   -63468.77215008
  entropy T*S    EENTRO =        -0.01900699
  eigenvalues    EBANDS =     -4713.34819239
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.55609458 eV

  energy without entropy =     -991.53708760  energy(sigma->0) =     -991.54659109
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2970
    SETDIJ:  cpu time      3.8131: real time      3.8145
     EDDAV:  cpu time     26.9096: real time     26.9272
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0837: real time     31.1187

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.6891927E+01  (-0.1226518E+03)
 number of electron     762.0000035 magnetization       0.0000000
 augmentation part       -8.0228097 magnetization       0.3030432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12055.33954854
  -exchange      EXHF   =      2066.43974685
  -V(xc)+E(xc)   XCENC  =      1534.76925026
  PAW double counting   =     64108.45086672   -63528.67524025
  entropy T*S    EENTRO =        -0.05663547
  eigenvalues    EBANDS =     -4716.35371167
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -998.44802113 eV

  energy without entropy =     -998.39138566  energy(sigma->0) =     -998.41970339
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2771: real time      0.2938
    SETDIJ:  cpu time      3.8488: real time      3.8505
     EDDAV:  cpu time     26.9823: real time     26.9995
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0802: real time      0.0802
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1909: real time     31.2265

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.1476728E+03  (-0.4983219E+03)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part       -5.0966971 magnetization      -0.0787983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12092.89416964
  -exchange      EXHF   =      2056.48617894
  -V(xc)+E(xc)   XCENC  =      1533.54669183
  PAW double counting   =     64280.00644403   -63725.96284103
  entropy T*S    EENTRO =        -0.05916945
  eigenvalues    EBANDS =     -4789.56118833
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1146.12080269 eV

  energy without entropy =    -1146.06163324  energy(sigma->0) =    -1146.09121797
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2957
    SETDIJ:  cpu time      3.8440: real time      3.8458
     EDDAV:  cpu time     26.8837: real time     26.9017
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0893: real time     31.1242

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.1239839E+03  (-0.1699843E+03)
 number of electron     762.0000038 magnetization       0.0000000
 augmentation part      -11.8631311 magnetization       0.0241526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12157.45064019
  -exchange      EXHF   =      2060.24106019
  -V(xc)+E(xc)   XCENC  =      1532.67133562
  PAW double counting   =     64305.65847787   -63749.74001384
  entropy T*S    EENTRO =        -0.08888032
  eigenvalues    EBANDS =     -4605.74546528
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1022.13687499 eV

  energy without entropy =    -1022.04799468  energy(sigma->0) =    -1022.09243483
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2961
    SETDIJ:  cpu time      3.6885: real time      3.6902
     EDDAV:  cpu time     27.7837: real time     27.8014
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8314: real time     31.8676

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.1253152E+02  (-0.6888813E+02)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part       -9.6822759 magnetization       0.3216570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12164.89564353
  -exchange      EXHF   =      2075.37501084
  -V(xc)+E(xc)   XCENC  =      1535.74449798
  PAW double counting   =     64400.50204058   -63827.17579354
  entropy T*S    EENTRO =        -0.04420758
  eigenvalues    EBANDS =     -4621.42851006
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.60535435 eV

  energy without entropy =    -1009.56114676  energy(sigma->0) =    -1009.58325056
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2959
    SETDIJ:  cpu time      3.8131: real time      3.8150
     EDDAV:  cpu time     26.3819: real time     26.4009
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     30.4751: real time     30.5133

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.2975859E+02  (-0.2737135E+03)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part       -9.6822759 magnetization       0.3216570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -53701.79570703
  -Hartree energ DENC   =    -12123.40799644
  -exchange      EXHF   =      2065.64673515
  -V(xc)+E(xc)   XCENC  =      1536.66397848
  PAW double counting   =     64591.78251030   -64037.43407709
  entropy T*S    EENTRO =        -0.02729273
  eigenvalues    EBANDS =     -4664.90505358
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1039.36394494 eV

  energy without entropy =    -1039.33665221  energy(sigma->0) =    -1039.35029858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -67.3803       2 -72.4602       3 -74.2179       4 -73.4377       5 -73.2012
       6 -73.4041       7 -74.3389       8 -73.6165       9 -77.6567      10 -71.5709
      11 -72.9909      12 -74.6944      13 -74.0191      14 -72.6157      15 -73.2611
      16 -73.5044      17 -33.7224      18 -73.3620      19 -74.2816      20 -73.1607
      21 -73.7409      22 -74.7020      23 -73.1603      24 -73.5024      25 -72.2849
      26 -73.8679      27 -73.0385      28 -74.4273      29 -73.6393      30 -73.3255
      31 -74.0514      32 -73.6125      33 -61.7143      34 -65.5462      35 -60.5425
      36 -63.2235      37 -62.9803      38 -62.4096      39 -61.9242      40 -65.1165
      41 -61.8875      42 -60.8223      43 -60.4144      44 -59.8982      45 -62.7144
      46 -59.9601      47 -61.2914      48 -61.6184      49 -61.3275      50 -60.9281
      51 -62.0439      52 -62.1881      53 -60.3041      54 -60.7770      55 -60.2524
      56 -60.1865      57 -61.3118      58 -61.4658      59 -60.8032      60 -61.0688
      61 -61.2456      62 -61.6656      63 -61.3125      64 -61.2621      65 -60.0651
      66 -62.4047      67 -60.6647      68 -61.4103      69 -61.0436      70 -63.1056
      71 -61.5436      72 -63.0164      73 -62.2137      74 -60.8036      75 -63.6973
      76 -61.0047      77 -59.5980      78 -60.9120      79 -60.4385      80 -62.8008
      81 -60.5749      82 -62.2570      83 -60.7399      84 -62.8935      85 -62.2281
      86 -60.3878      87 -60.7685      88 -61.2936      89 -65.1409      90 -61.4940
      91 -62.3004      92 -60.7886      93 -61.4795      94 -61.9002      95 -60.6177



 E-fermi :   7.2276     XC(G=0):  -9.3124     alpha+bet :-16.8580

 Fermi energy:         7.4099966194

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.9388      1.00000
      2     -31.7224      1.00000
      3     -31.3087      1.00000
      4     -31.2105      1.00000
      5     -31.1100      1.00000
      6     -31.0533      1.00000
      7     -30.9901      1.00000
      8     -30.8937      1.00000
      9     -30.8008      1.00000
     10     -30.7310      1.00000
     11     -30.7020      1.00000
     12     -30.6646      1.00000
     13     -30.5112      1.00000
     14     -30.3577      1.00000
     15     -30.3319      1.00000
     16     -30.2968      1.00000
     17     -30.2061      1.00000
     18     -30.1972      1.00000
     19     -30.1890      1.00000
     20     -30.1048      1.00000
     21     -30.0609      1.00000
     22     -30.0156      1.00000
     23     -29.9793      1.00000
     24     -29.9408      1.00000
     25     -29.8457      1.00000
     26     -29.8358      1.00000
     27     -29.8008      1.00000
     28     -29.6401      1.00000
     29     -29.4117      1.00000
     30     -29.3331      1.00000
     31     -26.3836      1.00000
     32     -20.3960      1.00000
     33     -18.4696      1.00000
     34     -18.2048      1.00000
     35     -17.8002      1.00000
     36     -17.3624      1.00000
     37     -17.3568      1.00000
     38     -17.0722      1.00000
     39     -16.9587      1.00000
     40     -16.8442      1.00000
     41     -16.8064      1.00000
     42     -16.6651      1.00000
     43     -16.6053      1.00000
     44     -16.4768      1.00000
     45     -16.4368      1.00000
     46     -16.3046      1.00000
     47     -16.1374      1.00000
     48     -16.0982      1.00000
     49     -15.9591      1.00000
     50     -15.9213      1.00000
     51     -15.9126      1.00000
     52     -15.8300      1.00000
     53     -15.7602      1.00000
     54     -15.7092      1.00000
     55     -15.6661      1.00000
     56     -15.6195      1.00000
     57     -15.5085      1.00000
     58     -15.3783      1.00000
     59     -15.3108      1.00000
     60     -15.2913      1.00000
     61     -15.2170      1.00000
     62     -15.1977      1.00000
     63     -15.1050      1.00000
     64     -15.0763      1.00000
     65     -15.0095      1.00000
     66     -14.9744      1.00000
     67     -14.9313      1.00000
     68     -14.8414      1.00000
     69     -14.7899      1.00000
     70     -14.6921      1.00000
     71     -14.6763      1.00000
     72     -14.5673      1.00000
     73     -14.4325      1.00000
     74     -14.4077      1.00000
     75     -14.2860      1.00000
     76     -14.2707      1.00000
     77     -14.1902      1.00000
     78     -14.1186      1.00000
     79     -14.0533      1.00000
     80     -13.9308      1.00000
     81     -13.8972      1.00000
     82     -13.8250      1.00000
     83     -13.6771      1.00000
     84     -13.5824      1.00000
     85     -13.5436      1.00000
     86     -13.4532      1.00000
     87     -13.4010      1.00000
     88     -13.3414      1.00000
     89     -13.2586      1.00000
     90     -13.0928      1.00000
     91     -13.0709      1.00000
     92     -12.9686      1.00000
     93     -12.9377      1.00000
     94     -12.8636      1.00000
     95     -12.8019      1.00000
     96     -12.6901      1.00000
     97     -12.6589      1.00000
     98     -12.5535      1.00000
     99     -12.5135      1.00000
    100     -12.4762      1.00000
    101     -12.4293      1.00000
    102     -12.3502      1.00000
    103     -12.3196      1.00000
    104     -12.2720      1.00000
    105     -12.2659      1.00000
    106     -12.2464      1.00000
    107     -12.1684      1.00000
    108     -12.1049      1.00000
    109     -12.0587      1.00000
    110     -12.0169      1.00000
    111     -11.9713      1.00000
    112     -11.9614      1.00000
    113     -11.9411      1.00000
    114     -11.8889      1.00000
    115     -11.8592      1.00000
    116     -11.7979      1.00000
    117     -11.7356      1.00000
    118     -11.7048      1.00000
    119     -11.6882      1.00000
    120     -11.6603      1.00000
    121     -11.6364      1.00000
    122     -11.6113      1.00000
    123     -11.5888      1.00000
    124     -11.5705      1.00000
    125     -11.5378      1.00000
    126     -11.4716      1.00000
    127     -11.4570      1.00000
    128     -11.4228      1.00000
    129     -11.3932      1.00000
    130     -11.3165      1.00000
    131     -11.2625      1.00000
    132     -11.2190      1.00000
    133     -11.1499      1.00000
    134     -11.1331      1.00000
    135     -11.0326      1.00000
    136     -10.9582      1.00000
    137     -10.8583      1.00000
    138     -10.7873      1.00000
    139     -10.7136      1.00000
    140     -10.5257      1.00000
    141     -10.4572      1.00000
    142     -10.3542      1.00000
    143     -10.2911      1.00000
    144     -10.2352      1.00000
    145     -10.1473      1.00000
    146     -10.1152      1.00000
    147     -10.0830      1.00000
    148     -10.0136      1.00000
    149      -9.9426      1.00000
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    152      -9.7401      1.00000
    153      -9.6885      1.00000
    154      -9.6404      1.00000
    155      -9.6249      1.00000
    156      -9.6052      1.00000
    157      -9.5462      1.00000
    158      -9.4314      1.00000
    159      -9.3671      1.00000
    160      -9.3299      1.00000
    161      -9.3049      1.00000
    162      -9.2794      1.00000
    163      -9.2534      1.00000
    164      -9.1770      1.00000
    165      -9.1054      1.00000
    166      -9.0749      1.00000
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    178      -8.3844      1.00000
    179      -8.2314      1.00000
    180      -8.2142      1.00000
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    182      -7.9528      1.00000
    183      -7.9244      1.00000
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    270       2.4050      1.00000
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    274       2.5155      1.00000
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    276       2.5579      1.00000
    277       2.6036      1.00000
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    279       2.6219      1.00000
    280       2.6504      1.00000
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    289       2.9224      1.00000
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    292       3.0174      1.00000
    293       3.0419      1.00000
    294       3.0745      1.00000
    295       3.0987      1.00000
    296       3.1209      1.00000
    297       3.1283      1.00000
    298       3.1618      1.00000
    299       3.1933      1.00000
    300       3.2119      1.00000
    301       3.2323      1.00000
    302       3.2528      1.00000
    303       3.2878      1.00000
    304       3.3204      1.00000
    305       3.3488      1.00000
    306       3.3726      1.00000
    307       3.3972      1.00000
    308       3.4308      1.00000
    309       3.4664      1.00000
    310       3.4924      1.00000
    311       3.5196      1.00000
    312       3.5456      1.00000
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    314       3.6041      1.00000
    315       3.6225      1.00000
    316       3.6618      1.00000
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    318       3.7110      1.00000
    319       3.7530      1.00000
    320       3.7709      1.00000
    321       3.7763      1.00000
    322       3.8233      1.00000
    323       3.8434      1.00000
    324       3.8690      1.00000
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    326       3.9109      1.00000
    327       3.9414      1.00000
    328       3.9685      1.00000
    329       3.9791      1.00000
    330       4.0129      1.00000
    331       4.0417      1.00000
    332       4.1144      1.00000
    333       4.1281      1.00000
    334       4.1604      1.00000
    335       4.2017      1.00000
    336       4.2270      1.00000
    337       4.2579      1.00000
    338       4.2725      1.00000
    339       4.3008      1.00000
    340       4.3187      1.00000
    341       4.3424      1.00000
    342       4.3589      1.00000
    343       4.4242      1.00000
    344       4.4730      1.00000
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    354       4.7889      1.00000
    355       4.8451      1.00000
    356       4.8736      1.00000
    357       4.9110      1.00000
    358       4.9355      1.00000
    359       4.9623      1.00000
    360       5.0538      1.00000
    361       5.0708      1.00000
    362       5.1445      1.00000
    363       5.1895      1.00000
    364       5.2577      1.00000
    365       5.3232      1.00000
    366       5.3377      1.00000
    367       5.4167      1.00000
    368       5.5654      1.00000
    369       5.6290      1.00000
    370       5.7527      1.00000
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    372       6.1134      1.00000
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    380       7.2022      1.00000
    381       7.2941      0.99948
    382       7.5259      0.00052
    383       7.7823      0.00000
    384       7.8479      0.00000
    385       7.8748      0.00000
    386       7.9116      0.00000
    387       7.9566      0.00000
    388       7.9824      0.00000
    389       8.0175      0.00000
    390       8.0345      0.00000
    391       8.0928      0.00000
    392       8.1010      0.00000
    393       8.1558      0.00000
    394       8.1613      0.00000
    395       8.1796      0.00000
    396       8.1962      0.00000
    397       8.2101      0.00000
    398       8.2239      0.00000
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    400       8.2643      0.00000
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    413       8.5147      0.00000
    414       8.5270      0.00000
    415       8.5499      0.00000
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    418       8.6019      0.00000
    419       8.6508      0.00000
    420       8.6866      0.00000
    421       8.6938      0.00000
    422       8.7178      0.00000
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    424       8.7547      0.00000
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    450       9.2646      0.00000
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    452       9.3392      0.00000
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    454       9.4672      0.00000
    455       9.5505      0.00000
    456       9.7023      0.00000
    457      10.1446      0.00000
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    459      11.4394      0.00000
    460      12.9725      0.00000
    461      13.5501      0.00000
    462      14.4362      0.00000
    463      16.6365      0.00000
    464      17.6935      0.00000
 Fermi energy:         7.2276241400

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -33.9056      1.00000
      2     -31.7366      1.00000
      3     -31.3177      1.00000
      4     -31.2158      1.00000
      5     -31.1101      1.00000
      6     -31.0552      1.00000
      7     -30.9912      1.00000
      8     -30.8772      1.00000
      9     -30.8011      1.00000
     10     -30.7326      1.00000
     11     -30.7085      1.00000
     12     -30.6666      1.00000
     13     -30.5071      1.00000
     14     -30.3586      1.00000
     15     -30.3311      1.00000
     16     -30.2990      1.00000
     17     -30.2059      1.00000
     18     -30.2021      1.00000
     19     -30.1863      1.00000
     20     -30.1059      1.00000
     21     -30.0608      1.00000
     22     -30.0152      1.00000
     23     -29.9777      1.00000
     24     -29.9400      1.00000
     25     -29.8429      1.00000
     26     -29.8327      1.00000
     27     -29.8012      1.00000
     28     -29.6504      1.00000
     29     -29.4106      1.00000
     30     -29.3371      1.00000
     31     -26.3383      1.00000
     32     -20.3972      1.00000
     33     -18.4671      1.00000
     34     -18.2031      1.00000
     35     -17.8049      1.00000
     36     -17.3667      1.00000
     37     -17.3523      1.00000
     38     -17.0829      1.00000
     39     -16.9613      1.00000
     40     -16.8409      1.00000
     41     -16.8063      1.00000
     42     -16.6591      1.00000
     43     -16.6092      1.00000
     44     -16.4608      1.00000
     45     -16.4160      1.00000
     46     -16.3003      1.00000
     47     -16.1342      1.00000
     48     -16.1073      1.00000
     49     -15.9634      1.00000
     50     -15.9336      1.00000
     51     -15.9184      1.00000
     52     -15.8248      1.00000
     53     -15.7663      1.00000
     54     -15.7195      1.00000
     55     -15.6698      1.00000
     56     -15.6255      1.00000
     57     -15.5071      1.00000
     58     -15.3795      1.00000
     59     -15.3117      1.00000
     60     -15.2992      1.00000
     61     -15.2171      1.00000
     62     -15.1999      1.00000
     63     -15.1096      1.00000
     64     -15.0846      1.00000
     65     -15.0193      1.00000
     66     -14.9841      1.00000
     67     -14.9384      1.00000
     68     -14.8449      1.00000
     69     -14.7984      1.00000
     70     -14.6968      1.00000
     71     -14.6792      1.00000
     72     -14.5702      1.00000
     73     -14.4402      1.00000
     74     -14.4127      1.00000
     75     -14.3015      1.00000
     76     -14.2716      1.00000
     77     -14.2109      1.00000
     78     -14.1367      1.00000
     79     -14.0673      1.00000
     80     -13.9581      1.00000
     81     -13.9036      1.00000
     82     -13.8271      1.00000
     83     -13.6876      1.00000
     84     -13.5971      1.00000
     85     -13.5533      1.00000
     86     -13.4634      1.00000
     87     -13.4301      1.00000
     88     -13.3609      1.00000
     89     -13.2792      1.00000
     90     -13.1123      1.00000
     91     -13.0879      1.00000
     92     -12.9930      1.00000
     93     -12.9544      1.00000
     94     -12.8773      1.00000
     95     -12.8119      1.00000
     96     -12.7056      1.00000
     97     -12.6665      1.00000
     98     -12.5596      1.00000
     99     -12.5234      1.00000
    100     -12.4875      1.00000
    101     -12.4441      1.00000
    102     -12.3556      1.00000
    103     -12.3217      1.00000
    104     -12.2794      1.00000
    105     -12.2722      1.00000
    106     -12.2503      1.00000
    107     -12.1746      1.00000
    108     -12.1128      1.00000
    109     -12.0677      1.00000
    110     -12.0220      1.00000
    111     -11.9714      1.00000
    112     -11.9617      1.00000
    113     -11.9389      1.00000
    114     -11.8938      1.00000
    115     -11.8624      1.00000
    116     -11.8015      1.00000
    117     -11.7422      1.00000
    118     -11.7055      1.00000
    119     -11.6912      1.00000
    120     -11.6637      1.00000
    121     -11.6404      1.00000
    122     -11.6177      1.00000
    123     -11.5947      1.00000
    124     -11.5727      1.00000
    125     -11.5400      1.00000
    126     -11.4755      1.00000
    127     -11.4577      1.00000
    128     -11.4242      1.00000
    129     -11.3951      1.00000
    130     -11.3215      1.00000
    131     -11.2662      1.00000
    132     -11.2246      1.00000
    133     -11.1568      1.00000
    134     -11.1378      1.00000
    135     -11.0387      1.00000
    136     -10.9610      1.00000
    137     -10.8608      1.00000
    138     -10.7916      1.00000
    139     -10.7139      1.00000
    140     -10.5355      1.00000
    141     -10.4680      1.00000
    142     -10.3644      1.00000
    143     -10.2937      1.00000
    144     -10.2344      1.00000
    145     -10.1545      1.00000
    146     -10.1201      1.00000
    147     -10.0849      1.00000
    148     -10.0190      1.00000
    149      -9.9449      1.00000
    150      -9.8224      1.00000
    151      -9.8180      1.00000
    152      -9.7474      1.00000
    153      -9.6970      1.00000
    154      -9.6549      1.00000
    155      -9.6447      1.00000
    156      -9.6193      1.00000
    157      -9.5571      1.00000
    158      -9.4430      1.00000
    159      -9.3897      1.00000
    160      -9.3358      1.00000
    161      -9.3098      1.00000
    162      -9.2832      1.00000
    163      -9.2596      1.00000
    164      -9.1938      1.00000
    165      -9.1092      1.00000
    166      -9.0783      1.00000
    167      -9.0396      1.00000
    168      -9.0237      1.00000
    169      -8.9823      1.00000
    170      -8.9552      1.00000
    171      -8.8627      1.00000
    172      -8.7759      1.00000
    173      -8.7241      1.00000
    174      -8.6294      1.00000
    175      -8.5914      1.00000
    176      -8.5288      1.00000
    177      -8.4650      1.00000
    178      -8.3864      1.00000
    179      -8.2404      1.00000
    180      -8.2193      1.00000
    181      -8.1064      1.00000
    182      -7.9428      1.00000
    183      -7.9131      1.00000
    184      -7.7148      1.00000
    185      -7.6578      1.00000
    186      -7.2724      1.00000
    187      -7.1686      1.00000
    188      -7.0803      1.00000
    189      -1.6632      1.00000
    190      -1.6128      1.00000
    191      -0.8790      1.00000
    192      -0.7518      1.00000
    193      -0.4721      1.00000
    194      -0.4123      1.00000
    195      -0.3057      1.00000
    196      -0.2377      1.00000
    197      -0.1817      1.00000
    198      -0.1212      1.00000
    199      -0.0654      1.00000
    200      -0.0379      1.00000
    201       0.0688      1.00000
    202       0.1436      1.00000
    203       0.1795      1.00000
    204       0.2344      1.00000
    205       0.2562      1.00000
    206       0.3887      1.00000
    207       0.4413      1.00000
    208       0.4734      1.00000
    209       0.5341      1.00000
    210       0.6206      1.00000
    211       0.6716      1.00000
    212       0.6789      1.00000
    213       0.7245      1.00000
    214       0.7517      1.00000
    215       0.8360      1.00000
    216       0.8552      1.00000
    217       0.8912      1.00000
    218       0.9238      1.00000
    219       0.9762      1.00000
    220       1.0011      1.00000
    221       1.0191      1.00000
    222       1.0517      1.00000
    223       1.0732      1.00000
    224       1.0866      1.00000
    225       1.1343      1.00000
    226       1.1669      1.00000
    227       1.2233      1.00000
    228       1.2326      1.00000
    229       1.2401      1.00000
    230       1.2852      1.00000
    231       1.3083      1.00000
    232       1.3483      1.00000
    233       1.3654      1.00000
    234       1.3883      1.00000
    235       1.4300      1.00000
    236       1.4782      1.00000
    237       1.4997      1.00000
    238       1.5020      1.00000
    239       1.5436      1.00000
    240       1.5836      1.00000
    241       1.6006      1.00000
    242       1.6262      1.00000
    243       1.6650      1.00000
    244       1.6836      1.00000
    245       1.6956      1.00000
    246       1.7335      1.00000
    247       1.7444      1.00000
    248       1.7782      1.00000
    249       1.7899      1.00000
    250       1.8310      1.00000
    251       1.8562      1.00000
    252       1.8738      1.00000
    253       1.9204      1.00000
    254       1.9506      1.00000
    255       1.9757      1.00000
    256       2.0029      1.00000
    257       2.0233      1.00000
    258       2.0484      1.00000
    259       2.0660      1.00000
    260       2.0944      1.00000
    261       2.1060      1.00000
    262       2.1273      1.00000
    263       2.1850      1.00000
    264       2.2088      1.00000
    265       2.2359      1.00000
    266       2.2907      1.00000
    267       2.3416      1.00000
    268       2.3730      1.00000
    269       2.3785      1.00000
    270       2.3881      1.00000
    271       2.4296      1.00000
    272       2.4500      1.00000
    273       2.4897      1.00000
    274       2.5073      1.00000
    275       2.5385      1.00000
    276       2.5540      1.00000
    277       2.5816      1.00000
    278       2.6010      1.00000
    279       2.6112      1.00000
    280       2.6445      1.00000
    281       2.7048      1.00000
    282       2.7139      1.00000
    283       2.7292      1.00000
    284       2.7674      1.00000
    285       2.7905      1.00000
    286       2.8147      1.00000
    287       2.8596      1.00000
    288       2.8775      1.00000
    289       2.9059      1.00000
    290       2.9385      1.00000
    291       2.9839      1.00000
    292       3.0033      1.00000
    293       3.0287      1.00000
    294       3.0657      1.00000
    295       3.0807      1.00000
    296       3.1008      1.00000
    297       3.1105      1.00000
    298       3.1417      1.00000
    299       3.1699      1.00000
    300       3.1806      1.00000
    301       3.2211      1.00000
    302       3.2383      1.00000
    303       3.2730      1.00000
    304       3.2946      1.00000
    305       3.3258      1.00000
    306       3.3459      1.00000
    307       3.3646      1.00000
    308       3.4126      1.00000
    309       3.4237      1.00000
    310       3.4798      1.00000
    311       3.5075      1.00000
    312       3.5125      1.00000
    313       3.5316      1.00000
    314       3.5654      1.00000
    315       3.5993      1.00000
    316       3.6061      1.00000
    317       3.6395      1.00000
    318       3.6657      1.00000
    319       3.7125      1.00000
    320       3.7431      1.00000
    321       3.7527      1.00000
    322       3.8084      1.00000
    323       3.8268      1.00000
    324       3.8397      1.00000
    325       3.8586      1.00000
    326       3.8715      1.00000
    327       3.8969      1.00000
    328       3.9232      1.00000
    329       3.9339      1.00000
    330       4.0016      1.00000
    331       4.0254      1.00000
    332       4.0318      1.00000
    333       4.0797      1.00000
    334       4.1176      1.00000
    335       4.1443      1.00000
    336       4.1479      1.00000
    337       4.1764      1.00000
    338       4.2363      1.00000
    339       4.2413      1.00000
    340       4.2856      1.00000
    341       4.2950      1.00000
    342       4.3272      1.00000
    343       4.3515      1.00000
    344       4.3930      1.00000
    345       4.4145      1.00000
    346       4.4559      1.00000
    347       4.4930      1.00000
    348       4.5045      1.00000
    349       4.5739      1.00000
    350       4.5994      1.00000
    351       4.6626      1.00000
    352       4.6985      1.00000
    353       4.7219      1.00000
    354       4.7395      1.00000
    355       4.7844      1.00000
    356       4.8601      1.00000
    357       4.8821      1.00000
    358       4.8934      1.00000
    359       4.9579      1.00000
    360       4.9651      1.00000
    361       5.0191      1.00000
    362       5.0688      1.00000
    363       5.0888      1.00000
    364       5.1664      1.00000
    365       5.2466      1.00000
    366       5.2903      1.00000
    367       5.3720      1.00000
    368       5.3932      1.00000
    369       5.4533      1.00000
    370       5.5063      1.00000
    371       5.7430      1.00000
    372       5.9717      1.00000
    373       6.1559      1.00000
    374       6.2721      1.00000
    375       6.5498      1.00000
    376       6.6752      1.00000
    377       6.8296      1.00000
    378       6.9385      1.00000
    379       6.9521      1.00000
    380       7.1074      0.99967
    381       7.2177      0.61076
    382       7.2375      0.38958
    383       7.6702      0.00000
    384       7.8097      0.00000
    385       7.8724      0.00000
    386       7.9117      0.00000
    387       7.9497      0.00000
    388       7.9935      0.00000
    389       8.0344      0.00000
    390       8.0765      0.00000
    391       8.0924      0.00000
    392       8.1250      0.00000
    393       8.1478      0.00000
    394       8.1514      0.00000
    395       8.1786      0.00000
    396       8.2220      0.00000
    397       8.2452      0.00000
    398       8.2603      0.00000
    399       8.2769      0.00000
    400       8.2993      0.00000
    401       8.3125      0.00000
    402       8.3412      0.00000
    403       8.3561      0.00000
    404       8.3876      0.00000
    405       8.4094      0.00000
    406       8.4276      0.00000
    407       8.4369      0.00000
    408       8.4411      0.00000
    409       8.4766      0.00000
    410       8.4864      0.00000
    411       8.5181      0.00000
    412       8.5259      0.00000
    413       8.5550      0.00000
    414       8.5789      0.00000
    415       8.5883      0.00000
    416       8.5979      0.00000
    417       8.6472      0.00000
    418       8.6807      0.00000
    419       8.6846      0.00000
    420       8.7028      0.00000
    421       8.7306      0.00000
    422       8.7358      0.00000
    423       8.7575      0.00000
    424       8.7684      0.00000
    425       8.7816      0.00000
    426       8.7928      0.00000
    427       8.8196      0.00000
    428       8.8323      0.00000
    429       8.8585      0.00000
    430       8.8660      0.00000
    431       8.8872      0.00000
    432       8.9198      0.00000
    433       8.9425      0.00000
    434       8.9475      0.00000
    435       8.9688      0.00000
    436       8.9811      0.00000
    437       8.9961      0.00000
    438       9.0016      0.00000
    439       9.0535      0.00000
    440       9.0591      0.00000
    441       9.0798      0.00000
    442       9.0892      0.00000
    443       9.0949      0.00000
    444       9.1142      0.00000
    445       9.1352      0.00000
    446       9.1460      0.00000
    447       9.1692      0.00000
    448       9.1850      0.00000
    449       9.2162      0.00000
    450       9.2669      0.00000
    451       9.2914      0.00000
    452       9.3162      0.00000
    453       9.3361      0.00000
    454       9.3675      0.00000
    455       9.4180      0.00000
    456       9.5648      0.00000
    457      10.1082      0.00000
    458      11.0953      0.00000
    459      11.5939      0.00000
    460      12.2867      0.00000
    461      12.7304      0.00000
    462      14.0509      0.00000
    463      14.5327      0.00000
    464      18.2864      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 20.852 -15.181  -0.019  -0.009  -0.024   0.016   0.015   0.021
-15.181   7.130   0.008   0.001   0.011  -0.007  -0.003  -0.009
 -0.019   0.008   9.610   0.000  -0.004  -5.061  -0.004  -0.001
 -0.009   0.001   0.000   9.575   0.003  -0.004  -5.045  -0.010
 -0.024   0.011  -0.004   0.003   9.617  -0.001  -0.010  -5.063
  0.016  -0.007  -5.061  -0.004  -0.001  14.253   0.007   0.004
  0.015  -0.003  -0.004  -5.045  -0.010   0.007  14.254   0.013
  0.021  -0.009  -0.001  -0.010  -5.063   0.004   0.013  14.250
 -0.001   0.001  -0.005   0.000  -0.006   0.004  -0.000   0.003
  0.003   0.000  -0.001  -0.005   0.000   0.003   0.004  -0.000
 -0.008   0.006   0.003  -0.002   0.004  -0.002   0.005  -0.003
  0.004  -0.000   0.000  -0.005  -0.001  -0.000   0.005   0.003
  0.001  -0.001   0.004  -0.000  -0.007  -0.004   0.000   0.006
  0.001  -0.002   0.011  -0.001   0.012  -0.009   0.000  -0.008
 -0.006  -0.001   0.003   0.011  -0.001  -0.007  -0.008   0.000
  0.016  -0.012  -0.006   0.005  -0.009   0.004  -0.010   0.007
 -0.010   0.000  -0.001   0.010   0.003   0.000  -0.010  -0.007
 -0.001   0.002  -0.009   0.000   0.015   0.008  -0.000  -0.012
  0.002   0.000   0.004   0.001  -0.001   0.004  -0.000  -0.003
 -0.008   0.003   0.006   0.014  -0.002  -0.004  -0.008  -0.002
 -0.002   0.001   0.001   0.003   0.009  -0.005  -0.005  -0.003
  0.004  -0.002   0.005  -0.002  -0.004   0.000  -0.011   0.003
 -0.004   0.002   0.009   0.001  -0.008  -0.003  -0.003  -0.002
  0.001  -0.000   0.003  -0.007   0.001   0.002   0.005  -0.003
  0.005  -0.002  -0.001  -0.002  -0.004   0.002   0.000   0.002
  0.002   0.000   0.004   0.001  -0.001   0.004  -0.000  -0.003
 -0.007   0.003   0.006   0.014  -0.002  -0.004  -0.008  -0.002
 -0.002   0.001   0.001   0.003   0.009  -0.005  -0.005  -0.003
  0.004  -0.002   0.005  -0.002  -0.004   0.001  -0.011   0.003
 -0.004   0.002   0.009   0.001  -0.008  -0.003  -0.003  -0.002
  0.001  -0.000   0.003  -0.007   0.001   0.002   0.005  -0.003
  0.005  -0.002  -0.001  -0.002  -0.004   0.002   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 20.968 -15.273  -0.019  -0.009  -0.024   0.017   0.015   0.021
-15.273   7.203   0.008   0.001   0.011  -0.007  -0.003  -0.009
 -0.019   0.008   9.664   0.001   0.005  -5.121  -0.004  -0.005
 -0.009   0.001   0.001   9.695   0.007  -0.004  -5.138  -0.011
 -0.024   0.011   0.005   0.007   9.661  -0.005  -0.011  -5.119
  0.017  -0.007  -5.121  -0.004  -0.005  14.304   0.006   0.004
  0.015  -0.003  -0.004  -5.138  -0.011   0.006  14.307   0.012
  0.021  -0.009  -0.005  -0.011  -5.119   0.004   0.012  14.301
  0.003  -0.001  -0.005   0.000  -0.006   0.004  -0.001   0.004
  0.003   0.000  -0.000  -0.006   0.000   0.003   0.004  -0.001
  0.009  -0.004   0.003  -0.002   0.004  -0.002   0.005  -0.003
  0.006  -0.001   0.000  -0.005  -0.001  -0.001   0.004   0.003
 -0.002   0.000   0.004  -0.000  -0.007  -0.004   0.000   0.006
 -0.007   0.002   0.010  -0.001   0.012  -0.009   0.001  -0.008
 -0.006  -0.001   0.002   0.011  -0.001  -0.007  -0.008   0.001
 -0.017   0.008  -0.005   0.006  -0.009   0.004  -0.010   0.007
 -0.014   0.002  -0.001   0.010   0.003   0.001  -0.009  -0.007
  0.003  -0.000  -0.008   0.000   0.015   0.008  -0.000  -0.012
  0.002   0.000   0.007   0.002   0.004   0.000  -0.001  -0.002
 -0.006   0.003   0.005  -0.004   0.003  -0.003   0.002  -0.004
 -0.001   0.001   0.007  -0.005  -0.005   0.001  -0.002   0.002
  0.005  -0.002  -0.003  -0.012  -0.002   0.004   0.005   0.001
 -0.004   0.002  -0.005   0.002   0.013   0.002  -0.002  -0.002
  0.002  -0.000   0.001   0.006  -0.001   0.003  -0.002  -0.001
  0.005  -0.002  -0.002  -0.002  -0.006   0.001   0.001   0.001
  0.002   0.000   0.007   0.002   0.004   0.000  -0.001  -0.002
 -0.006   0.003   0.005  -0.004   0.003  -0.003   0.002  -0.004
 -0.001   0.001   0.007  -0.005  -0.005   0.001  -0.002   0.002
  0.005  -0.002  -0.003  -0.012  -0.002   0.004   0.004   0.001
 -0.004   0.002  -0.005   0.002   0.013   0.002  -0.002  -0.002
  0.002  -0.000   0.001   0.006  -0.001   0.003  -0.002  -0.001
  0.005  -0.002  -0.002  -0.002  -0.006   0.001   0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.977  -0.002  -0.011  -0.006  -0.004   0.001   0.002   0.000   0.003   0.003   0.001   0.000  -0.001   0.001  -0.001  -0.001
 -0.002   1.102  -0.051  -0.035  -0.037   0.003   0.009   0.012   0.018   0.011  -0.019   0.089  -0.003   0.005   0.004  -0.005
 -0.011  -0.051   2.062  -0.000   0.001   0.027   0.004   0.001  -0.034  -0.021   0.001  -0.029   0.004  -0.005  -0.004   0.000
 -0.006  -0.035  -0.000   2.055   0.002   0.001   0.032  -0.008  -0.029  -0.009   0.021  -0.029   0.002  -0.004  -0.001   0.003
 -0.004  -0.037   0.001   0.002   2.067   0.002  -0.007   0.027  -0.010  -0.027  -0.009  -0.015   0.023  -0.001  -0.003  -0.002
  0.001   0.003   0.027   0.001   0.002   0.009   0.000   0.000   0.013   0.010   0.001   0.009  -0.001   0.003   0.003   0.000
  0.002   0.009   0.004   0.032  -0.007   0.000   0.009   0.001   0.008   0.002  -0.002   0.012  -0.001   0.002   0.000  -0.001
  0.000   0.012   0.001  -0.008   0.027   0.000   0.001   0.010   0.002   0.010  -0.000   0.009  -0.003   0.000   0.003  -0.000
  0.003   0.018  -0.034  -0.029  -0.010   0.013   0.008   0.002   0.619   0.083  -0.007  -0.007  -0.043   0.160   0.021  -0.002
  0.003   0.011  -0.021  -0.009  -0.027   0.010   0.002   0.010   0.083   0.613   0.031   0.012  -0.015   0.021   0.158   0.008
  0.001  -0.019   0.001   0.021  -0.009   0.001  -0.002  -0.000  -0.007   0.031   0.201  -0.008   0.001  -0.002   0.008   0.050
  0.000   0.089  -0.029  -0.029  -0.015   0.009   0.012   0.009  -0.007   0.012  -0.008   0.600  -0.008  -0.001   0.004  -0.002
 -0.001  -0.003   0.004   0.002   0.023  -0.001  -0.001  -0.003  -0.043  -0.015   0.001  -0.008   0.208  -0.011  -0.004   0.000
  0.001   0.005  -0.005  -0.004  -0.001   0.003   0.002   0.000   0.160   0.021  -0.002  -0.001  -0.011   0.042   0.006  -0.001
 -0.001   0.004  -0.004  -0.001  -0.003   0.003   0.000   0.003   0.021   0.158   0.008   0.004  -0.004   0.006   0.042   0.002
 -0.001  -0.005   0.000   0.003  -0.002   0.000  -0.001  -0.000  -0.002   0.008   0.050  -0.002   0.000  -0.001   0.002   0.013
 -0.001   0.021  -0.003  -0.004  -0.002   0.002   0.003   0.002  -0.001   0.003  -0.002   0.155  -0.002   0.000   0.001  -0.001
 -0.000   0.001  -0.001  -0.000   0.004  -0.000  -0.000  -0.001  -0.011  -0.004   0.000  -0.002   0.052  -0.003  -0.001   0.000
  0.049  -0.194   0.579   0.081  -0.027  -0.122   0.008   0.011  -0.197  -0.175  -0.003  -0.240  -0.069  -0.050  -0.052  -0.002
  0.069  -0.728   0.211   0.101  -0.006  -0.055  -0.009  -0.011  -0.558  -0.730  -0.059  -0.169   0.049  -0.166  -0.228  -0.024
  0.021  -0.230   0.287  -0.039   0.059  -0.082  -0.026   0.003  -0.177  -0.018  -0.035  -0.323   0.047  -0.050  -0.008  -0.012
 -0.042   0.558   0.023  -0.700  -0.110  -0.007   0.151   0.038   0.333   0.109  -0.147   0.288  -0.032   0.088   0.031  -0.037
  0.052  -0.285   0.067   0.031   0.280  -0.001  -0.018  -0.087  -0.099  -0.325  -0.228   0.006   0.036  -0.022  -0.088  -0.057
  0.013   0.025   0.130   0.025  -0.014   0.010   0.003   0.000   0.058  -0.029  -0.003   0.090  -0.189   0.018  -0.002   0.001
 -0.098   0.525  -0.153  -0.113  -0.464   0.035   0.028   0.128  -0.019   0.386  -0.056   0.210  -0.210  -0.010   0.102  -0.019
 -0.047   0.214  -0.627  -0.081   0.035   0.134  -0.009  -0.013   0.210   0.189   0.004   0.257   0.074   0.054   0.056   0.002
 -0.070   0.777  -0.229  -0.103   0.012   0.060   0.009   0.009   0.587   0.771   0.063   0.186  -0.050   0.175   0.242   0.026
 -0.019   0.251  -0.318   0.034  -0.059   0.089   0.028  -0.003   0.189   0.020   0.038   0.342  -0.051   0.054   0.009   0.013
  0.041  -0.593  -0.028   0.762   0.121   0.008  -0.166  -0.042  -0.358  -0.121   0.157  -0.307   0.036  -0.094  -0.034   0.040
 -0.052   0.303  -0.069  -0.036  -0.311   0.001   0.020   0.095   0.109   0.347   0.245  -0.007  -0.041   0.024   0.093   0.061
 -0.012  -0.027  -0.132  -0.025   0.015  -0.011  -0.003  -0.000  -0.060   0.032   0.003  -0.096   0.201  -0.018   0.002  -0.001
  0.098  -0.558   0.164   0.123   0.510  -0.037  -0.031  -0.139   0.017  -0.414   0.059  -0.222   0.227   0.010  -0.109   0.021
 total augmentation occupancy for first ion, spin component:           2
  0.007   0.014  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.000   0.001
  0.014  -0.004  -0.001   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.002   0.003  -0.002   0.000  -0.000   0.002
 -0.000  -0.001  -0.000  -0.001  -0.000  -0.005  -0.001   0.000   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000
  0.000   0.001  -0.001  -0.000  -0.000  -0.000  -0.006  -0.001   0.000   0.000   0.001   0.002   0.001   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.001  -0.002  -0.002  -0.003   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.005  -0.000  -0.002  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.001  -0.006  -0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.001  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000
 -0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.004  -0.001  -0.000  -0.000  -0.000  -0.001  -0.000
  0.002   0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001
  0.001   0.003  -0.001   0.002   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.003   0.000   0.000  -0.000   0.000
 -0.000  -0.002  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.001   0.002  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000   0.000   0.000
 -0.003   0.032  -0.031  -0.006  -0.008  -0.003   0.001   0.002  -0.004   0.021   0.000   0.008   0.000  -0.001   0.003  -0.002
 -0.015   0.026   0.004   0.031  -0.014  -0.002   0.003   0.001   0.015  -0.002   0.008   0.007  -0.002  -0.003  -0.003   0.001
 -0.002   0.009   0.017   0.017   0.028   0.000  -0.001   0.002  -0.001  -0.006  -0.008  -0.001  -0.005   0.000  -0.002  -0.002
 -0.017  -0.002   0.010   0.023   0.003   0.001   0.001  -0.002  -0.006  -0.013  -0.008  -0.013   0.005  -0.002  -0.002  -0.001
  0.001  -0.012   0.044   0.012   0.024   0.002   0.001  -0.001   0.010  -0.004   0.001  -0.002  -0.001   0.002  -0.002   0.002
 -0.007   0.016  -0.007  -0.044  -0.027   0.000  -0.001   0.001   0.003   0.013   0.004   0.003   0.001   0.000   0.004   0.000
  0.012   0.030  -0.003   0.001  -0.006  -0.002  -0.000  -0.001   0.009  -0.001   0.005   0.002   0.002   0.002  -0.001   0.000
  0.003  -0.033   0.031   0.007   0.008   0.003  -0.001  -0.002   0.005  -0.020   0.000  -0.007   0.001   0.002  -0.003   0.002
  0.015  -0.027  -0.004  -0.030   0.013   0.002  -0.003  -0.000  -0.016   0.003  -0.009  -0.006   0.002   0.004   0.003  -0.001
  0.003  -0.009  -0.016  -0.017  -0.028  -0.000   0.001  -0.002   0.000   0.006   0.008   0.001   0.005  -0.000   0.002   0.002
  0.016   0.002  -0.010  -0.023  -0.003  -0.002  -0.001   0.002   0.005   0.012   0.008   0.012  -0.005   0.002   0.001   0.001
 -0.001   0.011  -0.044  -0.012  -0.025  -0.002  -0.001   0.001  -0.010   0.004  -0.001   0.002   0.001  -0.002   0.002  -0.002
  0.007  -0.018   0.007   0.045   0.028  -0.000   0.001  -0.001  -0.003  -0.014  -0.004  -0.005  -0.001  -0.000  -0.004   0.000
 -0.012  -0.031   0.002  -0.001   0.005   0.002  -0.000   0.001  -0.010   0.002  -0.005  -0.003  -0.002  -0.002   0.001   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -36.55     20.90
 species Ce NT=   1 L=   0     0.989    -0.087
 species Ce NT=   1 L=   1     0.969     0.008
 species Ce NT=   1 L=   2     0.725    -0.771
 species Ce NT=   1 L=   3     0.971     0.975
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.078   5.797   0.663   0.613   9.152
    2        2.050   5.846   1.158   1.034  10.087
    3        2.047   5.840   1.032   0.898   9.816
    4        2.037   5.844   1.042   0.960   9.883
    5        2.040   5.830   1.003   0.948   9.821
    6        2.036   5.837   0.996   0.979   9.849
    7        2.082   5.808   0.878   0.876   9.645
    8        2.041   5.833   1.071   1.138  10.083
    9        2.513   5.822   0.904   9.946  19.185
   10        2.113   5.821   1.806   1.446  11.185
   11        2.047   5.851   1.089   0.994   9.982
   12        2.032   5.822   0.932   1.091   9.877
   13        2.029   5.832   1.003   0.889   9.754
   14        2.042   5.830   1.059   0.987   9.918
   15        2.042   5.835   1.087   0.954   9.918
   16        2.041   5.817   1.084   1.053   9.995
   17        1.932   2.794   0.289   0.357   5.372
   18        2.039   5.836   1.055   1.019   9.949
   19        2.031   5.837   1.012   0.997   9.878
   20        2.060   5.797   1.284   1.131  10.272
   21        2.056   5.788   1.247   1.203  10.294
   22        2.110   5.836   0.991   1.217  10.154
   23        2.042   5.846   1.073   1.010   9.970
   24        2.026   5.837   0.933   0.950   9.747
   25        2.307   5.724   0.827   0.588   9.446
   26        2.041   5.834   1.136   1.025  10.036
   27        2.081   5.791   1.765   1.419  11.057
   28        2.027   5.829   0.936   0.857   9.649
   29        2.029   5.842   0.972   0.950   9.792
   30        2.030   5.835   0.981   0.941   9.786
   31        2.031   5.845   1.028   0.911   9.815
   32        2.040   5.839   1.107   1.038  10.024
   33        1.594   3.458   0.000   0.000   5.052
   34        1.636   2.700   0.000   0.000   4.336
   35        1.574   3.362   0.000   0.000   4.935
   36        1.619   3.648   0.000   0.000   5.267
   37        1.594   3.579   0.000   0.000   5.173
   38        1.590   3.273   0.000   0.000   4.864
   39        1.586   3.439   0.000   0.000   5.025
   40        1.639   3.698   0.000   0.000   5.337
   41        1.583   3.516   0.000   0.000   5.100
   42        1.582   3.444   0.000   0.000   5.026
   43        1.573   3.351   0.000   0.000   4.924
   44        1.574   2.884   0.000   0.000   4.458
   45        1.599   3.406   0.000   0.000   5.005
   46        1.567   3.482   0.000   0.000   5.049
   47        1.577   3.462   0.000   0.000   5.039
   48        1.585   3.490   0.000   0.000   5.075
   49        1.576   3.440   0.000   0.000   5.016
   50        1.577   3.454   0.000   0.000   5.031
   51        1.593   3.613   0.000   0.000   5.206
   52        1.593   3.522   0.000   0.000   5.115
   53        1.573   3.386   0.000   0.000   4.959
   54        1.588   3.484   0.000   0.000   5.072
   55        1.577   3.367   0.000   0.000   4.945
   56        1.569   3.394   0.000   0.000   4.963
   57        1.585   3.483   0.000   0.000   5.069
   58        1.587   3.527   0.000   0.000   5.113
   59        1.582   3.476   0.000   0.000   5.057
   60        1.590   3.372   0.000   0.000   4.962
   61        1.583   3.517   0.000   0.000   5.100
   62        1.589   3.523   0.000   0.000   5.112
   63        1.588   3.480   0.000   0.000   5.068
   64        1.580   3.529   0.000   0.000   5.109
   65        1.579   3.343   0.000   0.000   4.922
   66        1.593   3.545   0.000   0.000   5.138
   67        1.576   3.427   0.000   0.000   5.004
   68        1.581   3.520   0.000   0.000   5.100
   69        1.583   3.456   0.000   0.000   5.039
   70        1.604   3.590   0.000   0.000   5.194
   71        1.580   3.472   0.000   0.000   5.052
   72        1.607   3.585   0.000   0.000   5.192
   73        1.597   3.490   0.000   0.000   5.086
   74        1.573   3.416   0.000   0.000   4.989
   75        1.620   3.643   0.000   0.000   5.264
   76        1.579   3.450   0.000   0.000   5.028
   77        1.582   2.487   0.000   0.000   4.069
   78        1.583   3.519   0.000   0.000   5.102
   79        1.584   2.889   0.000   0.000   4.473
   80        1.604   3.331   0.000   0.000   4.936
   81        1.575   3.401   0.000   0.000   4.976
   82        1.602   3.558   0.000   0.000   5.160
   83        1.572   3.384   0.000   0.000   4.956
   84        1.599   3.514   0.000   0.000   5.113
   85        1.583   3.523   0.000   0.000   5.106
   86        1.577   3.445   0.000   0.000   5.022
   87        1.581   3.430   0.000   0.000   5.010
   88        1.584   3.473   0.000   0.000   5.057
   89        1.618   3.029   0.000   0.000   4.646
   90        1.586   3.441   0.000   0.000   5.027
   91        1.593   3.560   0.000   0.000   5.154
   92        1.578   3.459   0.000   0.000   5.037
   93        1.585   3.512   0.000   0.000   5.097
   94        1.593   3.520   0.000   0.000   5.113
   95        1.576   3.457   0.000   0.000   5.034
--------------------------------------------------
tot        166.185 399.002  33.444  40.419 639.050



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.003   0.001  -0.000  -0.016  -0.013
    2        0.000  -0.003  -0.001   0.031   0.027
    3       -0.000  -0.001  -0.002   0.038   0.034
    4       -0.000  -0.001  -0.000   0.025   0.024
    5        0.000   0.001   0.001   0.030   0.031
    6        0.000  -0.001  -0.001   0.042   0.040
    7        0.001   0.000   0.001   0.001   0.002
    8       -0.001  -0.001   0.002   0.024   0.025
    9        0.003   0.002   0.007   0.611   0.623
   10       -0.001  -0.004  -0.001   0.009   0.002
   11       -0.001  -0.001  -0.000  -0.005  -0.006
   12       -0.000  -0.001  -0.001   0.004   0.002
   13       -0.000  -0.000   0.000  -0.022  -0.022
   14       -0.000  -0.012  -0.002   0.011  -0.003
   15       -0.000  -0.001  -0.002   0.015   0.012
   16        0.001  -0.001   0.001  -0.000   0.001
   17        0.001  -0.037  -0.003  -0.015  -0.055
   18       -0.000   0.000  -0.001  -0.005  -0.006
   19       -0.000  -0.000  -0.000   0.004   0.003
   20       -0.001  -0.001   0.003   0.019   0.019
   21        0.000   0.002  -0.001  -0.002  -0.001
   22        0.002  -0.000  -0.003   0.033   0.032
   23       -0.000  -0.001  -0.002   0.035   0.032
   24        0.000  -0.001  -0.000   0.020   0.020
   25        0.001  -0.002   0.002   0.030   0.032
   26       -0.001  -0.003  -0.002   0.023   0.017
   27        0.001  -0.001  -0.000   0.009   0.008
   28        0.000  -0.001   0.002   0.038   0.039
   29       -0.000  -0.000   0.000   0.015   0.015
   30        0.000  -0.002   0.002   0.024   0.024
   31       -0.000  -0.000   0.000  -0.061  -0.061
   32        0.000  -0.001  -0.002   0.011   0.009
   33       -0.000  -0.010   0.000   0.000  -0.010
   34        0.000  -0.017   0.000   0.000  -0.017
   35       -0.001  -0.037   0.000   0.000  -0.038
   36       -0.000  -0.005   0.000   0.000  -0.005
   37        0.000   0.002   0.000   0.000   0.002
   38       -0.001  -0.022   0.000   0.000  -0.023
   39        0.000  -0.002   0.000   0.000  -0.002
   40       -0.000  -0.000   0.000   0.000  -0.001
   41        0.000   0.000   0.000   0.000   0.000
   42       -0.001  -0.025   0.000   0.000  -0.026
   43       -0.000  -0.008   0.000   0.000  -0.008
   44       -0.000  -0.034   0.000   0.000  -0.034
   45       -0.001   0.013   0.000   0.000   0.012
   46        0.000  -0.029   0.000   0.000  -0.029
   47       -0.000  -0.008   0.000   0.000  -0.008
   48        0.000   0.002   0.000   0.000   0.002
   49        0.000  -0.002   0.000   0.000  -0.002
   50       -0.000  -0.003   0.000   0.000  -0.003
   51        0.000   0.001   0.000   0.000   0.002
   52        0.000  -0.005   0.000   0.000  -0.005
   53       -0.000  -0.019   0.000   0.000  -0.019
   54        0.000  -0.006   0.000   0.000  -0.006
   55       -0.001  -0.030   0.000   0.000  -0.031
   56       -0.000  -0.017   0.000   0.000  -0.017
   57       -0.000   0.001   0.000   0.000   0.001
   58       -0.001  -0.000   0.000   0.000  -0.001
   59        0.000  -0.009   0.000   0.000  -0.009
   60       -0.001  -0.012   0.000   0.000  -0.013
   61       -0.000  -0.013   0.000   0.000  -0.014
   62        0.000  -0.006   0.000   0.000  -0.006
   63        0.000  -0.015   0.000   0.000  -0.015
   64       -0.000  -0.015   0.000   0.000  -0.015
   65       -0.001  -0.028   0.000   0.000  -0.029
   66        0.000  -0.003   0.000   0.000  -0.003
   67       -0.000  -0.020   0.000   0.000  -0.020
   68        0.000  -0.025   0.000   0.000  -0.024
   69       -0.000  -0.010   0.000   0.000  -0.010
   70       -0.000  -0.003   0.000   0.000  -0.003
   71       -0.000  -0.004   0.000   0.000  -0.005
   72        0.000  -0.001   0.000   0.000  -0.001
   73        0.000   0.006   0.000   0.000   0.006
   74        0.000  -0.002   0.000   0.000  -0.002
   75       -0.000  -0.004   0.000   0.000  -0.004
   76       -0.000  -0.003   0.000   0.000  -0.004
   77       -0.001  -0.154   0.000   0.000  -0.155
   78        0.000  -0.013   0.000   0.000  -0.013
   79       -0.003  -0.056   0.000   0.000  -0.059
   80       -0.001   0.002   0.000   0.000   0.001
   81       -0.001  -0.026   0.000   0.000  -0.026
   82       -0.000  -0.002   0.000   0.000  -0.003
   83       -0.000  -0.007   0.000   0.000  -0.008
   84       -0.000   0.000   0.000   0.000  -0.000
   85        0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.017   0.000   0.000  -0.017
   87       -0.000  -0.003   0.000   0.000  -0.003
   88       -0.000  -0.014   0.000   0.000  -0.014
   89       -0.000  -0.002   0.000   0.000  -0.002
   90       -0.000  -0.003   0.000   0.000  -0.003
   91       -0.000  -0.003   0.000   0.000  -0.003
   92       -0.000  -0.029   0.000   0.000  -0.029
   93        0.000  -0.006   0.000   0.000  -0.006
   94        0.000  -0.011   0.000   0.000  -0.011
   95       -0.000  -0.015   0.000   0.000  -0.015
--------------------------------------------------
tot         -0.006  -0.858  -0.003   0.974   0.106

    CHARGE:  cpu time      0.0762: real time      0.0762
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.6234: real time     54.6558
    FORNL :  cpu time      0.6401: real time      0.6409
    STRESS:  cpu time      1.9347: real time      1.9365
    FORCOR:  cpu time      0.2716: real time      0.2720
    FORHAR:  cpu time      0.0244: real time      0.0244
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18290.14329-17599.75481-17812.30209   -92.04518  -152.48196    -4.16301
  Hartree  4106.92565  4461.79830  4585.22320    95.19163  -304.26140   265.37711
  E(xc)   -2777.48964 -2775.79569 -2776.47867     0.56466     0.27271    -0.74946
  Local   -1532.51097 -2438.92181 -2279.18363    46.43059   459.79793  -286.32956
  n-local  1286.20339  1255.39036  1270.94948     9.99970   -27.87863    31.45159
  augment  -318.52476  -328.06569  -322.92252     1.64559    -6.12081     4.58643
  Kinetic 15299.54825 15241.25490 15247.67961   -12.66207     3.45644   -14.36193
  Fock    -1017.21846 -1021.00707 -1015.17204    -3.63676     1.03201     6.25445
  -------------------------------------------------------------------------------------
  Total    1116.96227  1155.07060  1257.96545    45.48815   -26.18370     2.06561
  in kB    1448.05412  1497.45859  1630.85370    58.97183   -33.94512     2.67791
  external pressure =     1525.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.618E+02 0.165E+02 0.380E+02   -.629E+02 0.587E+02 0.297E+02   -.611E+00 -.441E+00 -.540E+00   -.581E+00 -.735E+02 -.676E+02
   -.704E+02 -.314E+01 0.380E+02   0.204E+01 -.827E+01 0.219E+02   0.929E+00 -.975E+00 0.754E-02   0.677E+02 0.151E+02 -.599E+02
   0.178E+01 -.828E+01 -.872E+02   -.725E+02 0.756E+02 0.110E+03   0.254E-02 0.386E+00 0.263E+01   0.658E+02 -.644E+02 -.217E+02
   -.804E+02 -.422E+02 -.168E+02   0.739E+02 0.658E+02 0.149E+02   0.577E+00 -.388E+00 0.125E+01   0.108E+02 -.204E+02 -.144E+01
   0.420E+02 -.148E+03 -.521E+02   0.433E+02 0.989E+02 0.706E+02   0.118E+01 -.200E+00 -.200E+01   -.840E+02 0.463E+02 -.188E+02
   0.169E+03 -.521E+02 -.580E+02   -.140E+03 -.262E+02 0.101E+03   -.251E+00 0.249E+01 -.114E+01   -.284E+02 0.747E+02 -.421E+02
   0.420E+02 0.521E+02 -.279E+02   -.659E+02 -.408E+02 0.355E+02   -.964E+00 0.665E-01 0.121E+00   0.245E+02 -.143E+02 -.618E+01
   0.848E+02 0.260E+02 -.268E+02   0.589E+01 0.603E+02 0.279E+02   -.188E+01 -.527E+00 0.151E+01   -.864E+02 -.848E+02 -.520E+01
   0.238E+03 -.222E+03 -.206E+03   -.204E+03 0.203E+03 0.218E+03   0.495E+00 -.435E+01 -.854E+00   -.335E+02 0.209E+02 -.117E+02
   -.155E+03 0.316E+02 0.115E+03   0.738E+02 -.109E+03 -.120E+03   0.424E+01 -.395E+00 -.369E+01   0.858E+02 0.748E+02 -.201E+01
   -.312E+01 -.302E+02 0.244E+02   0.181E+02 0.102E+03 -.807E+02   -.817E-01 -.299E-01 -.127E+00   -.121E+02 -.686E+02 0.540E+02
   0.521E+02 0.595E+02 -.108E+03   -.141E+03 -.825E+02 0.440E+02   -.117E+01 -.190E+01 0.257E+01   0.884E+02 0.217E+02 0.613E+02
   -.334E+02 -.130E+03 0.299E+02   0.172E+02 0.149E+03 -.451E+02   0.195E+01 0.184E+01 0.824E-01   0.141E+02 -.177E+02 0.137E+02
   -.172E+03 -.299E+01 -.185E+03   0.114E+03 -.302E+02 0.139E+03   0.949E+00 0.983E+00 0.557E+00   0.537E+02 0.299E+02 0.461E+02
   0.145E+03 0.166E+03 -.155E+03   -.994E+02 -.118E+03 0.121E+03   -.358E+01 -.114E+01 0.602E+00   -.437E+02 -.457E+02 0.343E+02
   -.218E+03 -.218E+03 0.126E+02   0.165E+03 0.162E+03 -.178E+02   0.961E+00 0.343E+00 -.222E+01   0.517E+02 0.588E+02 0.376E+01
   -.136E+03 0.848E+02 -.205E+03   0.210E+03 -.143E+03 0.219E+03   -.408E+01 0.373E+00 -.381E+01   -.785E+02 0.570E+02 -.175E+02
   0.167E+03 0.755E+02 -.505E+02   -.131E+03 -.503E+02 0.615E+02   0.259E+00 0.211E+01 0.215E+01   -.374E+02 -.255E+02 -.120E+02
   -.132E+02 -.577E+02 -.166E+02   -.117E+02 0.841E+02 0.250E+02   0.314E-01 0.100E+01 0.650E+00   0.232E+02 -.242E+02 -.536E+01
   -.121E+03 -.357E+03 0.255E+03   0.200E+03 0.321E+03 -.272E+03   0.318E+01 0.291E+01 -.374E+01   -.796E+02 0.364E+02 0.203E+02
   0.323E+03 0.206E+03 0.219E+03   -.304E+03 -.254E+03 -.250E+03   -.222E+01 -.385E+01 -.313E+01   -.219E+02 0.497E+02 0.324E+02
   0.755E+02 -.574E+02 0.249E+02   -.114E+03 0.814E+02 -.351E+02   -.177E+01 0.717E+00 0.184E+01   0.355E+02 -.197E+02 0.605E+01
   0.450E+02 -.691E+02 -.154E+02   -.291E+02 0.897E+02 0.117E+02   -.775E+00 0.166E+01 -.930E+00   -.166E+02 -.195E+02 0.792E+01
   0.188E+02 -.621E+02 0.778E+02   -.157E+02 0.534E+02 -.864E+02   0.936E-01 0.402E+00 -.777E+00   -.388E+01 0.849E+01 0.980E+01
   0.748E+02 0.101E+03 -.209E+01   -.107E+03 -.116E+03 0.226E+01   -.110E+01 -.143E+01 -.164E+01   0.282E+02 0.136E+02 0.630E+01
   -.235E+03 0.224E+03 0.712E+01   0.167E+03 -.159E+03 -.153E+02   0.184E+01 -.161E+01 0.193E+01   0.683E+02 -.678E+02 0.271E+01
   -.418E+03 0.791E+02 0.266E+03   0.378E+03 -.106E+03 -.256E+03   0.175E+01 0.147E+01 -.254E+01   0.528E+02 0.180E+02 -.191E+02
   0.290E+02 0.290E+03 0.213E+03   0.175E+02 -.240E+03 -.172E+03   0.106E+00 -.149E+01 -.194E+01   -.429E+02 -.515E+02 -.373E+02
   -.409E+02 -.363E+02 0.132E+01   0.357E+02 0.115E+02 -.147E+01   -.500E+00 0.102E+00 0.734E+00   0.780E+01 0.225E+02 0.263E+01
   -.194E+02 0.561E+02 0.111E+03   0.503E+02 -.771E+02 -.114E+03   0.508E+00 0.122E+00 -.933E+00   -.311E+02 0.193E+02 0.295E+01
   0.448E+02 0.675E+02 0.380E+01   -.411E+02 -.604E+02 -.114E+02   -.306E+00 -.492E+00 -.915E+00   -.492E+01 -.769E+01 0.795E+01
   -.111E+03 0.276E+02 -.155E+02   0.106E+03 -.118E+01 0.126E+02   0.438E+00 0.566E+00 0.420E+00   0.887E+01 -.247E+02 0.525E+01
   -.165E+03 0.929E+00 0.967E+02   0.121E+03 -.265E+02 -.107E+03   -.764E+01 -.165E+01 0.773E+01   0.520E+02 0.264E+02 0.385E+00
   -.144E+03 0.199E+03 0.319E+02   0.111E+03 -.162E+03 0.237E+01   0.349E+01 0.340E+01 -.211E+01   0.333E+02 -.458E+02 -.347E+02
   -.790E+02 -.749E+02 0.151E+03   0.890E+02 0.601E+02 -.142E+03   -.268E+01 -.362E+01 0.603E+01   -.755E+01 0.186E+02 -.167E+02
   0.171E+03 -.493E+02 -.791E+02   -.194E+03 0.436E+02 0.890E+02   0.772E+01 -.770E+01 -.475E+01   0.748E+01 0.217E+02 0.263E+01
   0.203E+02 -.252E+02 -.994E+01   -.510E+02 0.478E+02 0.144E+02   0.204E+01 -.277E+01 -.976E+00   0.258E+02 -.190E+02 -.327E+01
   -.305E+02 -.980E+02 0.375E+02   0.582E+02 0.100E+03 -.428E+02   -.244E+01 -.171E+01 -.484E+00   -.258E+02 0.925E+00 0.517E+01
   0.951E+01 0.437E+02 0.217E+02   -.225E+02 -.705E+02 -.504E+02   -.702E+00 0.341E+01 -.316E+01   0.150E+02 0.221E+02 0.309E+02
   0.550E+00 -.744E+02 -.583E+02   -.204E+02 0.104E+03 0.653E+02   0.337E+01 -.994E+01 -.869E+01   0.125E+02 -.958E+01 0.784E+01
   0.151E+02 -.339E+01 0.919E+01   -.154E+02 0.217E+02 0.534E+00   0.328E+01 -.182E+01 -.451E+01   -.322E+01 -.161E+02 -.494E+01
   -.309E+02 0.152E+02 0.328E+02   0.190E+02 -.377E+02 -.253E+02   0.102E+01 0.355E+00 -.146E+00   0.125E+02 0.206E+02 -.786E+01
   -.369E+02 -.299E+01 -.717E+02   0.424E+02 0.982E+01 0.490E+02   0.256E+00 -.228E+01 -.216E+01   -.512E+01 -.376E+01 0.254E+02
   -.669E+02 -.124E+03 -.181E+03   0.655E+02 0.571E+02 0.144E+03   0.469E+01 0.126E+01 0.215E+01   -.140E+01 0.727E+02 0.423E+02
   0.650E+02 0.966E+02 0.385E+02   -.347E+02 -.560E+02 -.427E+02   -.206E+01 0.412E+01 0.121E+01   -.288E+02 -.440E+02 0.236E+01
   -.343E+02 -.640E+01 -.584E+02   -.301E+02 0.805E+02 0.100E+02   -.216E+00 0.668E+01 -.239E+01   0.649E+02 -.784E+02 0.502E+02
   0.639E+02 0.731E+02 0.897E+02   -.488E+02 -.744E+02 -.871E+02   0.146E+01 -.634E+00 0.146E+01   -.168E+02 0.199E+01 -.418E+01
   -.282E+02 0.187E+02 0.369E+02   0.274E+02 -.846E+01 -.521E+02   -.531E+00 0.145E+01 0.308E+01   0.277E+01 -.125E+02 0.116E+02
   0.376E+02 -.213E+02 0.299E+01   -.540E+02 0.203E+02 -.751E+01   0.417E+00 0.106E+01 -.302E+01   0.149E+02 0.749E-01 0.727E+01
   0.215E+02 -.118E+02 0.622E+01   -.126E+01 -.632E+01 0.179E+01   -.103E+01 0.900E+00 0.317E+00   -.192E+02 0.170E+02 -.768E+01
   0.366E+02 0.232E+02 -.356E+02   -.568E+02 -.261E+02 0.478E+02   0.155E+01 0.505E+01 -.197E+01   0.150E+02 0.430E+00 -.691E+01
   0.313E+01 -.263E+02 -.994E+01   -.972E+01 0.435E+02 0.724E+01   -.303E+00 0.178E+00 -.130E+01   0.611E+01 -.146E+02 0.377E+01
   -.154E+02 -.416E+02 0.954E+00   0.226E+02 0.396E+02 -.211E+01   -.351E+00 -.328E-01 0.800E-01   -.659E+01 0.213E+01 0.857E+00
   0.362E+01 -.319E+02 -.644E+01   -.561E+02 -.264E+02 0.545E+02   -.629E+01 -.273E+01 -.531E+00   0.567E+02 0.600E+02 -.474E+02
   -.623E+02 0.513E+02 -.449E+02   0.226E+02 -.581E+02 0.473E+02   0.298E+01 0.725E+01 -.190E+01   0.379E+02 -.640E+00 0.842E+00
   -.215E+02 0.759E+02 -.188E+02   0.283E+02 -.368E+02 0.922E+01   -.116E+01 0.691E-01 0.296E+01   -.595E+01 -.399E+02 0.569E+01
   -.271E+02 -.705E+02 0.305E+02   0.461E+02 0.774E+02 -.515E+02   -.392E+01 0.752E+00 0.873E+00   -.145E+02 -.753E+01 0.198E+02
   -.730E+01 -.209E+02 -.256E+02   0.109E+02 0.335E+02 0.218E+02   -.447E+00 -.503E+01 -.237E+01   -.216E+01 -.695E+01 0.624E+01
   0.420E+01 0.262E+02 0.632E+02   -.104E+02 -.155E+02 -.524E+02   0.823E-01 0.151E+01 -.190E+00   0.535E+01 -.143E+02 -.118E+02
   0.183E+03 0.157E+03 -.133E+03   -.125E+03 -.161E+03 0.114E+03   0.391E+01 0.420E+01 0.196E-01   -.681E+02 -.505E+01 0.214E+02
   0.505E+02 0.375E+02 -.108E+02   -.611E+02 -.179E+02 0.326E+02   0.446E+01 0.483E+00 0.931E+00   0.424E+01 -.200E+02 -.218E+02
   -.726E+02 -.287E+02 0.119E+01   0.452E+02 0.338E+02 0.832E+01   -.203E+01 -.395E+01 0.246E+01   0.309E+02 -.274E+01 -.114E+02
   0.544E+02 -.290E+02 0.306E+02   0.290E+02 0.949E+02 0.373E+02   0.550E+00 0.428E+00 0.709E+01   -.814E+02 -.646E+02 -.752E+02
   -.399E+02 0.272E+02 0.386E+02   -.380E+02 0.590E+02 0.667E+02   -.164E+01 0.197E+01 0.419E+01   0.801E+02 -.871E+02 -.108E+03
   -.919E+02 -.316E+02 -.903E+02   0.404E+02 0.627E+01 0.951E+02   0.292E+01 -.268E+01 -.137E+01   0.494E+02 0.275E+02 -.167E+01
   0.829E+01 -.977E+00 -.558E+02   -.508E+02 0.615E+00 0.569E+02   0.389E+01 0.334E+01 -.365E+01   0.367E+02 -.459E+01 0.457E+01
   0.714E+01 -.351E+02 -.602E+02   0.116E+02 0.283E+02 0.659E+02   -.179E+01 0.182E+01 0.140E+01   -.180E+02 0.482E+01 -.547E+01
   0.178E+03 -.161E+03 -.833E+02   -.762E+02 0.579E+02 0.172E+03   0.531E+01 -.190E+01 0.153E+01   -.108E+03 0.105E+03 -.866E+02
   0.141E+02 0.450E+01 0.310E+02   -.178E+02 -.264E+02 -.238E+02   -.587E+01 0.308E+01 0.243E+01   0.880E+01 0.185E+02 -.101E+02
   -.281E+02 0.275E+02 0.238E+02   0.134E+02 -.799E+01 -.260E+02   -.138E+01 0.895E+00 0.465E+01   0.151E+02 -.205E+02 -.398E+01
   0.774E+02 -.103E+03 -.282E+02   -.366E+01 0.174E+03 -.409E+02   0.209E+01 0.229E+01 -.172E+01   -.758E+02 -.700E+02 0.698E+02
   0.106E+03 0.185E+02 -.102E+03   -.211E+03 -.117E+03 0.528E+02   -.369E+00 0.137E+01 0.636E+00   0.989E+02 0.897E+02 0.524E+02
   -.171E+03 0.499E+02 0.753E+02   0.132E+03 -.504E+02 -.751E+02   -.657E+01 0.465E+01 0.774E+01   0.470E+02 -.325E+01 -.736E+01
   -.296E+02 -.801E+02 -.221E+01   0.195E+02 0.934E+02 -.289E+02   0.793E+00 -.115E+01 0.175E+01   0.104E+02 -.113E+02 0.300E+02
   0.298E+02 0.114E+03 -.221E+02   -.467E+02 -.147E+03 0.166E+02   0.353E+01 0.653E+01 -.324E+01   0.119E+02 0.201E+02 0.939E+01
   0.215E+02 -.367E+02 0.258E+02   -.323E+02 0.404E+02 -.250E+02   0.451E+00 -.360E+01 0.120E+01   0.910E+01 -.104E+00 -.180E+01
   -.105E+03 0.646E+02 -.146E+03   0.752E+02 -.220E+02 0.756E+02   0.398E+01 -.437E+01 0.874E+01   0.323E+02 -.444E+02 0.722E+02
   0.314E+01 0.327E+02 -.458E+02   0.147E+02 0.327E+01 0.621E+02   -.218E+01 -.325E+01 -.599E+00   -.142E+02 -.326E+02 -.151E+02
   -.139E+03 -.209E+03 0.344E+02   0.131E+03 0.154E+03 -.466E+01   0.290E+01 -.154E+01 -.634E+01   0.875E+01 0.639E+02 -.252E+02
   0.159E+03 0.145E+03 0.699E+02   -.120E+03 -.134E+03 -.603E+02   -.475E-01 -.665E+01 0.145E+00   -.412E+02 -.836E+01 -.109E+02
   -.126E+02 0.179E+02 0.576E+01   0.485E+01 0.148E+02 -.887E+01   0.989E+00 -.571E+01 0.496E+00   0.846E+01 -.281E+02 0.259E+01
   0.451E+02 0.141E+02 -.230E+02   -.449E+02 -.272E+02 0.314E+02   0.702E+01 0.659E+01 -.647E+01   -.101E+02 0.308E+01 0.905E+00
   0.485E+02 -.708E+02 0.139E+03   -.254E+02 0.506E+02 -.152E+03   0.119E+01 -.132E+01 -.118E+01   -.247E+02 0.222E+02 0.132E+02
   -.418E+01 -.175E+02 -.110E+02   -.890E+00 0.296E+02 0.151E+01   -.312E+01 -.733E+01 -.491E+01   0.102E+02 -.135E+01 0.148E+02
   -.891E+01 -.325E+02 0.232E+02   -.202E+01 0.453E+02 -.280E+02   -.139E+01 -.150E+01 -.158E+01   0.123E+02 -.115E+02 0.500E+01
   0.124E+02 -.250E+02 -.833E+01   -.577E+01 0.386E+02 0.205E+02   0.420E+00 0.169E+01 -.209E+01   -.685E+01 -.152E+02 -.986E+01
   0.249E+02 -.209E+02 0.715E+02   -.428E+02 0.415E+00 -.495E+02   -.262E+01 -.146E+01 0.219E+01   0.183E+02 0.209E+02 -.239E+02
   -.212E+02 0.217E+02 -.216E+02   0.160E+02 -.158E+02 0.267E+02   0.442E+00 0.785E+00 -.244E+01   0.782E+01 -.532E+01 -.184E+01
   -.550E+02 0.978E+02 0.424E+02   0.649E+02 -.591E+02 -.432E+02   -.199E+01 0.152E+00 0.315E+01   -.765E+01 -.400E+02 -.281E+01
   -.778E+02 0.107E+03 0.140E+03   0.843E+02 -.107E+03 -.129E+03   -.215E+01 0.462E+01 0.336E+01   -.387E+01 -.540E+01 -.158E+02
   0.520E+01 0.508E+02 0.792E+01   0.969E+01 -.355E+02 -.104E+02   -.346E+01 -.369E+00 -.215E+01   -.115E+02 -.166E+02 0.564E+01
   -.388E+02 0.125E+02 -.180E+02   0.456E+02 -.318E+02 0.424E+01   0.311E+00 0.182E+01 -.709E+00   -.637E+01 0.168E+02 0.140E+02
   0.208E+02 0.642E+02 -.125E+02   -.865E+00 -.724E+02 0.267E+01   -.158E+01 0.316E+01 0.247E+01   -.179E+02 0.446E+01 0.691E+01
   0.212E+02 -.678E+01 -.344E+02   -.243E+02 0.153E+02 0.320E+02   0.392E+01 -.282E+01 -.442E+01   -.164E+01 -.605E+01 0.731E+01
   0.100E+02 0.492E+02 -.419E+02   -.697E+01 -.366E+02 0.395E+02   0.617E+00 0.233E+01 -.279E+01   -.458E+01 -.160E+02 0.553E+01
 -----------------------------------------------------------------------------------------------
   -.323E+03 0.235E+03 0.688E+02   -.538E-12 0.107E-12 0.000E+00   0.143E+02 -.158E+01 -.177E+02   0.305E+03 -.234E+03 -.353E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.49570      0.11850      0.05601        -2.599237      1.047719     -0.752391
      8.01991      2.75880     -0.04857         0.512812      2.512499      0.018677
      8.20056      0.00589      2.31763        -5.066333      3.543334      4.684254
     -0.08194      0.02828     10.49730         5.147481      2.825956     -1.765037
      2.61617      2.75462     -0.00151         2.723261     -2.511352     -3.101919
      5.39967      5.26817      0.08656         0.834757     -0.216306     -0.878579
      8.06370      8.13683     10.59038        -0.658205     -2.855281      1.573371
      2.76404     10.69127      2.59056         1.773005      0.744675     -2.389225
      5.32031      2.60024      2.71091         0.872307     -5.816457     -2.180017
      7.80294      5.40529      2.92708        11.721194     -2.899624    -13.752095
      5.33143     10.51824      5.38719         2.890466      2.900695     -2.510207
      8.07927      2.72252      5.17088        -2.206146     -4.018147      0.869633
      8.01745     -0.09484      7.97029         0.383866      3.920433     -1.509196
     -0.07751      5.39822     -0.05416        -2.270111     -1.992247      1.419050
      3.00168      8.10537      0.00189        -3.052813      0.527953      0.512632
     -0.03193      2.45416      2.68808         0.635606      3.966505     -4.851507
      2.19758      5.59808      2.97118        -8.344331     -1.096632     -7.719264
      5.52453      7.96599      2.54727        -0.798528      2.547769      1.784624
     -0.02953     -0.07620      5.28425        -1.887474      3.762752      4.074670
      2.61348      2.44920      5.61638         4.553419      4.457679     -2.273579
      5.54383      5.59948      5.69415        -6.013621     -2.859217     -2.605156
      8.27996      8.01484      5.22462        -5.455355      5.404944     -1.901119
      2.78672     -0.07651      8.07695        -1.724919      3.297177      3.047391
      5.37097      2.65543      8.06445        -0.685465      0.426966      0.113077
      8.12248      5.50614      8.05727        -4.918621     -2.675110      4.286792
     -0.28818      8.33592      2.48527         2.832647     -5.287529     -3.354261
     -0.70716      5.54835      5.76197        15.495150     -8.125626    -13.271582
      2.62986      8.31113      5.59166         3.790992     -3.504657      1.463432
     -0.03083      2.84117      7.86451         2.017050     -2.203548      3.432966
      2.63943      5.48672      8.20031         0.437315     -1.371145     -1.199889
      5.44907      8.15780      8.19144        -1.717964     -1.218287     -0.957817
     -0.04744      8.02542      8.05329         4.364325      2.457664      2.867606
      9.34665      4.17018      4.32078        -0.060807     -1.051103     -1.365983
      0.81644      7.45835      4.27095         4.062637     -4.536089     -2.988147
      1.35666      4.27184      6.67799        -0.726335     -0.270301     -0.148746
      6.79314      6.48451      3.80739        -6.454613      7.189768      7.096730
      9.49211      9.42832      3.98685        -2.631259      0.466440     -0.017898
      1.47751      1.13694      4.05916        -0.892242      1.480575     -0.757902
      6.52515      3.99475      6.63809         1.170035     -0.786709     -1.526955
      9.37849      6.83746      6.69819        -3.587350      8.848151      4.754694
      1.26382      9.54113      6.81041         0.244941      0.226443     -0.473694
      9.32983      4.04341      9.55898         1.754834     -1.388301     -0.652496
      1.33902      6.77544      9.54502         0.657947      0.519321      0.237642
      1.38683      3.95793      1.23861         2.698642      7.556899      8.633657
      4.06235      9.32933      3.89263        -0.842469      1.319198     -0.594036
      6.78846      0.90411      3.96265         0.235366      3.539947     -0.985547
      3.98701      6.80247      7.00582        -0.033740     -0.063647     -0.070794
      6.63226      9.36185      6.72189         1.341388     -0.564275     -0.027301
      9.53962      1.37685      6.54026        -1.148227      0.415220     -0.818859
      3.96310      4.08262      9.27016        -0.116301     -0.019152      0.611723
      6.70048      6.61941      9.18633        -3.475786      3.524632      2.975519
      9.61590      9.16717      9.38570        -0.854135      2.793096     -0.546278
      1.33163      1.44023      9.18814         0.192516      0.209216     -0.298759
      7.08261      4.28411      1.17040        -3.081079     -1.379915     -0.075960
      9.33366      6.73711      1.29192         1.540739      0.960979      0.979058
      1.41193      9.34753      1.29273        -0.490426     -0.650503     -0.581066
      4.02474      1.27862      6.85057        -0.129040      0.222830     -0.212700
      4.08354      9.38813      9.38774         0.966492     -0.010837     -0.398572
      6.83422      1.56893      9.39588        -0.756437     -1.924417     -1.364830
      4.17148      6.78329      1.50947        -5.467540     -3.946764      2.611903
      6.86502      9.44713      1.22019        -1.271385      0.174396      1.017643
      9.32621      1.56516      1.10589         1.184705     -2.259979      0.904063
      3.76313      1.26891      1.35115         2.553105      1.800164      0.657328
      6.65635      1.47238      1.29773         0.291810      1.404346      2.125000
      9.53418      4.12759      1.39896         1.170080     -0.884097      1.538221
      9.44190      1.37709      3.77859        -1.366349     -1.064089      1.426871
      1.35339      1.28013      1.00426        -1.403763      0.209544      1.791050
      4.24325      3.80375      1.13046        -0.325891      0.484191      3.592356
      6.77235      6.72748      1.27607        -1.616951      0.156344     -0.126822
      9.53629      9.60616      1.17200        -1.230790      0.065564     -0.938297
      4.07400      1.07561      4.21152         0.281188      3.692043     -1.467396
      7.00128      3.92498      3.67441        -6.457589     -7.266200      3.966402
      9.28012      6.69167      3.83617         0.508373      1.656406      1.740098
      6.60820      1.21799      6.52922         1.269174      0.802251      0.804355
      9.33968      4.15492      6.83742        -0.960626     -5.909588      0.011801
      9.53471      1.31263      9.12927        -1.254661     -0.563789      0.226298
      1.29171      6.68917      1.27275         7.209628     -6.844807     12.162235
      4.08500      9.40652      1.25548         1.066268     -0.280574      0.434157
      1.03901      3.53110      4.20738         4.041913      7.373304     -2.929421
      4.55411      7.25816      4.57133        -2.234362     -4.576653     -1.268441
      6.72596      9.35505      3.95014         1.864777     -1.841711     -0.061922
      1.36385      1.53632      6.64102        -1.888983     -2.485330      1.744124
      3.99071      3.97818      6.60012        -0.277215      0.609655     -1.201620
      6.67842      6.84604      6.61941         1.464908      2.305748     -0.452596
      9.35684      9.38594      6.78527        -0.286643     -0.379977     -1.688647
      4.02688      1.36825      9.45627         0.215228      0.442912     -0.154529
      6.72124      4.06615      9.39928        -2.648235     -1.198896      0.533726
      9.36100      6.69657      9.45690         3.217959      1.510203      0.319306
      1.35085      9.57340      3.96301        -0.090590     -1.291744     -0.192056
      1.33371      6.91054      6.95047         0.133743     -0.695012     -1.038209
      4.03619      9.52074      6.73850        -0.640549     -1.707315      0.615702
      1.21277      4.14896      9.39666         0.721436     -0.319577     -0.636595
      4.11059      6.71532      9.59715         0.180793     -0.086309     -0.169104
      6.77411      9.61730      9.30794        -0.279209     -0.722882     -0.326784
      1.53915      9.51573      9.41229        -0.845578     -0.682801     -0.128031
 -----------------------------------------------------------------------------------
    total drift:                                3.099302     -4.147945      8.423204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1039.36394494 eV

  energy  without entropy=    -1039.33665221  energy(sigma->0) =    -1039.35029858

 d Force = 0.8158926E+01[-0.419E+02, 0.582E+02]  d Energy = 0.4324987E+02-0.351E+02
 d Force =-0.4097485E+03[-0.117E+04, 0.353E+03]  d Ewald  =-0.4419255E+03 0.322E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      4.1059: real time      4.1076


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:  -43.249872  1 .order   -8.158926  -58.176297   41.858444
  (g-gl).g = 0.816E+02      g.g   = 0.774E+02  gl.gl    = 0.125E+03
 g(Force)  = 0.774E+02   g(Stress)= 0.000E+00 ortho     =-0.748E+01
 gamma     =   0.65423
 trial     =   0.80287
 opt step  =   0.46692  (harmonic =   0.46692) maximal distance =0.36298283
 next E    = -1013.030603   (d E  = -16.91653)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0271: real time      0.0690
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64575.25 KBytes
  max/ min on nodes  :       4802.94       3700.94

    ORTHCH:  cpu time      0.2122: real time      0.2123
     LOOP+:  cpu time   1312.8687: real time   1314.2194


--------------------------------------- Ionic step        9  -------------------------------------------




--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2741: real time      0.2742
    SETDIJ:  cpu time      3.8187: real time      3.8204
     EDDAV:  cpu time     27.5770: real time     27.5964
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7507: real time     31.7719

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.4748198E+02  (-0.6884732E+03)
 number of electron     762.0000008 magnetization      -0.0000001
 augmentation part       -4.7772355 magnetization      -0.3142575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11818.64595274
  -exchange      EXHF   =      2032.77271599
  -V(xc)+E(xc)   XCENC  =      1530.62971368
  PAW double counting   =     64772.16368481   -64248.90093413
  entropy T*S    EENTRO =        -0.07411565
  eigenvalues    EBANDS =     -4548.29878416
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1057.08733459 eV

  energy without entropy =    -1057.01321894  energy(sigma->0) =    -1057.05027677
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2967
    SETDIJ:  cpu time      3.8627: real time      3.8644
     EDDAV:  cpu time     27.5040: real time     27.5229
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7252: real time     31.7637

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.3932229E+02  (-0.2205140E+03)
 number of electron     761.9999990 magnetization       0.0000000
 augmentation part      -12.0285386 magnetization       0.1887743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11801.70488489
  -exchange      EXHF   =      2046.94696096
  -V(xc)+E(xc)   XCENC  =      1527.55424585
  PAW double counting   =     64667.13843491   -64127.33910614
  entropy T*S    EENTRO =        -0.00035865
  eigenvalues    EBANDS =     -4553.62667801
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.76504836 eV

  energy without entropy =    -1017.76468970  energy(sigma->0) =    -1017.76486903
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2953
    SETDIJ:  cpu time      3.7467: real time      3.7486
     EDDAV:  cpu time     27.1455: real time     27.1647
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2513: real time     31.2883

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.9432086E+01  (-0.5919476E+02)
 number of electron     761.9999980 magnetization      -0.0000001
 augmentation part      -13.9076942 magnetization       0.2176030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11794.01985559
  -exchange      EXHF   =      2077.37606758
  -V(xc)+E(xc)   XCENC  =      1532.54865764
  PAW double counting   =     64488.63928350   -63926.86815976
  entropy T*S    EENTRO =        -0.04953004
  eigenvalues    EBANDS =     -4609.22576359
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.33296264 eV

  energy without entropy =    -1008.28343260  energy(sigma->0) =    -1008.30819762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2962
    SETDIJ:  cpu time      3.6994: real time      3.7013
     EDDAV:  cpu time     27.9834: real time     28.0037
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0443: real time     32.0810

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.9617396E+01  (-0.2587993E+02)
 number of electron     761.9999976 magnetization      -0.0000001
 augmentation part      -12.1982464 magnetization      -0.1957824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11796.78440546
  -exchange      EXHF   =      2077.73798673
  -V(xc)+E(xc)   XCENC  =      1535.38432298
  PAW double counting   =     64024.98738659   -63445.33830536
  entropy T*S    EENTRO =        -0.00410463
  eigenvalues    EBANDS =     -4617.96478482
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -998.71556635 eV

  energy without entropy =     -998.71146171  energy(sigma->0) =     -998.71351403
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2955
    SETDIJ:  cpu time      3.7903: real time      3.7922
     EDDAV:  cpu time     26.7910: real time     26.8093
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.1009: real time      0.1009
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9669: real time     31.0003

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.2865758E+01  (-0.6268876E+02)
 number of electron     761.9999974 magnetization      -0.0000002
 augmentation part       -9.9047463 magnetization      -0.6348862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11739.05164240
  -exchange      EXHF   =      2056.34000696
  -V(xc)+E(xc)   XCENC  =      1532.07459007
  PAW double counting   =     63733.61267719   -63155.59873203
  entropy T*S    EENTRO =        -0.03883817
  eigenvalues    EBANDS =     -4646.45420709
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -995.84980785 eV

  energy without entropy =     -995.81096968  energy(sigma->0) =     -995.83038876
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2950
    SETDIJ:  cpu time      3.7948: real time      3.7967
     EDDAV:  cpu time     26.7058: real time     26.7236
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8602: real time     30.8965

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.2115620E+02  (-0.1691995E+03)
 number of electron     761.9999971 magnetization      -0.0000000
 augmentation part      -11.6938610 magnetization      -0.2107494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11699.37331332
  -exchange      EXHF   =      2052.65304959
  -V(xc)+E(xc)   XCENC  =      1530.37302895
  PAW double counting   =     63651.66442194   -63088.50658254
  entropy T*S    EENTRO =        -0.10132084
  eigenvalues    EBANDS =     -4686.98162468
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.00600329 eV

  energy without entropy =    -1016.90468245  energy(sigma->0) =    -1016.95534287
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2971
    SETDIJ:  cpu time      3.7035: real time      3.7053
     EDDAV:  cpu time     27.7126: real time     27.7313
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0944: real time      0.0944
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7943: real time     31.8307

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.4790109E+01  (-0.4132384E+02)
 number of electron     761.9999968 magnetization      -0.0000001
 augmentation part      -13.7781907 magnetization      -0.0619474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11712.69694852
  -exchange      EXHF   =      2058.91717437
  -V(xc)+E(xc)   XCENC  =      1530.20993185
  PAW double counting   =     63518.66249366   -62944.25048672
  entropy T*S    EENTRO =        -0.05882739
  eigenvalues    EBANDS =     -4695.84578744
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.79611257 eV

  energy without entropy =    -1021.73728518  energy(sigma->0) =    -1021.76669887
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2957
    SETDIJ:  cpu time      3.6963: real time      3.6981
     EDDAV:  cpu time     27.7959: real time     27.8147
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8520: real time     31.8890

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.2574766E+02  (-0.1060248E+02)
 number of electron     761.9999968 magnetization      -0.0000000
 augmentation part      -14.7856757 magnetization       0.0942794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11766.73452776
  -exchange      EXHF   =      2078.40196398
  -V(xc)+E(xc)   XCENC  =      1534.10676325
  PAW double counting   =     63306.60744187   -62719.62163919
  entropy T*S    EENTRO =        -0.02056980
  eigenvalues    EBANDS =     -4652.05422700
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -996.04845702 eV

  energy without entropy =     -996.02788723  energy(sigma->0) =     -996.03817213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2957
    SETDIJ:  cpu time      3.7119: real time      3.7139
     EDDAV:  cpu time     28.1765: real time     28.1961
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     32.2491: real time     32.2858

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.4073491E+01  (-0.1555054E+02)
 number of electron     761.9999968 magnetization       0.0000000
 augmentation part      -11.0032380 magnetization      -0.0710982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11769.06480359
  -exchange      EXHF   =      2074.37757026
  -V(xc)+E(xc)   XCENC  =      1535.10936573
  PAW double counting   =     63115.30865305   -62521.56932225
  entropy T*S    EENTRO =        -0.00233206
  eigenvalues    EBANDS =     -4657.54741652
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.12194775 eV

  energy without entropy =    -1000.11961569  energy(sigma->0) =    -1000.12078172
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2956
    SETDIJ:  cpu time      3.8091: real time      3.8109
     EDDAV:  cpu time     27.2641: real time     27.2829
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4361: real time     31.4710

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.9416633E+01  (-0.1828887E+03)
 number of electron     761.9999969 magnetization       0.0000001
 augmentation part       -8.0896024 magnetization      -0.2399514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11718.01438795
  -exchange      EXHF   =      2056.03309267
  -V(xc)+E(xc)   XCENC  =      1532.17051232
  PAW double counting   =     63109.70734609   -62537.02133474
  entropy T*S    EENTRO =        -0.09814267
  eigenvalues    EBANDS =     -4675.58200382
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.53858046 eV

  energy without entropy =    -1009.44043779  energy(sigma->0) =    -1009.48950912
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2955
    SETDIJ:  cpu time      3.6982: real time      3.6995
     EDDAV:  cpu time     27.6659: real time     27.6857
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7410: real time     31.7628

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.1272474E+02  (-0.6274378E+02)
 number of electron     761.9999968 magnetization      -0.0000001
 augmentation part      -14.3408919 magnetization      -0.0416138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11725.68488787
  -exchange      EXHF   =      2036.02637473
  -V(xc)+E(xc)   XCENC  =      1527.49889868
  PAW double counting   =     63114.73258719   -62547.18942306
  entropy T*S    EENTRO =        -0.02617707
  eigenvalues    EBANDS =     -4650.88703043
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1022.26332020 eV

  energy without entropy =    -1022.23714313  energy(sigma->0) =    -1022.25023167
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2948
    SETDIJ:  cpu time      3.7055: real time      3.7073
     EDDAV:  cpu time     27.0675: real time     27.0854
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1321: real time     31.1678

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.1916140E+02  (-0.1979606E+02)
 number of electron     761.9999966 magnetization       0.0000000
 augmentation part      -15.4772762 magnetization       0.3029781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11739.49418614
  -exchange      EXHF   =      2072.16638960
  -V(xc)+E(xc)   XCENC  =      1530.75098851
  PAW double counting   =     63192.28988279   -62608.65106090
  entropy T*S    EENTRO =        -0.03675985
  eigenvalues    EBANDS =     -4673.39350918
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.10191755 eV

  energy without entropy =    -1003.06515771  energy(sigma->0) =    -1003.08353763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2961
    SETDIJ:  cpu time      3.7048: real time      3.7061
     EDDAV:  cpu time     28.0644: real time     28.0822
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1440: real time     32.1637

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.2974851E+01  (-0.2409381E+02)
 number of electron     761.9999968 magnetization       0.0000001
 augmentation part       -8.0953642 magnetization       0.0804759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11794.09239756
  -exchange      EXHF   =      2086.60915150
  -V(xc)+E(xc)   XCENC  =      1536.11982837
  PAW double counting   =     63075.95187285   -62481.22626173
  entropy T*S    EENTRO =        -0.03634307
  eigenvalues    EBANDS =     -4652.66895606
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.07676809 eV

  energy without entropy =    -1006.04042501  energy(sigma->0) =    -1006.05859655
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2823: real time      0.2967
    SETDIJ:  cpu time      3.8053: real time      3.8069
     EDDAV:  cpu time     26.9475: real time     26.9639
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0796: real time      0.0800
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1174: real time     31.1502

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.1529145E+03  (-0.6272255E+03)
 number of electron     761.9999969 magnetization      -0.0000001
 augmentation part        0.2754684 magnetization      -0.4981920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11751.48609190
  -exchange      EXHF   =      2050.78207445
  -V(xc)+E(xc)   XCENC  =      1532.95744281
  PAW double counting   =     63276.87067289   -62733.59980825
  entropy T*S    EENTRO =        -0.06172982
  eigenvalues    EBANDS =     -4757.72014708
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.99124927 eV

  energy without entropy =    -1158.92951946  energy(sigma->0) =    -1158.96038437
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2956
    SETDIJ:  cpu time      3.8065: real time      3.8083
     EDDAV:  cpu time     27.0809: real time     27.0986
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2499: real time     31.2833

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.1012930E+03  (-0.2756066E+03)
 number of electron     761.9999969 magnetization       0.0000001
 augmentation part      -10.1052520 magnetization      -0.0243744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11769.10274621
  -exchange      EXHF   =      2022.30669422
  -V(xc)+E(xc)   XCENC  =      1525.46706127
  PAW double counting   =     63201.28798837   -62670.39331218
  entropy T*S    EENTRO =        -0.03612899
  eigenvalues    EBANDS =     -4590.49412058
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1057.69822648 eV

  energy without entropy =    -1057.66209749  energy(sigma->0) =    -1057.68016198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2943
    SETDIJ:  cpu time      3.6979: real time      3.6999
     EDDAV:  cpu time     27.4788: real time     27.4967
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5368: real time     31.5707

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.3543105E+02  (-0.1059560E+03)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -14.4037672 magnetization      -0.0565945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11792.07775078
  -exchange      EXHF   =      2065.99945937
  -V(xc)+E(xc)   XCENC  =      1528.41949359
  PAW double counting   =     63397.82940530   -62841.40938046
  entropy T*S    EENTRO =        -0.05448246
  eigenvalues    EBANDS =     -4604.24025622
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1022.26717403 eV

  energy without entropy =    -1022.21269157  energy(sigma->0) =    -1022.23993280
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2949
    SETDIJ:  cpu time      3.7043: real time      3.7058
     EDDAV:  cpu time     27.6524: real time     27.6722
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7159: real time     31.7521

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.3365809E+00  (-0.5047504E+02)
 number of electron     761.9999967 magnetization       0.0000000
 augmentation part       -6.1724392 magnetization       0.2075719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11849.71883938
  -exchange      EXHF   =      2092.88230063
  -V(xc)+E(xc)   XCENC  =      1536.39612600
  PAW double counting   =     63305.26346072   -62726.44107912
  entropy T*S    EENTRO =        -0.01210175
  eigenvalues    EBANDS =     -4604.23995970
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1022.60375497 eV

  energy without entropy =    -1022.59165322  energy(sigma->0) =    -1022.59770409
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2955
    SETDIJ:  cpu time      3.7448: real time      3.7468
     EDDAV:  cpu time     26.5526: real time     26.5717
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6736: real time     30.6949

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.1535413E+03  (-0.7241868E+03)
 number of electron     761.9999969 magnetization       0.0000000
 augmentation part       -0.3584791 magnetization      -0.2277016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11776.80772583
  -exchange      EXHF   =      2043.63132429
  -V(xc)+E(xc)   XCENC  =      1532.94905558
  PAW double counting   =     63717.60086176   -63199.31653276
  entropy T*S    EENTRO =        -0.04000778
  eigenvalues    EBANDS =     -4717.42836213
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.14504925 eV

  energy without entropy =    -1176.10504146  energy(sigma->0) =    -1176.12504536
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2961
    SETDIJ:  cpu time      3.7993: real time      3.8013
     EDDAV:  cpu time     27.0746: real time     27.0922
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2331: real time     31.2697

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.1378390E+03  (-0.1779982E+03)
 number of electron     761.9999968 magnetization       0.0000001
 augmentation part      -13.8351207 magnetization      -0.3198427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11745.83493528
  -exchange      EXHF   =      2018.23537369
  -V(xc)+E(xc)   XCENC  =      1524.45594149
  PAW double counting   =     63201.61787175   -62677.21212540
  entropy T*S    EENTRO =        -0.04337839
  eigenvalues    EBANDS =     -4582.79109452
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1038.30600904 eV

  energy without entropy =    -1038.26263064  energy(sigma->0) =    -1038.28431984
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2874: real time      0.2965
    SETDIJ:  cpu time      3.7829: real time      3.7847
     EDDAV:  cpu time     27.8268: real time     27.8460
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9776: real time     32.0077

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.2424282E+02  (-0.5195219E+02)
 number of electron     761.9999967 magnetization      -0.0000001
 augmentation part      -14.0124711 magnetization      -0.1239252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11732.97217941
  -exchange      EXHF   =      2073.05193826
  -V(xc)+E(xc)   XCENC  =      1528.87259913
  PAW double counting   =     63349.23087613   -62787.42098440
  entropy T*S    EENTRO =        -0.03315267
  eigenvalues    EBANDS =     -4668.05861906
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.06318440 eV

  energy without entropy =    -1014.03003173  energy(sigma->0) =    -1014.04660806
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2960
    SETDIJ:  cpu time      3.7022: real time      3.7040
     EDDAV:  cpu time     27.0987: real time     27.1171
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1612: real time     31.1959

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.2126841E+01  (-0.4530948E+02)
 number of electron     761.9999970 magnetization       0.0000003
 augmentation part       -6.5505450 magnetization       0.1374691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11815.63842576
  -exchange      EXHF   =      2091.24792539
  -V(xc)+E(xc)   XCENC  =      1536.39662518
  PAW double counting   =     63176.84633003   -62597.13596989
  entropy T*S    EENTRO =        -0.01373252
  eigenvalues    EBANDS =     -4626.90543384
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.93634378 eV

  energy without entropy =    -1011.92261126  energy(sigma->0) =    -1011.92947752
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2926: real time      0.2962
    SETDIJ:  cpu time      3.7514: real time      3.7527
     EDDAV:  cpu time     26.8820: real time     26.9001
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0063: real time     31.0293

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.1347000E+03  (-0.6387599E+03)
 number of electron     761.9999970 magnetization      -0.0000002
 augmentation part       -0.6604612 magnetization       0.2494797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11751.93001121
  -exchange      EXHF   =      2043.13237280
  -V(xc)+E(xc)   XCENC  =      1532.36649650
  PAW double counting   =     63402.69710004   -62874.29304338
  entropy T*S    EENTRO =        -0.02366116
  eigenvalues    EBANDS =     -4721.85195430
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1146.63636308 eV

  energy without entropy =    -1146.61270192  energy(sigma->0) =    -1146.62453250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2954
    SETDIJ:  cpu time      3.8017: real time      3.8031
     EDDAV:  cpu time     26.6588: real time     26.6781
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8352: real time     30.8566

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.1093504E+03  (-0.1800174E+03)
 number of electron     761.9999967 magnetization       0.0000001
 augmentation part      -14.3272912 magnetization       0.3053200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11742.69761829
  -exchange      EXHF   =      2020.23925846
  -V(xc)+E(xc)   XCENC  =      1524.80983983
  PAW double counting   =     63070.67662792   -62541.68646026
  entropy T*S    EENTRO =        -0.05304870
  eigenvalues    EBANDS =     -4591.84085630
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1037.28591970 eV

  energy without entropy =    -1037.23287100  energy(sigma->0) =    -1037.25939535
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2834: real time      0.2969
    SETDIJ:  cpu time      3.7770: real time      3.7783
     EDDAV:  cpu time     27.7401: real time     27.7595
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8806: real time     31.9148

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.2821136E+02  (-0.5128996E+02)
 number of electron     761.9999966 magnetization      -0.0000000
 augmentation part      -14.2885029 magnetization       0.2181977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11731.76202360
  -exchange      EXHF   =      2075.15080777
  -V(xc)+E(xc)   XCENC  =      1529.38523202
  PAW double counting   =     63275.66547080   -62710.17767804
  entropy T*S    EENTRO =        -0.03461124
  eigenvalues    EBANDS =     -4670.56809321
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.07455788 eV

  energy without entropy =    -1009.03994664  energy(sigma->0) =    -1009.05725226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2963: real time      0.2963
    SETDIJ:  cpu time      3.6917: real time      3.6936
     EDDAV:  cpu time     27.8228: real time     27.8441
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8911: real time     31.9144

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1021276E+02  (-0.3477247E+02)
 number of electron     761.9999968 magnetization       0.0000001
 augmentation part       -5.7969545 magnetization       0.1446357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11813.15118862
  -exchange      EXHF   =      2091.00424060
  -V(xc)+E(xc)   XCENC  =      1536.87604968
  PAW double counting   =     63096.78416763   -62513.69839617
  entropy T*S    EENTRO =        -0.05167520
  eigenvalues    EBANDS =     -4640.31685330
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.28731775 eV

  energy without entropy =    -1019.23564256  energy(sigma->0) =    -1019.26148015
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2959
    SETDIJ:  cpu time      3.7485: real time      3.7504
     EDDAV:  cpu time     26.8037: real time     26.8224
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9118: real time     30.9485

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.1899095E+03  (-0.8261761E+03)
 number of electron     761.9999969 magnetization       0.0000001
 augmentation part        0.0943378 magnetization       0.3082684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11763.85929697
  -exchange      EXHF   =      2045.04451983
  -V(xc)+E(xc)   XCENC  =      1532.78609832
  PAW double counting   =     63469.86135938   -62952.82103240
  entropy T*S    EENTRO =        -0.02296571
  eigenvalues    EBANDS =     -4763.45180231
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1209.19678223 eV

  energy without entropy =    -1209.17381652  energy(sigma->0) =    -1209.18529937
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2962
    SETDIJ:  cpu time      3.8126: real time      3.8145
     EDDAV:  cpu time     27.0450: real time     27.0648
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2174: real time     31.2557

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.1480060E+03  (-0.2753539E+03)
 number of electron     761.9999969 magnetization       0.0000000
 augmentation part      -12.3684447 magnetization      -0.2689265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11751.65060344
  -exchange      EXHF   =      2023.50699944
  -V(xc)+E(xc)   XCENC  =      1524.73663495
  PAW double counting   =     63037.30338702   -62517.54917292
  entropy T*S    EENTRO =        -0.01797881
  eigenvalues    EBANDS =     -4600.78636720
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1061.19076332 eV

  energy without entropy =    -1061.17278451  energy(sigma->0) =    -1061.18177391
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2959
    SETDIJ:  cpu time      3.7942: real time      3.7957
     EDDAV:  cpu time     27.2851: real time     27.3039
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.4408: real time     31.4758

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.4780195E+02  (-0.7932700E+02)
 number of electron     761.9999967 magnetization       0.0000000
 augmentation part      -14.4193108 magnetization      -0.0765361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11739.35474501
  -exchange      EXHF   =      2070.71118068
  -V(xc)+E(xc)   XCENC  =      1528.41773720
  PAW double counting   =     63189.32133685   -62631.60255335
  entropy T*S    EENTRO =        -0.06613030
  eigenvalues    EBANDS =     -4654.08197937
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.38881567 eV

  energy without entropy =    -1013.32268538  energy(sigma->0) =    -1013.35575053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2952
    SETDIJ:  cpu time      3.6982: real time      3.6999
     EDDAV:  cpu time     27.7141: real time     27.7327
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0771: real time      0.0776
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.7869: real time     31.8079

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.6766174E+01  (-0.5064294E+02)
 number of electron     761.9999968 magnetization      -0.0000000
 augmentation part       -5.7555014 magnetization       0.0203488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11821.53655693
  -exchange      EXHF   =      2093.83325347
  -V(xc)+E(xc)   XCENC  =      1536.77765086
  PAW double counting   =     63033.12256416   -62453.69648490
  entropy T*S    EENTRO =        -0.00057676
  eigenvalues    EBANDS =     -4631.92117745
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.15498993 eV

  energy without entropy =    -1020.15441316  energy(sigma->0) =    -1020.15470154
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.2939
    SETDIJ:  cpu time      3.7544: real time      3.7562
     EDDAV:  cpu time     26.6742: real time     26.6919
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8046: real time     30.8242

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.1570871E+03  (-0.7922795E+03)
 number of electron     761.9999969 magnetization       0.0000004
 augmentation part       -0.5496879 magnetization      -0.4775967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11747.89169552
  -exchange      EXHF   =      2039.90868417
  -V(xc)+E(xc)   XCENC  =      1531.84663706
  PAW double counting   =     63390.27455165   -62871.89324804
  entropy T*S    EENTRO =        -0.05806822
  eigenvalues    EBANDS =     -4742.69532002
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1177.24212130 eV

  energy without entropy =    -1177.18405308  energy(sigma->0) =    -1177.21308719
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2952
    SETDIJ:  cpu time      3.8208: real time      3.8221
     EDDAV:  cpu time     27.0725: real time     27.0922
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0955: real time      0.0955
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2695: real time     31.3076

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.1273545E+03  (-0.2037675E+03)
 number of electron     761.9999968 magnetization      -0.0000003
 augmentation part      -13.4458441 magnetization      -0.2920155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11744.28600234
  -exchange      EXHF   =      2019.19421305
  -V(xc)+E(xc)   XCENC  =      1523.50791364
  PAW double counting   =     62889.49359200   -62362.14259818
  entropy T*S    EENTRO =        -0.01182489
  eigenvalues    EBANDS =     -4598.90927562
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1049.88764472 eV

  energy without entropy =    -1049.87581983  energy(sigma->0) =    -1049.88173227
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  32)  ---------------------------------------


    POTLOK:  cpu time      0.3163: real time      0.3164
    SETDIJ:  cpu time      3.7932: real time      3.7949
     EDDAV:  cpu time     27.3745: real time     27.3923
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5654: real time     31.5850

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.3792949E+02  (-0.3938233E+02)
 number of electron     761.9999967 magnetization       0.0000001
 augmentation part      -14.2333499 magnetization      -0.0475260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11757.16855978
  -exchange      EXHF   =      2079.28826872
  -V(xc)+E(xc)   XCENC  =      1530.20578149
  PAW double counting   =     63118.69122465   -62555.80833758
  entropy T*S    EENTRO =        -0.02846866
  eigenvalues    EBANDS =     -4650.40440394
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.95815749 eV

  energy without entropy =    -1011.92968882  energy(sigma->0) =    -1011.94392315
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2958
    SETDIJ:  cpu time      3.6979: real time      3.6993
     EDDAV:  cpu time     27.5616: real time     27.5802
       DOS:  cpu time      0.0015: real time      0.0014
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6186: real time     31.6551

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.2965177E+01  (-0.3219030E+02)
 number of electron     761.9999968 magnetization      -0.0000001
 augmentation part       -7.3928692 magnetization      -0.4267029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11830.82173863
  -exchange      EXHF   =      2094.21639778
  -V(xc)+E(xc)   XCENC  =      1538.13316879
  PAW double counting   =     62961.05540192   -62379.85996792
  entropy T*S    EENTRO =        -0.02486611
  eigenvalues    EBANDS =     -4614.95771402
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.99298057 eV

  energy without entropy =    -1008.96811446  energy(sigma->0) =    -1008.98054751
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2948
    SETDIJ:  cpu time      3.8037: real time      3.8055
     EDDAV:  cpu time     26.8421: real time     26.8598
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0065: real time     31.0427

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.1022126E+03  (-0.5218697E+03)
 number of electron     761.9999968 magnetization       0.0000004
 augmentation part       -1.9692233 magnetization      -0.4247327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11736.82995081
  -exchange      EXHF   =      2040.87831427
  -V(xc)+E(xc)   XCENC  =      1532.24994627
  PAW double counting   =     63140.37943671   -62602.59123622
  entropy T*S    EENTRO =        -0.13064369
  eigenvalues    EBANDS =     -4708.42780233
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1111.20559817 eV

  energy without entropy =    -1111.07495448  energy(sigma->0) =    -1111.14027632
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2959
    SETDIJ:  cpu time      3.8072: real time      3.8091
     EDDAV:  cpu time     27.8004: real time     27.8192
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.9827: real time     32.0035

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9941577E+02  (-0.6446432E+02)
 number of electron     761.9999967 magnetization      -0.0000003
 augmentation part      -15.2636250 magnetization      -0.0572820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11734.32920542
  -exchange      EXHF   =      2019.76488074
  -V(xc)+E(xc)   XCENC  =      1524.40448229
  PAW double counting   =     62903.35978328   -62359.40558282
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -4588.85052114
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.78982546 eV

  energy without entropy =    -1011.78982545  energy(sigma->0) =    -1011.78982545
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2960
    SETDIJ:  cpu time      3.7086: real time      3.7105
     EDDAV:  cpu time     27.1601: real time     27.1775
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2295: real time     31.2641

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.1598679E+02  (-0.2695098E+02)
 number of electron     761.9999966 magnetization       0.0000001
 augmentation part      -15.3881215 magnetization      -0.2832357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11743.83464101
  -exchange      EXHF   =      2083.59651402
  -V(xc)+E(xc)   XCENC  =      1530.86461586
  PAW double counting   =     63235.70672429   -62661.36403600
  entropy T*S    EENTRO =        -0.01147745
  eigenvalues    EBANDS =     -4664.02707582
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -995.80303848 eV

  energy without entropy =     -995.79156103  energy(sigma->0) =     -995.79729975
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  37)  ---------------------------------------


    POTLOK:  cpu time      0.3412: real time      0.3419
    SETDIJ:  cpu time      3.6941: real time      3.6955
     EDDAV:  cpu time     27.2148: real time     27.2333
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0772: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3298: real time     31.3508

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.2148052E+02  (-0.1690369E+02)
 number of electron     761.9999969 magnetization      -0.0000000
 augmentation part       -6.1261989 magnetization      -0.0263608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11805.15919107
  -exchange      EXHF   =      2093.85275412
  -V(xc)+E(xc)   XCENC  =      1537.65026269
  PAW double counting   =     63022.12872276   -62433.42073341
  entropy T*S    EENTRO =        -0.03638501
  eigenvalues    EBANDS =     -4655.56532255
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.28355485 eV

  energy without entropy =    -1017.24716984  energy(sigma->0) =    -1017.26536234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2961
    SETDIJ:  cpu time      3.7457: real time      3.7478
     EDDAV:  cpu time     26.6047: real time     26.6220
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7132: real time     30.7467

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1850234E+03  (-0.7789110E+03)
 number of electron     761.9999972 magnetization      -0.0000001
 augmentation part        3.1039695 magnetization      -0.4811284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11752.72976048
  -exchange      EXHF   =      2046.20369066
  -V(xc)+E(xc)   XCENC  =      1533.10293135
  PAW double counting   =     63185.16983983   -62659.85703117
  entropy T*S    EENTRO =        -0.11497903
  eigenvalues    EBANDS =     -4777.34798123
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1202.30695244 eV

  energy without entropy =    -1202.19197341  energy(sigma->0) =    -1202.24946292
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2964
    SETDIJ:  cpu time      3.8053: real time      3.8066
     EDDAV:  cpu time     27.4121: real time     27.4326
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5764: real time     31.6154

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.1915287E+03  (-0.1647422E+03)
 number of electron     761.9999969 magnetization       0.0000003
 augmentation part      -12.7614159 magnetization      -0.2081591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11775.89890626
  -exchange      EXHF   =      2005.73553932
  -V(xc)+E(xc)   XCENC  =      1522.72972507
  PAW double counting   =     62978.58796795   -62456.52115682
  entropy T*S    EENTRO =        -0.01013118
  eigenvalues    EBANDS =     -4508.66762854
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.77825286 eV

  energy without entropy =    -1010.76812168  energy(sigma->0) =    -1010.77318727
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2966
    SETDIJ:  cpu time      3.7954: real time      3.7975
     EDDAV:  cpu time     27.4683: real time     27.4882
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     31.5458: real time     31.5838

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.1674918E+02  (-0.9497545E+02)
 number of electron     761.9999969 magnetization       0.0000003
 augmentation part      -12.7614159 magnetization      -0.2081591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54070.84662037
  -Hartree energ DENC   =    -11764.16453527
  -exchange      EXHF   =      2071.84495503
  -V(xc)+E(xc)   XCENC  =      1527.93225608
  PAW double counting   =     63249.96221076   -62691.51720384
  entropy T*S    EENTRO =        -0.01169038
  eigenvalues    EBANDS =     -4611.34140030
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -994.02907029 eV

  energy without entropy =     -994.01737991  energy(sigma->0) =     -994.02322510
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -71.4456       2 -72.2402       3 -72.6579       4 -72.5028       5 -72.0894
       6 -72.3702       7 -73.7590       8 -71.4506       9 -64.4283      10 -71.1355
      11 -72.0363      12 -66.2377      13 -73.0709      14 -72.0865      15 -72.2089
      16 -71.9388      17 -78.0524      18 -72.2923      19 -62.3455      20 -71.2046
      21 -72.5196      22 -72.5852      23 -72.3490      24 -72.4581      25 -71.3020
      26 -72.9262      27 -72.3551      28 -72.5762      29 -72.8451      30 -72.5974
      31 -73.4478      32 -72.2485      33 -61.0679      34 -64.7549      35 -60.4503
      36 -61.7613      37 -61.0099      38 -60.3742      39 -61.6552      40 -62.9439
      41 -60.9120      42 -62.0581      43 -62.3448      44 -64.1451      45 -60.3888
      46 -60.4335      47 -62.2073      48 -62.1436      49 -60.6293      50 -62.0450
      51 -62.1407      52 -62.3381      53 -61.1991      54 -61.5110      55 -62.1115
      56 -62.1166      57 -61.8467      58 -62.3643      59 -61.8678      60 -63.7040
      61 -61.6872      62 -61.8054      63 -61.6920      64 -61.9217      65 -61.0059
      66 -60.8743      67 -61.7757      68 -60.5459      69 -61.9780      70 -62.3949
      71 -61.4974      72 -61.3920      73 -61.8159      74 -61.2092      75 -61.9203
      76 -61.6503      77 -68.2872      78 -62.0715      79 -62.2483      80 -61.4261
      81 -61.0482      82 -61.3425      83 -61.4416      84 -62.1723      85 -61.4917
      86 -62.0200      87 -61.6419      88 -61.9437      89 -59.4962      90 -62.1263
      91 -62.2573      92 -62.1223      93 -62.5297      94 -62.2493      95 -61.7965



 E-fermi :   6.6655     XC(G=0):  -9.3521     alpha+bet :-16.8580

 Fermi energy:         6.3999273697

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -34.4080      1.00000
      2     -30.6650      1.00000
      3     -30.3919      1.00000
      4     -30.1685      1.00000
      5     -30.0637      1.00000
      6     -30.0277      1.00000
      7     -29.8443      1.00000
      8     -29.7980      1.00000
      9     -29.7753      1.00000
     10     -29.7710      1.00000
     11     -29.7245      1.00000
     12     -29.6918      1.00000
     13     -29.6273      1.00000
     14     -29.6177      1.00000
     15     -29.5452      1.00000
     16     -29.5351      1.00000
     17     -29.5278      1.00000
     18     -29.5048      1.00000
     19     -29.4801      1.00000
     20     -29.4301      1.00000
     21     -29.3569      1.00000
     22     -29.2668      1.00000
     23     -29.2170      1.00000
     24     -29.2069      1.00000
     25     -29.0993      1.00000
     26     -29.0030      1.00000
     27     -28.8413      1.00000
     28     -28.8057      1.00000
     29     -28.7263      1.00000
     30     -25.4394      1.00000
     31     -25.0894      1.00000
     32     -22.9400      1.00000
     33     -19.0709      1.00000
     34     -17.6296      1.00000
     35     -17.0762      1.00000
     36     -16.6548      1.00000
     37     -16.5849      1.00000
     38     -16.5049      1.00000
     39     -16.3739      1.00000
     40     -16.3587      1.00000
     41     -16.2879      1.00000
     42     -16.2432      1.00000
     43     -16.1780      1.00000
     44     -16.1517      1.00000
     45     -15.9729      1.00000
     46     -15.8906      1.00000
     47     -15.8789      1.00000
     48     -15.7847      1.00000
     49     -15.7543      1.00000
     50     -15.7493      1.00000
     51     -15.7095      1.00000
     52     -15.6294      1.00000
     53     -15.6096      1.00000
     54     -15.5885      1.00000
     55     -15.5065      1.00000
     56     -15.4733      1.00000
     57     -15.4255      1.00000
     58     -15.3839      1.00000
     59     -15.2884      1.00000
     60     -15.2453      1.00000
     61     -15.1659      1.00000
     62     -15.1290      1.00000
     63     -15.0869      1.00000
     64     -15.0723      1.00000
     65     -14.9711      1.00000
     66     -14.9204      1.00000
     67     -14.8995      1.00000
     68     -14.8526      1.00000
     69     -14.7441      1.00000
     70     -14.6879      1.00000
     71     -14.6488      1.00000
     72     -14.5930      1.00000
     73     -14.5579      1.00000
     74     -14.4947      1.00000
     75     -14.4618      1.00000
     76     -14.3993      1.00000
     77     -14.3469      1.00000
     78     -14.2293      1.00000
     79     -14.1571      1.00000
     80     -14.0927      1.00000
     81     -14.0369      1.00000
     82     -13.9371      1.00000
     83     -13.8931      1.00000
     84     -13.7822      1.00000
     85     -13.6351      1.00000
     86     -13.6021      1.00000
     87     -13.5134      1.00000
     88     -13.4006      1.00000
     89     -13.3152      1.00000
     90     -13.2738      1.00000
     91     -13.1994      1.00000
     92     -13.0730      1.00000
     93     -12.9590      1.00000
     94     -12.9317      1.00000
     95     -12.7394      1.00000
     96     -12.5707      1.00000
     97     -12.4093      1.00000
     98     -12.0528      1.00000
     99     -11.9177      1.00000
    100     -11.8494      1.00000
    101     -11.8271      1.00000
    102     -11.7736      1.00000
    103     -11.6771      1.00000
    104     -11.6332      1.00000
    105     -11.5797      1.00000
    106     -11.5553      1.00000
    107     -11.5171      1.00000
    108     -11.4729      1.00000
    109     -11.4074      1.00000
    110     -11.3950      1.00000
    111     -11.3175      1.00000
    112     -11.3054      1.00000
    113     -11.2273      1.00000
    114     -11.2176      1.00000
    115     -11.2074      1.00000
    116     -11.1695      1.00000
    117     -11.1517      1.00000
    118     -11.1284      1.00000
    119     -11.1133      1.00000
    120     -11.0900      1.00000
    121     -11.0558      1.00000
    122     -11.0318      1.00000
    123     -11.0105      1.00000
    124     -10.9628      1.00000
    125     -10.9557      1.00000
    126     -10.9146      1.00000
    127     -10.9041      1.00000
    128     -10.8894      1.00000
    129     -10.8467      1.00000
    130     -10.8312      1.00000
    131     -10.7250      1.00000
    132     -10.7095      1.00000
    133     -10.7012      1.00000
    134     -10.5989      1.00000
    135     -10.5574      1.00000
    136     -10.4532      1.00000
    137     -10.4285      1.00000
    138     -10.2613      1.00000
    139     -10.1894      1.00000
    140     -10.1630      1.00000
    141     -10.1013      1.00000
    142     -10.0218      1.00000
    143      -9.9487      1.00000
    144      -9.8148      1.00000
    145      -9.7734      1.00000
    146      -9.7155      1.00000
    147      -9.6808      1.00000
    148      -9.6161      1.00000
    149      -9.5324      1.00000
    150      -9.5017      1.00000
    151      -9.4514      1.00000
    152      -9.3915      1.00000
    153      -9.3230      1.00000
    154      -9.3163      1.00000
    155      -9.3058      1.00000
    156      -9.2422      1.00000
    157      -9.1808      1.00000
    158      -9.1259      1.00000
    159      -9.0734      1.00000
    160      -9.0497      1.00000
    161      -8.9903      1.00000
    162      -8.9634      1.00000
    163      -8.9568      1.00000
    164      -8.9143      1.00000
    165      -8.9092      1.00000
    166      -8.8432      1.00000
    167      -8.7871      1.00000
    168      -8.7488      1.00000
    169      -8.6878      1.00000
    170      -8.6742      1.00000
    171      -8.5780      1.00000
    172      -8.5567      1.00000
    173      -8.4598      1.00000
    174      -8.3597      1.00000
    175      -8.3324      1.00000
    176      -8.2173      1.00000
    177      -8.1113      1.00000
    178      -8.0282      1.00000
    179      -7.9446      1.00000
    180      -7.6756      1.00000
    181      -7.5862      1.00000
    182      -7.4313      1.00000
    183      -7.2135      1.00000
    184      -7.0522      1.00000
    185      -7.0324      1.00000
    186      -6.6538      1.00000
    187      -6.5456      1.00000
    188      -6.1687      1.00000
    189      -5.0629      1.00000
    190      -4.9994      1.00000
    191      -4.8443      1.00000
    192      -2.0622      1.00000
    193      -1.6147      1.00000
    194      -1.3440      1.00000
    195      -0.3037      1.00000
    196      -0.1633      1.00000
    197      -0.0836      1.00000
    198      -0.0252      1.00000
    199       0.0094      1.00000
    200       0.1266      1.00000
    201       0.1624      1.00000
    202       0.3187      1.00000
    203       0.4103      1.00000
    204       0.4735      1.00000
    205       0.5231      1.00000
    206       0.5428      1.00000
    207       0.5912      1.00000
    208       0.6227      1.00000
    209       0.6835      1.00000
    210       0.7443      1.00000
    211       0.7558      1.00000
    212       0.7974      1.00000
    213       0.8228      1.00000
    214       0.8851      1.00000
    215       0.8971      1.00000
    216       0.9411      1.00000
    217       0.9796      1.00000
    218       0.9850      1.00000
    219       1.0242      1.00000
    220       1.0425      1.00000
    221       1.0533      1.00000
    222       1.0704      1.00000
    223       1.1030      1.00000
    224       1.1344      1.00000
    225       1.1486      1.00000
    226       1.1653      1.00000
    227       1.2274      1.00000
    228       1.2365      1.00000
    229       1.2517      1.00000
    230       1.2688      1.00000
    231       1.3192      1.00000
    232       1.3277      1.00000
    233       1.3436      1.00000
    234       1.3654      1.00000
    235       1.4033      1.00000
    236       1.4269      1.00000
    237       1.4611      1.00000
    238       1.4798      1.00000
    239       1.5090      1.00000
    240       1.5149      1.00000
    241       1.5710      1.00000
    242       1.5845      1.00000
    243       1.6247      1.00000
    244       1.6317      1.00000
    245       1.6733      1.00000
    246       1.6833      1.00000
    247       1.7158      1.00000
    248       1.7514      1.00000
    249       1.7624      1.00000
    250       1.8028      1.00000
    251       1.8190      1.00000
    252       1.8388      1.00000
    253       1.8861      1.00000
    254       1.9255      1.00000
    255       1.9338      1.00000
    256       1.9708      1.00000
    257       1.9966      1.00000
    258       2.0654      1.00000
    259       2.0832      1.00000
    260       2.0974      1.00000
    261       2.1204      1.00000
    262       2.1344      1.00000
    263       2.1467      1.00000
    264       2.1710      1.00000
    265       2.2412      1.00000
    266       2.2577      1.00000
    267       2.2678      1.00000
    268       2.3075      1.00000
    269       2.3484      1.00000
    270       2.3639      1.00000
    271       2.3944      1.00000
    272       2.4083      1.00000
    273       2.4185      1.00000
    274       2.4602      1.00000
    275       2.4842      1.00000
    276       2.5147      1.00000
    277       2.5427      1.00000
    278       2.5751      1.00000
    279       2.5885      1.00000
    280       2.6277      1.00000
    281       2.6316      1.00000
    282       2.6751      1.00000
    283       2.7068      1.00000
    284       2.7420      1.00000
    285       2.7701      1.00000
    286       2.7950      1.00000
    287       2.8173      1.00000
    288       2.8209      1.00000
    289       2.8335      1.00000
    290       2.8706      1.00000
    291       2.8729      1.00000
    292       2.9281      1.00000
    293       2.9391      1.00000
    294       2.9785      1.00000
    295       2.9980      1.00000
    296       3.0335      1.00000
    297       3.0610      1.00000
    298       3.0832      1.00000
    299       3.1190      1.00000
    300       3.1296      1.00000
    301       3.1326      1.00000
    302       3.1625      1.00000
    303       3.1658      1.00000
    304       3.2105      1.00000
    305       3.2148      1.00000
    306       3.2503      1.00000
    307       3.2652      1.00000
    308       3.2814      1.00000
    309       3.2934      1.00000
    310       3.3130      1.00000
    311       3.3440      1.00000
    312       3.3545      1.00000
    313       3.3822      1.00000
    314       3.4040      1.00000
    315       3.4168      1.00000
    316       3.4402      1.00000
    317       3.5076      1.00000
    318       3.5102      1.00000
    319       3.5184      1.00000
    320       3.5384      1.00000
    321       3.5514      1.00000
    322       3.5840      1.00000
    323       3.5889      1.00000
    324       3.6239      1.00000
    325       3.6481      1.00000
    326       3.6848      1.00000
    327       3.6908      1.00000
    328       3.7193      1.00000
    329       3.7295      1.00000
    330       3.7489      1.00000
    331       3.7944      1.00000
    332       3.8043      1.00000
    333       3.8416      1.00000
    334       3.8494      1.00000
    335       3.8764      1.00000
    336       3.8863      1.00000
    337       3.8995      1.00000
    338       3.9446      1.00000
    339       3.9663      1.00000
    340       3.9691      1.00000
    341       3.9755      1.00000
    342       4.0035      1.00000
    343       4.0305      1.00000
    344       4.0378      1.00000
    345       4.0825      1.00000
    346       4.1091      1.00000
    347       4.1631      1.00000
    348       4.1880      1.00000
    349       4.2168      1.00000
    350       4.2245      1.00000
    351       4.2524      1.00000
    352       4.2908      1.00000
    353       4.3280      1.00000
    354       4.3856      1.00000
    355       4.4014      1.00000
    356       4.4201      1.00000
    357       4.4391      1.00000
    358       4.4719      1.00000
    359       4.4783      1.00000
    360       4.5264      1.00000
    361       4.5610      1.00000
    362       4.6104      1.00000
    363       4.6450      1.00000
    364       4.6951      1.00000
    365       4.7312      1.00000
    366       4.7390      1.00000
    367       4.7765      1.00000
    368       4.8456      1.00000
    369       4.8525      1.00000
    370       4.9024      1.00000
    371       4.9282      1.00000
    372       4.9746      1.00000
    373       5.0195      1.00000
    374       5.0609      1.00000
    375       5.1784      1.00000
    376       5.2338      1.00000
    377       5.2877      1.00000
    378       5.3854      1.00000
    379       5.7125      1.00000
    380       5.9099      1.00000
    381       6.3300      0.97610
    382       6.4699      0.02390
    383       6.8709      0.00000
    384       7.2761      0.00000
    385       7.4153      0.00000
    386       8.3287      0.00000
    387       8.8692      0.00000
    388       8.8836      0.00000
    389       8.9057      0.00000
    390       8.9969      0.00000
    391       9.0243      0.00000
    392       9.0453      0.00000
    393       9.0670      0.00000
    394       9.1129      0.00000
    395       9.1628      0.00000
    396       9.1996      0.00000
    397       9.2586      0.00000
    398       9.2740      0.00000
    399       9.3186      0.00000
    400       9.3984      0.00000
    401       9.4664      0.00000
    402       9.5001      0.00000
    403       9.5174      0.00000
    404       9.5547      0.00000
    405       9.5994      0.00000
    406       9.6017      0.00000
    407       9.6423      0.00000
    408       9.6629      0.00000
    409       9.6801      0.00000
    410       9.6934      0.00000
    411       9.7011      0.00000
    412       9.7268      0.00000
    413       9.7336      0.00000
    414       9.7617      0.00000
    415       9.7938      0.00000
    416       9.8008      0.00000
    417       9.8132      0.00000
    418       9.8223      0.00000
    419       9.8414      0.00000
    420       9.8489      0.00000
    421       9.8521      0.00000
    422       9.8851      0.00000
    423       9.9091      0.00000
    424       9.9115      0.00000
    425       9.9500      0.00000
    426       9.9631      0.00000
    427       9.9808      0.00000
    428       9.9915      0.00000
    429      10.0051      0.00000
    430      10.0218      0.00000
    431      10.0414      0.00000
    432      10.0539      0.00000
    433      10.0767      0.00000
    434      10.0842      0.00000
    435      10.0990      0.00000
    436      10.1101      0.00000
    437      10.1139      0.00000
    438      10.1189      0.00000
    439      10.1543      0.00000
    440      10.1636      0.00000
    441      10.1742      0.00000
    442      10.2000      0.00000
    443      10.2200      0.00000
    444      10.2399      0.00000
    445      10.2505      0.00000
    446      10.2695      0.00000
    447      10.2815      0.00000
    448      10.3326      0.00000
    449      10.3459      0.00000
    450      10.3601      0.00000
    451      10.3950      0.00000
    452      10.4248      0.00000
    453      10.4681      0.00000
    454      10.4975      0.00000
    455      10.5397      0.00000
    456      10.6693      0.00000
    457      10.8731      0.00000
    458      10.9010      0.00000
    459      10.9845      0.00000
    460      11.0609      0.00000
    461      11.1523      0.00000
    462      11.2396      0.00000
    463      11.3566      0.00000
    464      11.5086      0.00000
 Fermi energy:         6.6654962392

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -34.9603      1.00000
      2     -30.6498      1.00000
      3     -30.3878      1.00000
      4     -30.1725      1.00000
      5     -30.0617      1.00000
      6     -30.0291      1.00000
      7     -29.8458      1.00000
      8     -29.7976      1.00000
      9     -29.7781      1.00000
     10     -29.7695      1.00000
     11     -29.7279      1.00000
     12     -29.6867      1.00000
     13     -29.6305      1.00000
     14     -29.6119      1.00000
     15     -29.5422      1.00000
     16     -29.5275      1.00000
     17     -29.5264      1.00000
     18     -29.4905      1.00000
     19     -29.4736      1.00000
     20     -29.4308      1.00000
     21     -29.3513      1.00000
     22     -29.2709      1.00000
     23     -29.2182      1.00000
     24     -29.2103      1.00000
     25     -29.0632      1.00000
     26     -28.9817      1.00000
     27     -28.8483      1.00000
     28     -28.8124      1.00000
     29     -28.7242      1.00000
     30     -25.4790      1.00000
     31     -25.3106      1.00000
     32     -22.9733      1.00000
     33     -19.1977      1.00000
     34     -17.9561      1.00000
     35     -17.6289      1.00000
     36     -16.9453      1.00000
     37     -16.6507      1.00000
     38     -16.6011      1.00000
     39     -16.4700      1.00000
     40     -16.4365      1.00000
     41     -16.3369      1.00000
     42     -16.2551      1.00000
     43     -16.1691      1.00000
     44     -16.1570      1.00000
     45     -16.0777      1.00000
     46     -15.9953      1.00000
     47     -15.8796      1.00000
     48     -15.8654      1.00000
     49     -15.7698      1.00000
     50     -15.7652      1.00000
     51     -15.7099      1.00000
     52     -15.6913      1.00000
     53     -15.6295      1.00000
     54     -15.6029      1.00000
     55     -15.5505      1.00000
     56     -15.4682      1.00000
     57     -15.4599      1.00000
     58     -15.3832      1.00000
     59     -15.2994      1.00000
     60     -15.2488      1.00000
     61     -15.1743      1.00000
     62     -15.1298      1.00000
     63     -15.0783      1.00000
     64     -15.0674      1.00000
     65     -14.9624      1.00000
     66     -14.9260      1.00000
     67     -14.9002      1.00000
     68     -14.8579      1.00000
     69     -14.7636      1.00000
     70     -14.6967      1.00000
     71     -14.6682      1.00000
     72     -14.6137      1.00000
     73     -14.5789      1.00000
     74     -14.5332      1.00000
     75     -14.4640      1.00000
     76     -14.4048      1.00000
     77     -14.3457      1.00000
     78     -14.2276      1.00000
     79     -14.1721      1.00000
     80     -14.0850      1.00000
     81     -14.0261      1.00000
     82     -13.9362      1.00000
     83     -13.8838      1.00000
     84     -13.8049      1.00000
     85     -13.6268      1.00000
     86     -13.6007      1.00000
     87     -13.5127      1.00000
     88     -13.3989      1.00000
     89     -13.3126      1.00000
     90     -13.2623      1.00000
     91     -13.1960      1.00000
     92     -13.0695      1.00000
     93     -12.9681      1.00000
     94     -12.9197      1.00000
     95     -12.7282      1.00000
     96     -12.5732      1.00000
     97     -12.3777      1.00000
     98     -12.0472      1.00000
     99     -11.9062      1.00000
    100     -11.8305      1.00000
    101     -11.7719      1.00000
    102     -11.7247      1.00000
    103     -11.6522      1.00000
    104     -11.6046      1.00000
    105     -11.5744      1.00000
    106     -11.5453      1.00000
    107     -11.4744      1.00000
    108     -11.4101      1.00000
    109     -11.3902      1.00000
    110     -11.3273      1.00000
    111     -11.3163      1.00000
    112     -11.2329      1.00000
    113     -11.2230      1.00000
    114     -11.2063      1.00000
    115     -11.1730      1.00000
    116     -11.1478      1.00000
    117     -11.1338      1.00000
    118     -11.1080      1.00000
    119     -11.1005      1.00000
    120     -11.0522      1.00000
    121     -11.0416      1.00000
    122     -11.0085      1.00000
    123     -10.9872      1.00000
    124     -10.9493      1.00000
    125     -10.9298      1.00000
    126     -10.9027      1.00000
    127     -10.8827      1.00000
    128     -10.8448      1.00000
    129     -10.8281      1.00000
    130     -10.7472      1.00000
    131     -10.7150      1.00000
    132     -10.6985      1.00000
    133     -10.6302      1.00000
    134     -10.5816      1.00000
    135     -10.5338      1.00000
    136     -10.4334      1.00000
    137     -10.3821      1.00000
    138     -10.2581      1.00000
    139     -10.1739      1.00000
    140     -10.1307      1.00000
    141     -10.0713      1.00000
    142      -9.9544      1.00000
    143      -9.9036      1.00000
    144      -9.8128      1.00000
    145      -9.7819      1.00000
    146      -9.7154      1.00000
    147      -9.6697      1.00000
    148      -9.6048      1.00000
    149      -9.5293      1.00000
    150      -9.4767      1.00000
    151      -9.4516      1.00000
    152      -9.3870      1.00000
    153      -9.3202      1.00000
    154      -9.3168      1.00000
    155      -9.2891      1.00000
    156      -9.2385      1.00000
    157      -9.1746      1.00000
    158      -9.1246      1.00000
    159      -9.0681      1.00000
    160      -9.0477      1.00000
    161      -8.9839      1.00000
    162      -8.9609      1.00000
    163      -8.9456      1.00000
    164      -8.9218      1.00000
    165      -8.9085      1.00000
    166      -8.8412      1.00000
    167      -8.7809      1.00000
    168      -8.7491      1.00000
    169      -8.6866      1.00000
    170      -8.6763      1.00000
    171      -8.5779      1.00000
    172      -8.5504      1.00000
    173      -8.4583      1.00000
    174      -8.3568      1.00000
    175      -8.3371      1.00000
    176      -8.2145      1.00000
    177      -8.1117      1.00000
    178      -8.0375      1.00000
    179      -7.9526      1.00000
    180      -7.6878      1.00000
    181      -7.5784      1.00000
    182      -7.4511      1.00000
    183      -7.2745      1.00000
    184      -7.1450      1.00000
    185      -7.1011      1.00000
    186      -6.6990      1.00000
    187      -6.5914      1.00000
    188      -6.2532      1.00000
    189      -5.1154      1.00000
    190      -5.0627      1.00000
    191      -4.9047      1.00000
    192      -2.2045      1.00000
    193      -1.6969      1.00000
    194      -1.6157      1.00000
    195      -0.2869      1.00000
    196      -0.1354      1.00000
    197      -0.0433      1.00000
    198       0.0067      1.00000
    199       0.0930      1.00000
    200       0.1485      1.00000
    201       0.2454      1.00000
    202       0.3183      1.00000
    203       0.4413      1.00000
    204       0.4741      1.00000
    205       0.5034      1.00000
    206       0.5334      1.00000
    207       0.5922      1.00000
    208       0.6263      1.00000
    209       0.6779      1.00000
    210       0.6898      1.00000
    211       0.7243      1.00000
    212       0.7507      1.00000
    213       0.7818      1.00000
    214       0.8588      1.00000
    215       0.9083      1.00000
    216       0.9122      1.00000
    217       0.9594      1.00000
    218       0.9839      1.00000
    219       1.0090      1.00000
    220       1.0454      1.00000
    221       1.0510      1.00000
    222       1.0747      1.00000
    223       1.0914      1.00000
    224       1.1348      1.00000
    225       1.1421      1.00000
    226       1.1755      1.00000
    227       1.2185      1.00000
    228       1.2230      1.00000
    229       1.2451      1.00000
    230       1.2607      1.00000
    231       1.3090      1.00000
    232       1.3301      1.00000
    233       1.3337      1.00000
    234       1.3637      1.00000
    235       1.4198      1.00000
    236       1.4403      1.00000
    237       1.4442      1.00000
    238       1.4810      1.00000
    239       1.4967      1.00000
    240       1.5257      1.00000
    241       1.5585      1.00000
    242       1.5884      1.00000
    243       1.6073      1.00000
    244       1.6438      1.00000
    245       1.6650      1.00000
    246       1.6952      1.00000
    247       1.7184      1.00000
    248       1.7540      1.00000
    249       1.7623      1.00000
    250       1.8041      1.00000
    251       1.8172      1.00000
    252       1.8410      1.00000
    253       1.8861      1.00000
    254       1.9139      1.00000
    255       1.9499      1.00000
    256       1.9801      1.00000
    257       2.0245      1.00000
    258       2.0703      1.00000
    259       2.0828      1.00000
    260       2.1003      1.00000
    261       2.1287      1.00000
    262       2.1410      1.00000
    263       2.1717      1.00000
    264       2.2089      1.00000
    265       2.2329      1.00000
    266       2.2546      1.00000
    267       2.2660      1.00000
    268       2.3044      1.00000
    269       2.3416      1.00000
    270       2.3560      1.00000
    271       2.4078      1.00000
    272       2.4186      1.00000
    273       2.4293      1.00000
    274       2.4722      1.00000
    275       2.4925      1.00000
    276       2.5171      1.00000
    277       2.5424      1.00000
    278       2.5728      1.00000
    279       2.6178      1.00000
    280       2.6424      1.00000
    281       2.6714      1.00000
    282       2.6991      1.00000
    283       2.7137      1.00000
    284       2.7410      1.00000
    285       2.7637      1.00000
    286       2.7987      1.00000
    287       2.8161      1.00000
    288       2.8273      1.00000
    289       2.8692      1.00000
    290       2.8709      1.00000
    291       2.9269      1.00000
    292       2.9406      1.00000
    293       2.9673      1.00000
    294       3.0081      1.00000
    295       3.0320      1.00000
    296       3.0561      1.00000
    297       3.0637      1.00000
    298       3.0868      1.00000
    299       3.1187      1.00000
    300       3.1337      1.00000
    301       3.1536      1.00000
    302       3.1777      1.00000
    303       3.2035      1.00000
    304       3.2165      1.00000
    305       3.2351      1.00000
    306       3.2515      1.00000
    307       3.2786      1.00000
    308       3.3026      1.00000
    309       3.3096      1.00000
    310       3.3280      1.00000
    311       3.3464      1.00000
    312       3.3882      1.00000
    313       3.4024      1.00000
    314       3.4185      1.00000
    315       3.4420      1.00000
    316       3.4915      1.00000
    317       3.5115      1.00000
    318       3.5273      1.00000
    319       3.5293      1.00000
    320       3.5579      1.00000
    321       3.5841      1.00000
    322       3.6028      1.00000
    323       3.6180      1.00000
    324       3.6389      1.00000
    325       3.6809      1.00000
    326       3.6931      1.00000
    327       3.7276      1.00000
    328       3.7502      1.00000
    329       3.7544      1.00000
    330       3.7796      1.00000
    331       3.8095      1.00000
    332       3.8437      1.00000
    333       3.8554      1.00000
    334       3.8711      1.00000
    335       3.8876      1.00000
    336       3.9051      1.00000
    337       3.9509      1.00000
    338       3.9556      1.00000
    339       3.9805      1.00000
    340       3.9953      1.00000
    341       4.0011      1.00000
    342       4.0357      1.00000
    343       4.0370      1.00000
    344       4.0723      1.00000
    345       4.1232      1.00000
    346       4.1802      1.00000
    347       4.1954      1.00000
    348       4.2177      1.00000
    349       4.2328      1.00000
    350       4.2437      1.00000
    351       4.2933      1.00000
    352       4.3295      1.00000
    353       4.3656      1.00000
    354       4.3933      1.00000
    355       4.4252      1.00000
    356       4.4376      1.00000
    357       4.4807      1.00000
    358       4.4884      1.00000
    359       4.5254      1.00000
    360       4.5716      1.00000
    361       4.6101      1.00000
    362       4.6477      1.00000
    363       4.6992      1.00000
    364       4.7426      1.00000
    365       4.7467      1.00000
    366       4.7825      1.00000
    367       4.8433      1.00000
    368       4.8515      1.00000
    369       4.8931      1.00000
    370       4.9272      1.00000
    371       4.9865      1.00000
    372       5.0043      1.00000
    373       5.0514      1.00000
    374       5.1391      1.00000
    375       5.2248      1.00000
    376       5.2866      1.00000
    377       5.3149      1.00000
    378       5.4419      1.00000
    379       5.7684      1.00000
    380       6.1704      1.00000
    381       6.6086      0.94636
    382       6.7224      0.05364
    383       6.9433      0.00000
    384       7.0243      0.00000
    385       7.1152      0.00000
    386       7.6052      0.00000
    387       8.0582      0.00000
    388       8.8955      0.00000
    389       9.0037      0.00000
    390       9.0273      0.00000
    391       9.0355      0.00000
    392       9.1046      0.00000
    393       9.1321      0.00000
    394       9.1665      0.00000
    395       9.1981      0.00000
    396       9.2371      0.00000
    397       9.2816      0.00000
    398       9.3058      0.00000
    399       9.3506      0.00000
    400       9.4870      0.00000
    401       9.5212      0.00000
    402       9.5269      0.00000
    403       9.5534      0.00000
    404       9.5765      0.00000
    405       9.5847      0.00000
    406       9.6264      0.00000
    407       9.6581      0.00000
    408       9.6724      0.00000
    409       9.6819      0.00000
    410       9.7192      0.00000
    411       9.7205      0.00000
    412       9.7604      0.00000
    413       9.7978      0.00000
    414       9.8093      0.00000
    415       9.8157      0.00000
    416       9.8388      0.00000
    417       9.8512      0.00000
    418       9.8672      0.00000
    419       9.8862      0.00000
    420       9.9105      0.00000
    421       9.9151      0.00000
    422       9.9413      0.00000
    423       9.9656      0.00000
    424       9.9691      0.00000
    425       9.9790      0.00000
    426      10.0039      0.00000
    427      10.0219      0.00000
    428      10.0238      0.00000
    429      10.0461      0.00000
    430      10.0474      0.00000
    431      10.0705      0.00000
    432      10.0794      0.00000
    433      10.1043      0.00000
    434      10.1243      0.00000
    435      10.1307      0.00000
    436      10.1356      0.00000
    437      10.1429      0.00000
    438      10.1551      0.00000
    439      10.1765      0.00000
    440      10.1794      0.00000
    441      10.1941      0.00000
    442      10.2070      0.00000
    443      10.2512      0.00000
    444      10.2664      0.00000
    445      10.2710      0.00000
    446      10.3194      0.00000
    447      10.3310      0.00000
    448      10.3468      0.00000
    449      10.3770      0.00000
    450      10.3883      0.00000
    451      10.4268      0.00000
    452      10.4755      0.00000
    453      10.5073      0.00000
    454      10.5374      0.00000
    455      10.6103      0.00000
    456      10.7389      0.00000
    457      10.8428      0.00000
    458      10.9422      0.00000
    459      10.9732      0.00000
    460      11.0039      0.00000
    461      11.0741      0.00000
    462      11.2098      0.00000
    463      11.3171      0.00000
    464      11.4631      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.575 -16.014  -0.025  -0.029  -0.032   0.016   0.018   0.025
-16.014   7.802   0.012   0.015   0.015  -0.010  -0.011  -0.012
 -0.025   0.012  10.357   0.008   0.001  -5.295  -0.007  -0.002
 -0.029   0.015   0.008  10.356   0.012  -0.007  -5.297  -0.006
 -0.032   0.015   0.001   0.012  10.356  -0.002  -0.006  -5.297
  0.016  -0.010  -5.295  -0.007  -0.002  14.171   0.005   0.002
  0.018  -0.011  -0.007  -5.297  -0.006   0.005  14.175   0.002
  0.025  -0.012  -0.002  -0.006  -5.297   0.002   0.002  14.176
  0.001  -0.000  -0.008   0.000  -0.008   0.005  -0.001   0.004
  0.005  -0.002  -0.009  -0.008   0.000   0.004   0.004  -0.001
  0.000   0.000   0.004  -0.010   0.006  -0.002   0.005  -0.004
  0.006  -0.003   0.000  -0.007  -0.008  -0.001   0.005   0.004
  0.000   0.000   0.007   0.000  -0.009  -0.004   0.000   0.007
 -0.003   0.001   0.015  -0.001   0.016  -0.011   0.001  -0.008
 -0.010   0.004   0.016   0.016  -0.001  -0.008  -0.008   0.001
 -0.000  -0.001  -0.008   0.020  -0.011   0.004  -0.010   0.008
 -0.011   0.006  -0.001   0.015   0.016   0.001  -0.011  -0.008
 -0.001  -0.000  -0.014  -0.000   0.019   0.008  -0.000  -0.014
 -0.000   0.000   0.012  -0.004  -0.001  -0.005   0.003  -0.001
 -0.009   0.005  -0.007  -0.005  -0.008   0.008   0.005   0.008
 -0.002   0.001   0.008   0.002  -0.003  -0.004  -0.000   0.003
  0.004  -0.002   0.005  -0.012   0.003  -0.005   0.001  -0.003
 -0.005   0.002  -0.003  -0.006   0.008   0.003   0.008  -0.004
 -0.000  -0.000  -0.002   0.000  -0.001   0.001  -0.000   0.002
  0.005  -0.003  -0.000   0.002  -0.012  -0.001  -0.002   0.004
 -0.000   0.000   0.012  -0.004  -0.001  -0.004   0.003  -0.001
 -0.009   0.005  -0.006  -0.005  -0.008   0.007   0.005   0.008
 -0.002   0.001   0.008   0.002  -0.003  -0.004  -0.000   0.003
  0.004  -0.002   0.005  -0.012   0.003  -0.004   0.001  -0.003
 -0.005   0.002  -0.003  -0.006   0.008   0.003   0.008  -0.004
 -0.000  -0.000  -0.002   0.000  -0.001   0.001  -0.000   0.002
  0.005  -0.002  -0.000   0.002  -0.011  -0.001  -0.002   0.004
 pseudopotential strength for first ion, spin component:           2
 21.504 -15.956  -0.025  -0.029  -0.031   0.016   0.017   0.025
-15.956   7.756   0.012   0.014   0.014  -0.009  -0.011  -0.012
 -0.025   0.012  10.304   0.003   0.001  -5.256  -0.004  -0.002
 -0.029   0.014   0.003  10.304  -0.002  -0.004  -5.258   0.001
 -0.031   0.014   0.001  -0.002  10.310  -0.002   0.001  -5.261
  0.016  -0.009  -5.256  -0.004  -0.002  14.147   0.005   0.002
  0.017  -0.011  -0.004  -5.258   0.001   0.005  14.150   0.001
  0.025  -0.012  -0.002   0.001  -5.261   0.002   0.001  14.151
  0.001  -0.000  -0.007   0.001  -0.008   0.005  -0.001   0.004
  0.002  -0.001  -0.009  -0.008   0.001   0.004   0.004  -0.001
  0.000   0.000   0.004  -0.010   0.005  -0.002   0.005  -0.004
 -0.001   0.001   0.001  -0.008  -0.009  -0.001   0.005   0.004
  0.002  -0.001   0.007  -0.000  -0.009  -0.004   0.000   0.007
 -0.002   0.000   0.015  -0.002   0.015  -0.011   0.001  -0.008
 -0.005   0.001   0.016   0.016  -0.002  -0.008  -0.008   0.001
 -0.000  -0.001  -0.008   0.019  -0.010   0.004  -0.009   0.007
  0.001  -0.001  -0.002   0.016   0.017   0.001  -0.012  -0.009
 -0.004   0.001  -0.014   0.000   0.019   0.008  -0.000  -0.013
 -0.000   0.000   0.010   0.003  -0.003  -0.000  -0.004   0.002
 -0.011   0.005   0.005   0.006   0.006  -0.006  -0.006  -0.007
 -0.001   0.001   0.006   0.001   0.003  -0.001   0.002  -0.004
  0.003  -0.002  -0.003  -0.016   0.001   0.003   0.002  -0.000
 -0.004   0.002   0.003  -0.001   0.006  -0.004   0.000  -0.002
  0.001  -0.001   0.002   0.001  -0.007  -0.004  -0.000   0.006
  0.005  -0.002  -0.005  -0.005  -0.009   0.002   0.005   0.002
 -0.000   0.000   0.009   0.003  -0.003  -0.000  -0.004   0.002
 -0.011   0.005   0.005   0.006   0.006  -0.006  -0.006  -0.007
 -0.001   0.001   0.006   0.001   0.003  -0.001   0.002  -0.004
  0.003  -0.002  -0.003  -0.015   0.001   0.003   0.002  -0.000
 -0.004   0.002   0.003  -0.001   0.006  -0.004   0.000  -0.002
  0.001  -0.001   0.002   0.001  -0.007  -0.004  -0.000   0.006
  0.005  -0.002  -0.005  -0.005  -0.008   0.002   0.005   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.926  -0.255  -0.003  -0.003  -0.003   0.000  -0.000  -0.001  -0.000  -0.000   0.003   0.000  -0.002   0.001   0.001   0.000
 -0.255   0.764  -0.015  -0.021  -0.036   0.003   0.007   0.015   0.018   0.063  -0.002   0.046   0.005   0.003   0.015  -0.001
 -0.003  -0.015   2.060   0.001  -0.001  -0.060  -0.001  -0.002  -0.032  -0.021  -0.000  -0.036  -0.001  -0.002  -0.001  -0.000
 -0.003  -0.021   0.001   2.059   0.000  -0.002  -0.060  -0.003  -0.038  -0.009   0.009  -0.035   0.003  -0.002   0.001   0.001
 -0.003  -0.036  -0.001   0.000   2.063  -0.002  -0.002  -0.063  -0.008  -0.036  -0.008  -0.011   0.014   0.001  -0.001  -0.001
  0.000   0.003  -0.060  -0.002  -0.002   0.017   0.001   0.000   0.019   0.012   0.001   0.021   0.000   0.004   0.002   0.000
 -0.000   0.007  -0.001  -0.060  -0.002   0.001   0.017   0.001   0.021   0.005  -0.003   0.020  -0.001   0.004   0.001  -0.001
 -0.001   0.015  -0.002  -0.003  -0.063   0.000   0.001   0.017   0.004   0.021   0.002   0.007  -0.004   0.000   0.004   0.000
 -0.000   0.018  -0.032  -0.038  -0.008   0.019   0.021   0.004   0.775   0.062  -0.010   0.042  -0.052   0.159   0.014  -0.002
 -0.000   0.063  -0.021  -0.009  -0.036   0.012   0.005   0.021   0.062   0.782   0.047   0.022  -0.022   0.013   0.159   0.011
  0.003  -0.002  -0.000   0.009  -0.008   0.001  -0.003   0.002  -0.010   0.047   0.286  -0.006   0.002  -0.002   0.011   0.053
  0.000   0.046  -0.036  -0.035  -0.011   0.021   0.020   0.007   0.042   0.022  -0.006   0.781  -0.015   0.010   0.003  -0.002
 -0.002   0.005  -0.001   0.003   0.014   0.000  -0.001  -0.004  -0.052  -0.022   0.002  -0.015   0.293  -0.011  -0.005  -0.000
  0.001   0.003  -0.002  -0.002   0.001   0.004   0.004   0.000   0.159   0.013  -0.002   0.010  -0.011   0.034   0.003  -0.000
  0.001   0.015  -0.001   0.001  -0.001   0.002   0.001   0.004   0.014   0.159   0.011   0.003  -0.005   0.003   0.034   0.003
  0.000  -0.001  -0.000   0.001  -0.001   0.000  -0.001   0.000  -0.002   0.011   0.053  -0.002  -0.000  -0.000   0.003   0.010
  0.000   0.009  -0.001  -0.002  -0.000   0.004   0.004   0.001   0.010   0.004  -0.002   0.160  -0.004   0.002   0.001  -0.000
 -0.001   0.002  -0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.011  -0.005  -0.000  -0.004   0.054  -0.002  -0.001  -0.000
  0.010  -0.069   0.308   0.012  -0.032  -0.176  -0.011   0.019  -0.178  -0.123   0.013  -0.375  -0.085  -0.038  -0.020  -0.001
  0.022  -0.782   0.054   0.024   0.006  -0.052  -0.018  -0.034  -0.363  -0.812  -0.145  -0.078   0.057  -0.076  -0.180  -0.029
 -0.002  -0.095   0.156   0.065  -0.001  -0.121  -0.060  -0.000  -0.253  -0.052  -0.060  -0.458   0.013  -0.051  -0.007  -0.008
 -0.009   0.228  -0.000  -0.390  -0.036   0.014   0.213   0.031   0.446   0.050  -0.125   0.292  -0.045   0.086   0.004  -0.016
  0.016  -0.257  -0.011   0.000   0.175   0.003  -0.007  -0.128  -0.054  -0.432  -0.247   0.025  -0.006  -0.006  -0.091  -0.050
 -0.004   0.053  -0.007   0.023  -0.044   0.018  -0.006   0.015   0.061   0.029   0.004   0.075  -0.142   0.012   0.005   0.002
 -0.023   0.346  -0.081  -0.047  -0.264   0.047   0.034   0.158  -0.026   0.445  -0.068   0.083  -0.169  -0.013   0.090  -0.009
 -0.011   0.079  -0.366  -0.008   0.043   0.195   0.009  -0.022   0.186   0.129  -0.014   0.400   0.099   0.040   0.021   0.000
 -0.027   0.850  -0.067  -0.024  -0.008   0.057   0.019   0.035   0.393   0.866   0.161   0.104  -0.064   0.082   0.191   0.031
  0.002   0.109  -0.197  -0.078   0.003   0.135   0.065  -0.000   0.275   0.055   0.069   0.495  -0.016   0.055   0.007   0.009
  0.009  -0.254  -0.005   0.462   0.038  -0.013  -0.236  -0.032  -0.477  -0.057   0.137  -0.311   0.048  -0.093  -0.005   0.019
 -0.018   0.284   0.011  -0.001  -0.213  -0.003   0.008   0.141   0.060   0.469   0.267  -0.026   0.003   0.007   0.099   0.053
  0.004  -0.061   0.012  -0.025   0.048  -0.020   0.006  -0.016  -0.065  -0.030  -0.003  -0.085   0.160  -0.013  -0.006  -0.002
  0.025  -0.377   0.094   0.050   0.316  -0.052  -0.036  -0.175   0.026  -0.479   0.069  -0.095   0.188   0.013  -0.096   0.010
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001  -0.003  -0.002   0.000   0.001   0.000  -0.000  -0.000   0.001   0.003  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.002   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.003  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000  -0.000   0.000  -0.000
 -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.002  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.001   0.007  -0.002   0.013   0.005  -0.002  -0.002  -0.001  -0.008  -0.009   0.010  -0.008  -0.011  -0.000  -0.001   0.001
 -0.002  -0.019  -0.014  -0.004   0.023   0.001  -0.002  -0.005  -0.044  -0.006  -0.002  -0.011  -0.011  -0.007  -0.000  -0.000
  0.001  -0.008  -0.004   0.010   0.001  -0.002  -0.003   0.001  -0.005   0.004   0.009  -0.013   0.000   0.000   0.001   0.001
 -0.004   0.004  -0.007  -0.035   0.003   0.003   0.008   0.001   0.017   0.031  -0.012   0.020  -0.012   0.002   0.006   0.000
  0.002   0.000   0.020  -0.005   0.004  -0.006   0.000  -0.003  -0.010  -0.016   0.001  -0.009   0.020  -0.002  -0.003  -0.001
  0.002   0.014   0.014  -0.012   0.002  -0.002   0.002  -0.001   0.000  -0.003  -0.007   0.002   0.007   0.000  -0.000  -0.004
 -0.003   0.008   0.004  -0.006  -0.021   0.003   0.004   0.004   0.005   0.017  -0.012   0.024  -0.019   0.000   0.003   0.001
 -0.000  -0.006   0.002  -0.010  -0.003   0.001   0.002  -0.000   0.007   0.008  -0.007   0.007   0.010   0.000   0.001  -0.001
  0.003   0.019   0.014   0.005  -0.021  -0.001   0.001   0.005   0.040   0.004   0.002   0.008   0.012   0.006  -0.000  -0.000
 -0.000   0.007   0.005  -0.008  -0.000   0.001   0.002  -0.001   0.002  -0.008  -0.008   0.012   0.001  -0.001  -0.002  -0.001
  0.003  -0.005   0.005   0.029  -0.004  -0.002  -0.005  -0.000  -0.013  -0.024   0.007  -0.019   0.008  -0.001  -0.005  -0.000
 -0.002  -0.001  -0.018   0.006  -0.005   0.005  -0.000   0.003   0.009   0.012   0.002   0.006  -0.014   0.002   0.002   0.001
 -0.002  -0.014  -0.014   0.012  -0.001   0.002  -0.002   0.001   0.002   0.007   0.005  -0.001  -0.007   0.001   0.001   0.003
  0.002  -0.010  -0.005   0.003   0.019  -0.003  -0.003  -0.004  -0.002  -0.013   0.008  -0.021   0.016   0.000  -0.002  -0.001


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -37.28     13.83
 species Ce NT=   1 L=   0     0.990    -0.087
 species Ce NT=   1 L=   1     0.969     0.015
 species Ce NT=   1 L=   2     0.724    -0.767
 species Ce NT=   1 L=   3     0.963     0.969
 species O  NT=   2 L=   0     0.901    -0.970
 species O  NT=   2 L=   1     0.851    -0.936



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.027   5.844   0.898   0.582   9.352
    2        2.031   5.847   1.046   0.725   9.649
    3        2.027   5.843   0.979   0.617   9.465
    4        2.030   5.847   1.018   0.724   9.619
    5        2.023   5.848   0.947   0.661   9.479
    6        2.025   5.845   0.956   0.660   9.487
    7        2.026   5.831   0.918   0.658   9.434
    8        2.033   5.847   1.024   0.663   9.568
    9        2.094   5.798   0.656   0.407   8.955
   10        2.059   5.882   1.290   0.952  10.182
   11        2.030   5.856   1.039   0.719   9.644
   12        2.033   5.803   0.662   0.312   8.810
   13        2.025   5.833   0.971   0.693   9.523
   14        2.026   5.845   0.931   0.643   9.445
   15        2.027   5.842   0.961   0.660   9.490
   16        2.030   5.826   1.003   0.680   9.539
   17        2.362   5.608   0.727   2.749  11.446
   18        2.028   5.842   0.964   0.647   9.481
   19        1.989   5.788   0.703   0.320   8.800
   20        2.053   5.800   1.222   0.750   9.825
   21        2.037   5.793   1.078   0.658   9.568
   22        2.125   5.830   0.915   0.562   9.433
   23        2.030   5.851   1.021   0.743   9.645
   24        2.019   5.843   0.914   0.653   9.428
   25        2.032   5.834   0.931   0.543   9.340
   26        2.032   5.830   0.967   0.667   9.495
   27        2.068   5.811   1.372   0.913  10.164
   28        2.068   5.821   0.948   0.596   9.433
   29        2.028   5.842   0.916   0.676   9.462
   30        2.022   5.839   0.921   0.649   9.432
   31        2.047   5.846   1.001   0.718   9.612
   32        2.034   5.846   1.047   0.773   9.700
   33        1.597   3.680   0.000   0.000   5.277
   34        1.623   3.584   0.000   0.000   5.207
   35        1.577   3.539   0.000   0.000   5.116
   36        1.594   3.659   0.000   0.000   5.253
   37        1.589   3.600   0.000   0.000   5.189
   38        1.592   3.689   0.000   0.000   5.281
   39        1.591   3.626   0.000   0.000   5.216
   40        1.611   3.648   0.000   0.000   5.259
   41        1.591   3.601   0.000   0.000   5.192
   42        1.590   3.649   0.000   0.000   5.239
   43        1.589   3.645   0.000   0.000   5.234
   44        1.601   3.696   0.000   0.000   5.297
   45        1.593   3.729   0.000   0.000   5.322
   46        1.592   3.715   0.000   0.000   5.307
   47        1.588   3.612   0.000   0.000   5.200
   48        1.592   3.625   0.000   0.000   5.217
   49        1.593   3.650   0.000   0.000   5.244
   50        1.589   3.638   0.000   0.000   5.226
   51        1.592   3.608   0.000   0.000   5.200
   52        1.598   3.617   0.000   0.000   5.215
   53        1.584   3.593   0.000   0.000   5.177
   54        1.598   3.695   0.000   0.000   5.293
   55        1.591   3.611   0.000   0.000   5.203
   56        1.590   3.638   0.000   0.000   5.227
   57        1.592   3.646   0.000   0.000   5.238
   58        1.590   3.634   0.000   0.000   5.224
   59        1.588   3.626   0.000   0.000   5.214
   60        1.600   3.665   0.000   0.000   5.265
   61        1.585   3.581   0.000   0.000   5.166
   62        1.589   3.621   0.000   0.000   5.211
   63        1.595   3.700   0.000   0.000   5.295
   64        1.587   3.671   0.000   0.000   5.258
   65        1.585   3.662   0.000   0.000   5.247
   66        1.595   3.641   0.000   0.000   5.236
   67        1.589   3.635   0.000   0.000   5.223
   68        1.581   3.604   0.000   0.000   5.184
   69        1.589   3.626   0.000   0.000   5.215
   70        1.596   3.609   0.000   0.000   5.205
   71        1.590   3.687   0.000   0.000   5.278
   72        1.601   3.724   0.000   0.000   5.325
   73        1.595   3.615   0.000   0.000   5.210
   74        1.586   3.617   0.000   0.000   5.203
   75        1.601   3.633   0.000   0.000   5.234
   76        1.585   3.589   0.000   0.000   5.174
   77        1.633   3.961   0.000   0.000   5.593
   78        1.590   3.660   0.000   0.000   5.250
   79        1.596   3.599   0.000   0.000   5.195
   80        1.592   3.620   0.000   0.000   5.213
   81        1.587   3.668   0.000   0.000   5.256
   82        1.602   3.642   0.000   0.000   5.244
   83        1.584   3.579   0.000   0.000   5.163
   84        1.593   3.601   0.000   0.000   5.194
   85        1.589   3.599   0.000   0.000   5.187
   86        1.588   3.644   0.000   0.000   5.232
   87        1.588   3.631   0.000   0.000   5.219
   88        1.588   3.602   0.000   0.000   5.191
   89        1.604   3.592   0.000   0.000   5.196
   90        1.594   3.613   0.000   0.000   5.207
   91        1.597   3.633   0.000   0.000   5.229
   92        1.589   3.631   0.000   0.000   5.220
   93        1.593   3.642   0.000   0.000   5.234
   94        1.589   3.600   0.000   0.000   5.189
   95        1.588   3.619   0.000   0.000   5.207
--------------------------------------------------
tot        165.870 415.732  30.945  22.975 635.522



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.001  -0.002  -0.005   0.003  -0.003
    2        0.000   0.000   0.000  -0.010  -0.009
    3       -0.001  -0.001   0.004  -0.003  -0.000
    4       -0.000   0.001  -0.001  -0.023  -0.024
    5       -0.002   0.001  -0.005  -0.026  -0.032
    6        0.001   0.000  -0.002  -0.017  -0.017
    7        0.001  -0.000   0.002  -0.007  -0.005
    8        0.002   0.006   0.011  -0.014   0.005
    9        0.013   0.004  -0.014  -0.025  -0.023
   10        0.001   0.002  -0.001  -0.014  -0.012
   11       -0.000   0.000   0.000  -0.016  -0.016
   12        0.001  -0.005  -0.004  -0.015  -0.022
   13       -0.001  -0.000  -0.001  -0.018  -0.020
   14       -0.001  -0.001  -0.005  -0.008  -0.015
   15       -0.001  -0.000  -0.004  -0.013  -0.020
   16       -0.000  -0.001  -0.006  -0.020  -0.027
   17       -0.019   0.023   0.070  -0.386  -0.312
   18        0.000  -0.000  -0.004  -0.011  -0.015
   19       -0.002  -0.007  -0.002  -0.000  -0.011
   20       -0.000  -0.000  -0.004  -0.020  -0.024
   21        0.001   0.000   0.004  -0.005  -0.000
   22        0.008  -0.002   0.006  -0.001   0.011
   23       -0.000   0.001  -0.001  -0.014  -0.015
   24       -0.001   0.000  -0.001  -0.021  -0.023
   25       -0.000   0.002   0.006  -0.008  -0.001
   26       -0.001  -0.000  -0.003  -0.019  -0.022
   27       -0.001  -0.000   0.002  -0.012  -0.012
   28        0.001   0.002   0.010  -0.016  -0.002
   29       -0.000   0.000   0.000  -0.014  -0.014
   30       -0.001   0.000  -0.002  -0.015  -0.018
   31       -0.002  -0.000   0.000  -0.009  -0.011
   32       -0.001  -0.000  -0.000  -0.007  -0.009
   33        0.001   0.009   0.000   0.000   0.009
   34        0.002   0.106   0.000   0.000   0.107
   35        0.000   0.003   0.000   0.000   0.003
   36        0.000  -0.002   0.000   0.000  -0.002
   37       -0.000  -0.001   0.000   0.000  -0.001
   38        0.001   0.013   0.000   0.000   0.014
   39        0.000   0.004   0.000   0.000   0.004
   40        0.000  -0.009   0.000   0.000  -0.009
   41       -0.000  -0.002   0.000   0.000  -0.002
   42       -0.000  -0.001   0.000   0.000  -0.001
   43       -0.000   0.007   0.000   0.000   0.007
   44        0.000   0.003   0.000   0.000   0.003
   45        0.000  -0.005   0.000   0.000  -0.005
   46        0.002   0.020   0.000   0.000   0.022
   47       -0.000   0.002   0.000   0.000   0.002
   48       -0.000   0.007   0.000   0.000   0.007
   49        0.000   0.001   0.000   0.000   0.001
   50        0.000   0.013   0.000   0.000   0.013
   51        0.000   0.003   0.000   0.000   0.003
   52       -0.000  -0.001   0.000   0.000  -0.001
   53        0.000   0.017   0.000   0.000   0.017
   54        0.000   0.005   0.000   0.000   0.005
   55        0.000   0.015   0.000   0.000   0.015
   56        0.000   0.014   0.000   0.000   0.015
   57        0.000   0.014   0.000   0.000   0.014
   58        0.000   0.001   0.000   0.000   0.001
   59        0.000   0.011   0.000   0.000   0.011
   60        0.000   0.025   0.000   0.000   0.025
   61       -0.000  -0.003   0.000   0.000  -0.003
   62       -0.000   0.002   0.000   0.000   0.001
   63        0.001   0.021   0.000   0.000   0.022
   64        0.000   0.012   0.000   0.000   0.013
   65        0.000   0.008   0.000   0.000   0.009
   66       -0.000   0.001   0.000   0.000   0.001
   67        0.000   0.011   0.000   0.000   0.012
   68        0.000   0.014   0.000   0.000   0.014
   69        0.000  -0.001   0.000   0.000  -0.001
   70        0.000   0.001   0.000   0.000   0.001
   71        0.000   0.012   0.000   0.000   0.012
   72        0.000   0.016   0.000   0.000   0.016
   73       -0.000   0.010   0.000   0.000   0.010
   74        0.000   0.008   0.000   0.000   0.008
   75        0.000   0.001   0.000   0.000   0.001
   76        0.000   0.010   0.000   0.000   0.010
   77        0.002   0.033   0.000   0.000   0.036
   78        0.000   0.007   0.000   0.000   0.007
   79        0.001   0.033   0.000   0.000   0.033
   80       -0.000   0.000   0.000   0.000   0.000
   81        0.000   0.001   0.000   0.000   0.001
   82       -0.000   0.001   0.000   0.000   0.001
   83       -0.000   0.003   0.000   0.000   0.003
   84       -0.000  -0.008   0.000   0.000  -0.008
   85       -0.000   0.002   0.000   0.000   0.002
   86        0.000   0.008   0.000   0.000   0.008
   87        0.000   0.005   0.000   0.000   0.006
   88       -0.000  -0.005   0.000   0.000  -0.005
   89        0.001   0.191   0.000   0.000   0.192
   90        0.000   0.010   0.000   0.000   0.010
   91        0.000   0.005   0.000   0.000   0.005
   92       -0.000   0.006   0.000   0.000   0.006
   93        0.000   0.009   0.000   0.000   0.009
   94        0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.011   0.000   0.000   0.011
--------------------------------------------------
tot          0.009   0.729   0.052  -0.784   0.005

    CHARGE:  cpu time      0.0755: real time      0.0755
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.6483: real time     54.6795
    FORNL :  cpu time      0.6436: real time      0.6443
    STRESS:  cpu time      1.9473: real time      1.9485
    FORCOR:  cpu time      0.2724: real time      0.2724
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18132.94468-18025.39558-17912.91124   208.88199   109.03358   -69.75516
  Hartree  3911.62394  3960.65174  4028.35000     9.87365    38.03645    31.15985
  E(xc)   -2781.75985 -2781.81619 -2781.32639     0.97644     0.24945    -0.37131
  Local   -2082.18009 -2246.90728 -2414.64830  -205.65094  -133.09723    29.85115
  n-local   658.99179   660.31494   656.78654   -12.23687    -5.37235     7.52640
  augment  -532.61749  -529.46375  -536.64870    -5.12537     1.56059    -1.56303
  Kinetic 15634.97976 15647.88398 15628.63152     5.02878     3.38336    -8.51188
  Fock     -999.96173 -1003.64158 -1000.06754    -2.36932    -4.52736     5.58765
  -------------------------------------------------------------------------------------
  Total      36.30376    41.79838    28.33799    -0.62165     9.26650    -6.07634
  in kB      47.06498    54.18833    36.73798    -0.80592    12.01329    -7.87750
  external pressure =       46.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.357E+02 -.545E+02 -.407E+02   -.463E+02 0.561E+02 0.432E+02   -.124E+01 -.550E+00 -.873E+00   0.102E+02 -.103E-01 -.928E+00
   -.130E+02 0.438E+02 -.243E+02   0.158E+02 -.336E+02 0.279E+02   0.101E+01 -.109E+01 0.393E+00   -.397E+01 -.817E+01 -.393E+01
   0.235E+02 -.441E+02 -.109E+03   -.313E+02 0.419E+02 0.104E+03   0.131E+00 0.108E+00 0.213E+01   0.532E+01 0.424E+01 0.696E+01
   -.333E+02 -.577E+02 -.412E+01   0.468E+02 0.608E+02 0.689E+01   0.104E+01 -.204E+00 0.512E+00   -.112E+02 -.660E+00 -.419E+01
   -.532E+02 -.849E+02 -.831E+02   0.507E+02 0.100E+03 0.989E+02   0.336E+00 0.569E-01 -.103E+01   0.356E+01 -.168E+02 -.147E+02
   0.141E+03 0.537E+02 -.109E+03   -.158E+03 -.557E+02 0.122E+03   -.115E+01 0.150E+01 -.512E+00   0.184E+02 -.187E+01 -.129E+02
   0.620E+02 -.181E+02 -.168E+02   -.589E+02 0.878E+01 0.270E+02   -.840E+00 0.802E+00 0.514E-01   -.232E+01 0.735E+01 -.889E+01
   0.125E+02 -.969E+02 -.200E+02   -.728E+01 0.873E+02 0.151E+02   -.128E+01 0.494E+00 0.172E+00   -.428E+01 0.939E+01 0.728E+01
   0.234E+03 -.250E+03 -.123E+03   -.245E+03 0.255E+03 0.109E+03   -.229E+01 0.186E+01 0.396E+00   0.154E+02 -.923E+01 0.121E+02
   0.147E+02 0.614E+02 -.395E+02   -.575E+01 -.608E+02 0.319E+02   0.264E+01 0.848E+00 -.112E+01   -.948E+01 -.318E+01 0.821E+01
   -.335E+02 -.694E+02 0.542E+02   0.271E+02 0.626E+02 -.634E+02   -.235E+00 -.348E+00 0.623E+00   0.856E+01 0.934E+01 0.605E+01
   0.119E+03 0.341E+02 -.143E+02   -.117E+03 -.261E+02 0.885E+01   -.106E+01 -.310E+00 0.891E+00   -.598E+00 -.909E+01 0.457E+01
   -.452E+02 -.115E+03 0.516E+02   0.376E+02 0.115E+03 -.447E+02   0.142E+01 0.159E+01 0.451E+00   0.715E+01 0.820E+00 -.993E+01
   -.853E+02 0.331E+02 -.840E+02   0.110E+03 -.324E+02 0.115E+03   0.113E+01 0.975E+00 0.139E+01   -.277E+02 -.360E+01 -.328E+02
   0.391E+02 0.866E+02 -.811E+02   -.503E+02 -.106E+03 0.104E+03   -.218E+01 -.114E+01 0.637E+00   0.121E+02 0.226E+02 -.246E+02
   -.121E+03 -.954E+02 -.214E+02   0.141E+03 0.128E+03 0.117E+02   0.158E+01 0.173E+01 -.185E+01   -.219E+02 -.342E+02 0.129E+02
   -.243E+03 0.187E+03 -.156E+03   0.219E+03 -.165E+03 0.134E+03   0.369E+01 -.102E+01 0.104E+01   0.178E+02 -.154E+02 0.223E+02
   0.600E+02 0.439E+02 -.377E+02   -.841E+02 -.568E+02 0.440E+02   0.396E+00 0.171E+01 -.436E+00   0.243E+02 0.137E+02 -.347E+01
   0.628E+02 -.618E+02 -.129E+02   -.515E+02 0.629E+02 0.922E+01   -.521E+00 0.700E+00 0.877E+00   -.112E+02 0.551E+00 0.353E+01
   -.181E+03 -.295E+03 0.241E+03   0.175E+03 0.311E+03 -.247E+03   0.351E+01 0.356E+01 -.320E+01   0.163E+01 -.194E+02 0.818E+01
   0.215E+03 0.246E+03 0.250E+03   -.237E+03 -.233E+03 -.259E+03   -.238E+01 -.349E+01 -.319E+01   0.234E+02 -.952E+01 0.118E+02
   0.916E+02 -.781E+02 0.306E+02   -.997E+02 0.735E+02 -.463E+02   -.221E+01 0.687E+00 0.137E+01   0.806E+01 0.770E+01 0.126E+02
   0.391E+02 -.605E+02 0.240E+02   -.358E+02 0.625E+02 -.112E+02   -.715E+00 0.109E+01 -.106E+01   -.485E+01 -.104E+01 -.110E+02
   -.154E+02 -.465E+02 0.879E+02   0.358E+01 0.493E+02 -.802E+02   0.395E+00 -.128E-01 -.310E+00   0.118E+02 -.225E+01 -.832E+01
   0.629E+02 0.101E+03 0.420E+02   -.650E+02 -.103E+03 -.262E+02   -.754E+00 -.926E+00 -.837E+00   0.243E+00 0.897E+00 -.120E+02
   -.531E+02 0.534E+02 0.182E+02   0.838E+02 -.898E+02 -.247E+02   0.848E+00 -.161E+01 -.660E+00   -.316E+02 0.399E+02 0.896E+01
   -.290E+03 0.544E+02 0.137E+03   0.323E+03 -.629E+02 -.169E+03   0.507E+01 0.121E+01 -.240E+01   -.324E+02 0.202E+01 0.295E+02
   -.326E+01 0.194E+03 0.114E+03   0.128E+02 -.221E+03 -.136E+03   0.563E+00 -.274E+01 -.168E+01   -.999E+01 0.300E+02 0.227E+02
   0.140E+02 -.287E+02 0.190E+02   0.350E+00 0.327E+02 -.844E+01   -.596E+00 0.109E+01 0.118E+01   -.127E+02 -.743E+01 -.123E+02
   -.589E+02 0.872E+02 0.882E+02   0.554E+02 -.881E+02 -.845E+02   0.100E+01 -.363E+00 -.181E+00   0.188E+01 -.145E+00 -.549E+01
   -.116E+02 0.521E+02 0.842E+01   -.181E+00 -.543E+02 -.739E+01   0.289E+00 -.323E+00 -.351E+00   0.109E+02 0.222E+01 -.219E+01
   -.663E+02 0.604E+01 0.967E+01   0.809E+02 -.125E+02 0.155E+01   0.110E+01 -.549E+00 0.743E+00   -.131E+02 0.855E+01 -.123E+02
   -.420E+02 0.618E+02 0.625E+02   0.631E+02 -.484E+02 -.850E+02   -.611E+00 0.495E+01 0.354E+01   -.203E+02 -.186E+02 0.170E+02
   -.691E+02 0.108E+03 -.400E+02   0.892E+02 -.137E+03 0.242E+02   0.661E+01 -.131E+02 -.783E+01   -.248E+02 0.368E+02 0.243E+02
   -.720E+02 -.255E+02 0.101E+03   0.794E+02 0.334E+02 -.114E+03   -.303E+01 -.157E+01 0.484E+01   -.493E+01 -.672E+01 0.869E+01
   0.129E+03 0.312E+02 -.556E+02   -.139E+03 -.303E+02 0.526E+02   0.141E+01 0.747E+00 -.179E+01   0.542E+01 0.834E+00 0.775E+01
   0.355E+02 -.502E+02 -.729E+01   -.437E+02 0.382E+02 -.744E+01   -.164E+01 -.545E+01 -.438E+01   0.858E+01 0.170E+02 0.176E+02
   -.179E+02 -.759E+02 0.485E+02   0.344E+02 0.896E+02 -.624E+02   0.137E+01 0.318E+01 -.315E+01   -.181E+02 -.158E+02 0.153E+02
   0.124E+02 0.533E+02 0.713E+02   -.202E+02 -.552E+02 -.648E+02   -.251E+01 0.461E+01 0.390E+00   0.117E+02 -.287E+01 -.681E+01
   0.196E+02 -.395E+02 -.314E+02   -.159E+02 0.491E+02 0.368E+02   0.248E+01 -.680E+01 -.461E+01   -.832E+01 -.390E+00 0.220E+01
   0.312E+02 -.344E+02 -.286E+01   -.235E+02 0.275E+02 0.203E+02   0.595E+01 -.468E+01 -.395E+00   -.135E+02 0.120E+02 -.160E+02
   -.162E+02 0.387E+02 0.367E+02   0.231E+02 -.405E+02 -.299E+02   -.174E+00 -.858E+00 0.470E+00   -.635E+01 0.222E+01 -.890E+01
   -.206E+02 0.145E+00 -.215E+02   0.245E+02 -.263E+00 0.364E+02   0.105E+01 -.261E+01 -.156E+01   -.484E+01 0.311E+01 -.140E+02
   -.737E+02 -.417E+02 -.113E+03   0.823E+02 0.679E+02 0.134E+03   0.242E+01 0.358E+01 0.245E+01   -.114E+02 -.281E+02 -.222E+02
   0.109E+02 0.367E+02 0.341E+02   -.124E+02 -.499E+02 -.402E+02   -.456E+00 0.269E+01 0.660E+00   0.175E+01 0.111E+02 0.526E+01
   -.461E+01 -.636E+02 -.226E+02   0.191E+01 0.447E+02 0.227E+02   -.123E+01 0.381E+01 -.116E+01   0.401E+01 0.171E+02 0.149E+01
   0.344E+02 0.777E+02 0.717E+02   -.424E+02 -.783E+02 -.773E+02   0.266E+01 -.155E+01 0.246E+01   0.560E+01 0.170E+01 0.334E+01
   -.347E+02 0.130E+02 0.477E+02   0.298E+02 -.164E+02 -.506E+02   -.813E+00 0.108E+01 0.258E+01   0.641E+01 0.107E+01 -.163E+00
   0.432E+02 -.414E+01 0.169E+02   -.423E+02 0.100E+02 0.952E+00   -.137E+01 0.302E+01 0.352E+01   -.561E+00 -.841E+01 -.202E+02
   0.295E+01 -.104E+02 -.412E+01   -.569E+01 0.128E+02 0.125E+02   -.166E+01 0.954E+00 -.184E+01   0.445E+01 -.302E+01 -.675E+01
   0.292E+02 0.395E+01 -.180E+02   -.396E+02 -.482E+01 0.275E+02   0.116E+01 0.422E+01 0.118E+00   0.882E+01 -.158E+01 -.797E+01
   0.278E+02 -.405E+02 -.398E+01   -.252E+02 0.418E+02 0.111E+02   -.778E+00 -.824E+00 -.122E+01   -.392E+01 0.133E+01 -.552E+01
   0.196E+01 -.316E+02 0.281E+01   0.114E+01 0.348E+02 0.114E+01   -.383E+00 0.337E+00 0.175E+01   -.288E+01 -.337E+01 -.523E+01
   0.108E+03 0.644E+02 -.454E+02   -.109E+03 -.620E+02 0.478E+02   0.751E+00 0.244E+01 -.393E+01   -.182E+01 -.662E+01 -.176E+00
   -.372E+02 -.125E+02 -.279E+01   0.463E+02 0.210E+01 0.884E+01   0.290E+01 0.473E+01 -.224E+01   -.106E+02 0.759E+01 -.554E+01
   0.246E+00 0.478E+01 -.578E+01   0.422E+01 -.154E+02 0.257E+01   -.414E+00 -.277E+01 0.297E+01   -.473E+01 0.132E+02 -.981E-01
   -.329E+02 -.576E+02 0.557E+02   0.358E+02 0.562E+02 -.561E+02   -.273E+01 0.729E+00 0.198E+01   -.132E+00 -.177E-01 -.224E+01
   -.910E+01 -.184E+02 -.314E+02   0.547E+01 0.196E+02 0.362E+02   0.656E+00 -.276E+01 -.234E+01   0.351E+01 0.226E+01 -.182E+01
   0.391E+01 0.121E+02 0.428E+02   -.405E+01 -.117E+02 -.434E+02   -.189E+01 0.558E-01 0.131E+01   0.912E+00 -.217E+01 -.145E+01
   0.800E+02 0.145E+03 -.888E+02   -.109E+03 -.165E+03 0.100E+03   -.726E+00 0.295E+01 0.281E+01   0.276E+02 0.151E+02 -.146E+02
   0.460E+02 0.207E+02 -.257E+02   -.542E+02 -.291E+02 0.284E+02   0.310E+01 0.171E+01 -.122E+01   0.384E+01 0.587E+01 -.196E+01
   -.140E+02 -.252E+02 -.244E+01   0.212E+02 0.332E+02 -.311E+01   -.200E+01 -.238E+01 0.678E+00   -.496E+01 -.643E+01 0.426E+01
   -.380E+02 -.111E+03 -.459E+02   0.320E+02 0.118E+03 0.375E+02   -.561E+00 -.361E+01 0.269E+01   0.883E+01 -.256E+01 0.538E+01
   0.363E+02 -.675E+02 -.519E+02   -.335E+02 0.730E+02 0.469E+02   0.733E+00 -.425E+01 -.221E+01   -.325E+01 -.598E+00 0.758E+01
   -.660E+02 0.448E+02 -.518E+02   0.757E+02 -.388E+02 0.566E+02   0.149E+01 0.141E+00 -.129E+01   -.984E+01 -.768E+01 -.368E+01
   0.393E+02 0.516E+01 -.559E+02   -.403E+02 -.234E+01 0.457E+02   0.232E+01 0.299E+01 -.729E+01   -.214E+01 -.680E+01 0.184E+02
   -.200E+02 -.225E+02 -.645E+02   0.262E+02 0.255E+02 0.650E+02   -.218E+01 0.153E+01 0.360E+00   -.459E+01 -.506E+01 0.657E+00
   0.374E+02 -.357E+02 -.174E+03   -.550E+02 0.490E+02 0.179E+03   -.416E+00 0.297E+01 -.886E+00   0.185E+02 -.161E+02 -.184E+01
   0.384E+02 -.209E+01 -.685E+01   -.388E+02 -.350E+01 0.104E+02   -.240E+01 0.121E+01 -.847E+00   0.286E+01 0.462E+01 -.352E+01
   0.225E+01 0.188E+02 -.152E+02   0.378E+01 -.264E+02 0.944E+01   -.868E+00 0.268E+00 0.212E+01   -.575E+01 0.535E+01 0.353E+01
   0.362E+01 -.156E+03 0.425E+02   -.140E+02 0.149E+03 -.434E+02   0.235E+01 0.124E+01 0.112E+01   0.782E+01 0.761E+01 -.113E+01
   0.165E+03 0.519E+02 -.759E+02   -.165E+03 -.346E+02 0.662E+02   -.774E+00 0.133E+01 -.200E+00   -.223E+01 -.210E+02 0.123E+02
   -.681E+02 0.108E+02 0.306E+02   0.861E+02 -.216E+02 -.475E+02   -.261E+01 0.209E+01 0.528E+01   -.140E+02 0.992E+01 0.123E+02
   -.311E+02 -.859E+02 0.222E+02   0.201E+02 0.818E+02 -.159E+02   0.317E-03 -.305E+01 0.271E+01   0.120E+02 0.793E+01 -.794E+01
   0.390E+02 0.107E+03 -.457E+01   -.294E+02 -.114E+03 0.445E+01   0.374E+01 0.672E+01 0.236E+01   -.142E+02 -.290E+01 -.826E+00
   0.257E+02 -.383E+02 0.205E+02   -.252E+02 0.451E+02 -.164E+02   0.118E+01 -.273E+01 0.150E+01   -.212E+01 -.356E+01 -.507E+01
   -.610E+02 0.325E+02 -.536E+02   0.802E+02 -.498E+02 0.796E+02   0.254E+01 -.750E+01 0.147E+02   -.200E+02 0.228E+02 -.350E+02
   -.399E+02 0.448E+01 -.413E+02   0.364E+02 -.102E+02 0.478E+02   -.978E+00 -.226E+01 -.146E+01   0.628E+01 0.764E+01 -.495E+01
   -.105E+03 -.929E+02 -.589E+01   0.116E+03 0.123E+03 -.112E+01   0.612E+01 0.473E+01 -.961E+01   -.155E+02 -.329E+02 0.168E+02
   0.723E+02 0.143E+03 0.409E+02   -.884E+02 -.143E+03 -.533E+02   -.176E+01 -.715E+01 -.173E+01   0.173E+02 0.541E+01 0.140E+02
   -.228E+02 -.120E+01 0.939E+01   0.160E+02 0.354E+01 -.141E+02   -.967E+00 -.605E+01 0.170E+01   0.826E+01 0.191E+01 0.306E+01
   0.426E+02 0.202E+02 -.154E+02   -.437E+02 -.191E+02 0.319E+02   0.737E+01 0.774E+01 -.345E+01   -.857E+01 -.116E+02 -.107E+02
   0.785E+01 -.512E+02 0.133E+03   -.177E+02 0.569E+02 -.132E+03   0.235E+01 0.606E-01 -.695E+00   0.790E+01 -.497E+01 0.132E+00
   0.122E+01 -.640E+01 0.188E+02   -.372E+01 0.200E+02 -.165E+02   -.327E+01 -.609E+01 -.244E+01   0.759E+01 -.601E+01 0.120E+01
   0.166E+01 -.533E+02 0.408E+02   -.512E+01 0.465E+02 -.324E+02   -.347E+01 -.155E+01 0.287E+01   0.691E+01 0.891E+01 -.119E+02
   -.133E+02 -.335E+02 -.318E+02   0.784E+01 0.372E+02 0.358E+02   0.207E+01 -.117E+01 -.155E+01   0.438E+01 -.309E+01 -.205E+01
   0.223E+02 0.553E+01 0.430E+02   -.266E+02 -.635E+01 -.389E+02   -.905E+00 -.210E-01 0.246E+01   0.517E+01 0.149E+01 -.687E+01
   -.176E+02 0.167E+02 -.233E+01   0.268E+02 -.178E+02 0.128E+02   -.820E+00 0.207E+01 -.629E+00   -.758E+01 -.582E+00 -.104E+02
   -.128E+02 0.150E+02 0.253E+02   0.283E+02 -.378E+02 -.449E+02   0.397E+01 0.111E+01 -.162E+01   -.186E+02 0.218E+02 0.200E+02
   -.521E+02 0.730E+02 0.101E+03   0.592E+02 -.846E+02 -.111E+03   -.182E+01 0.311E+01 0.240E+01   -.593E+01 0.829E+01 0.588E+01
   -.107E+02 0.178E+02 0.126E+02   0.166E+02 -.206E+02 -.987E+01   -.239E+01 -.227E+00 -.136E+01   -.299E+01 0.246E+01 -.616E+00
   -.274E+02 0.196E+02 0.552E+01   0.314E+02 -.191E+02 0.938E+00   0.943E+00 0.163E+01 0.100E+01   -.447E+01 -.238E+01 -.774E+01
   0.696E+01 0.548E+02 -.625E+01   -.109E+02 -.612E+02 0.109E+02   -.164E+01 0.210E+01 0.136E+01   0.552E+01 0.413E+01 -.693E+01
   -.396E+01 0.498E+01 -.274E+02   -.888E+00 -.631E+01 0.301E+02   0.224E+01 -.206E+01 -.172E+01   0.256E+01 0.165E+01 0.156E+00
   0.975E+01 0.275E+02 -.208E+02   -.878E+01 -.341E+02 0.298E+02   0.829E+00 0.199E+01 -.183E+01   -.237E+01 0.354E+01 -.703E+01
 -----------------------------------------------------------------------------------------------
   0.531E+02 -.619E+02 0.631E+02   -.586E-12 -.149E-12 0.512E-12   0.312E+02 0.309E+01 -.814E+01   -.887E+02 0.591E+02 -.439E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.47807      0.14027      0.02262        -2.000748      0.795432      0.345544
      8.04654      2.81887     -0.03900         0.144120      0.607085      0.209246
      8.16672      0.03279      2.33431        -2.359701      2.267411      5.337633
     -0.06113      0.06188     10.48353         3.588074      2.191811     -0.913966
      2.57081      2.75375     -0.06904         1.709332     -1.624365     -0.445570
      5.49486      5.32818      0.03163        -0.501537     -2.068258     -0.113604
      8.06376      8.06099     10.58848        -0.322873     -1.005988      1.394376
      2.74133     10.68288      2.56465        -0.773861      0.240932      2.572167
      5.37004      2.53105      2.91205         1.229266     -1.726598     -1.748220
      7.99386      5.38036      2.66591         3.052841     -1.509716     -0.964998
      5.34390     10.51361      5.36735         1.972036      2.134098     -2.431125
      8.03250      2.64034      5.23988        -0.077509     -1.505986      0.171285
      8.02198     -0.07630      7.95628         1.300059      3.119321     -2.655411
     -0.03300      5.40619     -0.00057        -2.259635     -1.792520     -0.547628
      2.93410      8.07851      0.03075        -1.922886      1.924229     -0.586584
      0.03190      2.47353      2.64571        -0.453121      0.152026      0.573029
      2.24106      5.59570      3.11964        -1.553841      5.078532      0.286555
      5.47497      7.94823      2.62761         0.797453      3.096145      2.366957
      0.01004     -0.05142      5.31172        -0.518432      2.577447      0.864708
      2.65472      2.44667      5.56125         0.099739      0.762799     -2.050571
      5.45555      5.57924      5.70256        -1.319890     -1.468887     -1.948242
      8.18708      8.01968      5.21086        -2.822869      3.922723     -1.501223
      2.81598     -0.05047      8.12814        -2.572208      2.401730      0.344414
      5.33575      2.66383      8.08278         0.421830      0.528985     -1.142496
      8.09240      5.46409      7.99167        -2.832085     -2.563865      2.634385
     -0.14973      8.24464      2.45773        -0.040819      1.625605      1.613633
     -0.49111      5.58016      5.63215         6.833320     -5.208305     -5.434194
      2.61669      8.33520      5.58605         0.193974     -0.297247     -1.430972
     -0.04121      2.82756      7.88679         0.824191     -2.063148     -0.402283
      2.65927      5.50167      8.24053        -0.448416     -1.576077     -2.130602
      5.42133      8.12955      8.18154        -0.474436     -0.542647     -1.732590
     -0.02524      8.03995      8.08202         2.807580      1.427379     -0.307850
      9.33569      4.19440      4.35921         0.001623      0.409058     -1.533883
      0.86208      7.43672      4.20263         2.786618     -7.613580     -0.608008
      1.37728      4.31753      6.65587        -1.125226     -0.673933      0.926060
      6.81527      6.46797      3.86012        -2.513511      2.570354      2.677824
      9.49906      9.42638      4.00408        -1.611588     -1.160412     -2.279861
      1.52301      1.12843      4.13984        -0.048881      1.615140     -2.400739
      6.55913      4.00046      6.67353         1.001925      0.467667      0.001386
      9.34652      6.88552      6.70860        -1.760705      1.329053      2.285068
      1.26984      9.51874      6.77768         1.007528     -0.310582      0.918941
      9.32805      4.12862      9.54297         0.305078     -0.584612     -1.601393
      1.34507      6.80395      9.56459         0.261516     -0.022207     -1.042067
      1.41435      3.93146      1.28793         0.011735      2.233136      2.259733
      3.99873      9.31240      3.88788        -0.292120      0.975707     -0.153318
      6.68344      0.99100      3.86790        -0.120503      2.635174      0.238171
      3.96227      6.86304      6.99098         0.622628     -0.622574      0.443174
      6.63222      9.40179      6.77515         0.584285     -1.148722     -0.193278
      9.53470      1.41164      6.48409        -1.312574      0.953486      1.527456
      3.98122      4.04045      9.33213        -0.234774      0.549167     -0.614263
      6.68394      6.56666      9.16482        -0.304820      2.429360      1.625690
      9.63608      9.14132      9.43181        -2.245227      1.756760      0.083068
      1.35489      1.44008      9.10805        -0.265417      0.233473      0.672470
      7.00086      4.25069      1.23850        -2.160227     -1.436444     -2.348810
      9.25548      6.68509      1.39218         1.756930      2.697976     -2.184612
      1.44543      9.33659      1.29593        -0.783814     -0.600861      0.025479
      4.06300      1.31602      6.87539        -0.427614     -0.530960     -0.374855
      4.12368      9.37355      9.38231         0.627134      0.265045      0.149728
      6.88211      1.56687      9.40805        -1.424539     -1.850334     -0.699188
      4.16946      6.75851      1.52107        -1.820527     -1.556411      0.044040
      6.87626      9.45421      1.21249        -0.876871     -0.549379     -0.696929
      9.38113      1.54142      1.15204        -0.073095     -1.250298     -0.586551
      3.77066      1.26427      1.33853         2.188215      0.744733      0.047578
      6.61268      1.45254      1.29501         0.448312     -0.078345     -0.007663
      9.46834      4.18374      1.48285         1.582135     -1.516761     -0.417297
      9.44439      1.41037      3.79003        -0.478794     -0.567424     -0.283864
      1.29248      1.30522      0.99878        -0.912065     -0.324836      1.608828
      4.23587      3.80686      1.12493         0.395581      0.613582      1.299246
      6.73774      6.78353      1.24511        -0.274958      0.431345     -1.003896
      9.52879      9.65375      1.12678        -0.786761     -2.020875      0.108977
      4.04077      1.04044      4.21784         0.119848      2.345220     -0.731763
      6.97493      3.91156      3.63107        -3.408247     -2.254371      2.336835
      9.27417      6.68309      3.86806         0.912100      1.497679      1.488096
      6.58398      1.22208      6.51328         1.067003      0.381580      1.505640
      9.30688      4.17962      6.73831        -0.446027     -1.661009      1.696624
      9.45999      1.27633      9.10289        -0.345972      0.043035      0.659028
      1.35292      6.67911      1.25697         2.142794     -3.251052      8.026299
      4.07584      9.45774      1.24258         1.650229     -0.676198     -0.163277
      1.03122      3.55328      4.19885         2.467464      2.845906     -1.322168
      4.44575      7.20335      4.52030        -0.882941     -2.789239     -0.449403
      6.74499      9.41753      3.92224         0.356667     -2.821132      0.200882
      1.37488      1.56820      6.64606        -1.181149     -1.609470      1.686210
      3.95722      3.96134      6.57406         0.718220      0.897053     -0.166548
      6.70484      6.84067      6.61821         1.307631      0.559613      0.674955
      9.35213      9.32212      6.78757        -0.541411      0.259831     -0.312321
      3.98766      1.38852      9.44725         1.310938     -0.769027      0.152080
      6.67305      4.01547      9.35010        -0.200997      0.654516     -0.075468
      9.30610      6.65038      9.43672         0.652423      0.728636     -0.773297
      1.39908      9.53403      3.98479         1.501722      0.393647     -1.607723
      1.37032      6.85126      6.97197        -0.909688      0.267454     -1.055160
      4.02661      9.47826      6.75305         0.065843     -0.675138      0.502959
      1.18619      4.13798      9.36815         0.681511     -0.039066     -0.212398
      4.14967      6.71235      9.63318        -0.299374      0.156405     -0.831471
      6.72804      9.69632      9.32654         0.289014     -2.119431      0.848889
      1.53483      9.52560      9.42746        -0.473185     -0.756193     -0.215750
 -----------------------------------------------------------------------------------
    total drift:                                2.078531      1.759911      6.860260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -994.02907029 eV

  energy  without entropy=     -994.01737991  energy(sigma->0) =     -994.02322510

 d Force = 0.9828004E+01[ 0.214E+01, 0.175E+02]  d Energy =-0.4533487E+02 0.552E+02
 d Force = 0.3668677E+03[ 0.243E+03, 0.491E+03]  d Ewald  = 0.3690509E+03-0.218E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      4.0628: real time      4.0647


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0269: real time      0.1298
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64564.50 KBytes
  max/ min on nodes  :       4807.06       3706.94

    ORTHCH:  cpu time      0.2127: real time      0.2127
     LOOP+:  cpu time   1323.0044: real time   1324.4131


--------------------------------------- Ionic step       10  -------------------------------------------




--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2737: real time      0.2742
    SETDIJ:  cpu time      3.7926: real time      3.7944
     EDDAV:  cpu time     26.5689: real time     26.5860
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7163: real time     30.7357

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.1349666E+03  (-0.6113511E+03)
 number of electron     762.0000009 magnetization       0.0000003
 augmentation part      -13.2654497 magnetization      -0.1812302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11705.56957804
  -exchange      EXHF   =      2085.34715835
  -V(xc)+E(xc)   XCENC  =      1536.48733888
  PAW double counting   =     63057.32363828   -62482.52793155
  entropy T*S    EENTRO =        -0.04182587
  eigenvalues    EBANDS =     -4486.24184532
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -875.81166199 eV

  energy without entropy =     -875.76983612  energy(sigma->0) =     -875.79074905
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2970
    SETDIJ:  cpu time      3.6889: real time      3.6909
     EDDAV:  cpu time     27.7858: real time     27.8049
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8373: real time     31.8744

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1158727E+03  (-0.9196562E+02)
 number of electron     762.0000034 magnetization      -0.0000002
 augmentation part      -12.9282510 magnetization      -0.0652410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11565.93234732
  -exchange      EXHF   =      2047.73119446
  -V(xc)+E(xc)   XCENC  =      1529.77719641
  PAW double counting   =     63658.72652515   -63077.61825636
  entropy T*S    EENTRO =        -0.03481345
  eigenvalues    EBANDS =     -4703.74523141
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -991.68434924 eV

  energy without entropy =     -991.64953578  energy(sigma->0) =     -991.66694251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2973
    SETDIJ:  cpu time      3.7065: real time      3.7084
     EDDAV:  cpu time     27.9184: real time     27.9376
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9839: real time     32.0232

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.1409121E+02  (-0.1442999E+02)
 number of electron     762.0000049 magnetization       0.0000000
 augmentation part      -14.0166947 magnetization      -0.0091264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11572.68673871
  -exchange      EXHF   =      2062.45016795
  -V(xc)+E(xc)   XCENC  =      1529.96779315
  PAW double counting   =     63476.09394033   -62891.66027599
  entropy T*S    EENTRO =        -0.05190813
  eigenvalues    EBANDS =     -4729.29991969
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77555782 eV

  energy without entropy =    -1005.72364969  energy(sigma->0) =    -1005.74960376
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2959
    SETDIJ:  cpu time      3.6897: real time      3.6914
     EDDAV:  cpu time     28.1817: real time     28.1998
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2312: real time     32.2675

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.2143863E+01  (-0.7876895E+01)
 number of electron     762.0000058 magnetization      -0.0000000
 augmentation part      -14.3394198 magnetization      -0.0746051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11608.75786125
  -exchange      EXHF   =      2073.87032240
  -V(xc)+E(xc)   XCENC  =      1532.64776177
  PAW double counting   =     63283.46256609   -62693.96689273
  entropy T*S    EENTRO =        -0.02896273
  eigenvalues    EBANDS =     -4710.27001153
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.63169471 eV

  energy without entropy =    -1003.60273198  energy(sigma->0) =    -1003.61721335
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2966
    SETDIJ:  cpu time      3.7009: real time      3.7022
     EDDAV:  cpu time     28.0000: real time     28.0190
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0617: real time     32.0995

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.6814372E+00  (-0.1085469E+02)
 number of electron     762.0000064 magnetization      -0.0000000
 augmentation part      -14.2675315 magnetization      -0.0236239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11625.55804287
  -exchange      EXHF   =      2073.49827958
  -V(xc)+E(xc)   XCENC  =      1533.64591910
  PAW double counting   =     63055.44445598   -62462.43852956
  entropy T*S    EENTRO =        -0.00405149
  eigenvalues    EBANDS =     -4698.31254595
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.31313194 eV

  energy without entropy =    -1004.30908044  energy(sigma->0) =    -1004.31110619
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2941: real time      0.2952
    SETDIJ:  cpu time      3.6898: real time      3.6912
     EDDAV:  cpu time     27.0752: real time     27.0947
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1412: real time     31.1632

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.1129318E+01  (-0.8358929E+01)
 number of electron     762.0000067 magnetization      -0.0000000
 augmentation part      -14.5673879 magnetization       0.0010015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11628.22961517
  -exchange      EXHF   =      2070.34372219
  -V(xc)+E(xc)   XCENC  =      1533.37710709
  PAW double counting   =     62910.28246366   -62315.36682632
  entropy T*S    EENTRO =        -0.04190140
  eigenvalues    EBANDS =     -4692.96014698
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.18381366 eV

  energy without entropy =    -1003.14191225  energy(sigma->0) =    -1003.16286295
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2946
    SETDIJ:  cpu time      3.6916: real time      3.6933
     EDDAV:  cpu time     27.7712: real time     27.7886
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.8238: real time     31.8573

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.2292819E+00  (-0.3769796E+01)
 number of electron     762.0000069 magnetization       0.0000000
 augmentation part      -15.2038836 magnetization       0.1014620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11626.88730044
  -exchange      EXHF   =      2068.85327731
  -V(xc)+E(xc)   XCENC  =      1533.29341166
  PAW double counting   =     62821.09560610   -62224.31823851
  entropy T*S    EENTRO =        -0.02653555
  eigenvalues    EBANDS =     -4694.37613557
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.95453173 eV

  energy without entropy =    -1002.92799618  energy(sigma->0) =    -1002.94126396
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2956
    SETDIJ:  cpu time      3.6992: real time      3.7005
     EDDAV:  cpu time     27.4389: real time     27.4576
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4966: real time     31.5338

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.7538581E+00  (-0.2013131E+01)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -15.5048931 magnetization       0.2216293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11627.69070206
  -exchange      EXHF   =      2071.39956337
  -V(xc)+E(xc)   XCENC  =      1533.54254344
  PAW double counting   =     62762.68012840   -62163.16783116
  entropy T*S    EENTRO =        -0.04215497
  eigenvalues    EBANDS =     -4698.33360388
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.20067359 eV

  energy without entropy =    -1002.15851862  energy(sigma->0) =    -1002.17959611
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2955
    SETDIJ:  cpu time      3.6977: real time      3.6996
     EDDAV:  cpu time     27.8400: real time     27.8590
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8957: real time     31.9326

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.9789101E+00  (-0.1387095E+01)
 number of electron     762.0000071 magnetization      -0.0000000
 augmentation part      -15.5013022 magnetization       0.2545841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11627.66219053
  -exchange      EXHF   =      2071.70119738
  -V(xc)+E(xc)   XCENC  =      1533.73004485
  PAW double counting   =     62709.15562665   -62107.51030356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4702.00534173
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.17958368 eV

  energy without entropy =    -1003.17958368  energy(sigma->0) =    -1003.17958368
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2959
    SETDIJ:  cpu time      3.6956: real time      3.6974
     EDDAV:  cpu time     27.2756: real time     27.2942
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3288: real time     31.3664

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.4124688E+00  (-0.7547244E+00)
 number of electron     762.0000071 magnetization       0.0000000
 augmentation part      -15.4165418 magnetization       0.0632690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11621.67425400
  -exchange      EXHF   =      2071.38648078
  -V(xc)+E(xc)   XCENC  =      1533.72427951
  PAW double counting   =     62666.24392759   -62063.65949478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4708.19943728
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76711491 eV

  energy without entropy =    -1002.76711491  energy(sigma->0) =    -1002.76711491
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2959
    SETDIJ:  cpu time      3.6908: real time      3.6921
     EDDAV:  cpu time     27.3884: real time     27.4083
       DOS:  cpu time      0.0106: real time      0.0114
    CHARGE:  cpu time      0.0876: real time      0.0882
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4747: real time     31.4980

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.2430646E+01  (-0.2491529E+01)
 number of electron     762.0000071 magnetization       0.0000000
 augmentation part      -15.4144795 magnetization       0.0767112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11621.73226106
  -exchange      EXHF   =      2071.88515534
  -V(xc)+E(xc)   XCENC  =      1533.42484154
  PAW double counting   =     62654.95810589   -62052.05465401
  entropy T*S    EENTRO =        -0.00592463
  eigenvalues    EBANDS =     -4711.08440682
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.19776049 eV

  energy without entropy =    -1005.19183585  energy(sigma->0) =    -1005.19479817
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2924: real time      0.3051
    SETDIJ:  cpu time      3.6933: real time      3.6955
     EDDAV:  cpu time     27.3167: real time     27.3341
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.3828: real time     31.4150

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.3215126E+01  (-0.1412880E+01)
 number of electron     762.0000071 magnetization       0.0000000
 augmentation part      -15.3999076 magnetization       0.1192009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11626.37543051
  -exchange      EXHF   =      2073.26932163
  -V(xc)+E(xc)   XCENC  =      1533.71905578
  PAW double counting   =     62648.25746954   -62045.40949551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4704.85493820
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.98263399 eV

  energy without entropy =    -1001.98263399  energy(sigma->0) =    -1001.98263399
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2998: real time      0.3006
    SETDIJ:  cpu time      3.7031: real time      3.7043
     EDDAV:  cpu time     27.2473: real time     27.2645
       DOS:  cpu time      0.0016: real time      0.0020
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3310: real time     31.3505

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.5245984E+01  (-0.5787497E+01)
 number of electron     762.0000071 magnetization      -0.0000001
 augmentation part      -15.3475446 magnetization      -0.0118813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11627.71967940
  -exchange      EXHF   =      2072.10767169
  -V(xc)+E(xc)   XCENC  =      1533.28289559
  PAW double counting   =     62643.21029114   -62040.11845800
  entropy T*S    EENTRO =        -0.02368149
  eigenvalues    EBANDS =     -4707.37904098
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.22861817 eV

  energy without entropy =    -1007.20493668  energy(sigma->0) =    -1007.21677742
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2975
    SETDIJ:  cpu time      3.6867: real time      3.6885
     EDDAV:  cpu time     27.2435: real time     27.2623
       DOS:  cpu time      0.0016: real time      0.0019
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2895: real time     31.3281

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.5711215E+01  (-0.1272889E+02)
 number of electron     762.0000071 magnetization       0.0000001
 augmentation part      -15.5254170 magnetization      -0.0522807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11639.93966688
  -exchange      EXHF   =      2073.18808417
  -V(xc)+E(xc)   XCENC  =      1533.30200455
  PAW double counting   =     62654.52592272   -62051.80264686
  entropy T*S    EENTRO =        -0.00612212
  eigenvalues    EBANDS =     -4690.19636182
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.51740297 eV

  energy without entropy =    -1001.51128085  energy(sigma->0) =    -1001.51434191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2982
    SETDIJ:  cpu time      3.6897: real time      3.6916
     EDDAV:  cpu time     27.3550: real time     27.3736
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4038: real time     31.4430

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.4871282E+01  (-0.4545524E+01)
 number of electron     762.0000071 magnetization       0.0000000
 augmentation part      -15.5237753 magnetization       0.1232568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11627.10051478
  -exchange      EXHF   =      2069.83180233
  -V(xc)+E(xc)   XCENC  =      1533.16023470
  PAW double counting   =     62638.98866726   -62035.55160496
  entropy T*S    EENTRO =        -0.02077194
  eigenvalues    EBANDS =     -4705.10788091
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38868502 eV

  energy without entropy =    -1006.36791308  energy(sigma->0) =    -1006.37829905
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.3019
    SETDIJ:  cpu time      3.7031: real time      3.7046
     EDDAV:  cpu time     27.2022: real time     27.2204
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2664: real time     31.3069

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.4846833E+01  (-0.2672061E+01)
 number of electron     762.0000071 magnetization       0.0000000
 augmentation part      -15.5637496 magnetization       0.1385274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11630.70648769
  -exchange      EXHF   =      2073.17620046
  -V(xc)+E(xc)   XCENC  =      1533.63984958
  PAW double counting   =     62660.04087280   -62056.46295497
  entropy T*S    EENTRO =        -0.00392129
  eigenvalues    EBANDS =     -4700.63679444
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.54185227 eV

  energy without entropy =    -1001.53793099  energy(sigma->0) =    -1001.53989163
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2948
    SETDIJ:  cpu time      3.6991: real time      3.7009
     EDDAV:  cpu time     27.6944: real time     27.7122
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7546: real time     31.7887

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.5332264E+01  (-0.5587185E+01)
 number of electron     762.0000071 magnetization       0.0000000
 augmentation part      -15.3664969 magnetization       0.0069207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11632.22832738
  -exchange      EXHF   =      2072.03319001
  -V(xc)+E(xc)   XCENC  =      1533.27119981
  PAW double counting   =     62656.38535425   -62052.40000617
  entropy T*S    EENTRO =        -0.03369644
  eigenvalues    EBANDS =     -4703.31321366
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.87411630 eV

  energy without entropy =    -1006.84041986  energy(sigma->0) =    -1006.85726808
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.2946
    SETDIJ:  cpu time      3.7018: real time      3.7032
     EDDAV:  cpu time     27.2422: real time     27.2612
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0777: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3177: real time     31.3390

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5078154E+01  (-0.1369962E+02)
 number of electron     762.0000071 magnetization       0.0000000
 augmentation part      -15.5802122 magnetization      -0.1306526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11641.30361218
  -exchange      EXHF   =      2072.52935625
  -V(xc)+E(xc)   XCENC  =      1533.21427209
  PAW double counting   =     62669.97791942   -62066.99664595
  entropy T*S    EENTRO =        -0.00016746
  eigenvalues    EBANDS =     -4688.62846747
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.79596203 eV

  energy without entropy =    -1001.79579457  energy(sigma->0) =    -1001.79587830
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2954
    SETDIJ:  cpu time      3.6949: real time      3.6967
     EDDAV:  cpu time     27.1981: real time     27.2180
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2511: real time     31.2906

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.4870175E+01  (-0.5469236E+01)
 number of electron     762.0000072 magnetization      -0.0000001
 augmentation part      -15.3617605 magnetization       0.0151828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11627.45998126
  -exchange      EXHF   =      2070.14400248
  -V(xc)+E(xc)   XCENC  =      1533.05812032
  PAW double counting   =     62655.64848043   -62052.00140888
  entropy T*S    EENTRO =        -0.03601989
  eigenvalues    EBANDS =     -4705.43071361
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66613713 eV

  energy without entropy =    -1006.63011724  energy(sigma->0) =    -1006.64812719
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2833: real time      0.2964
    SETDIJ:  cpu time      3.6978: real time      3.6997
     EDDAV:  cpu time     27.1123: real time     27.1304
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1750: real time     31.2080

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.5058259E+01  (-0.1063978E+02)
 number of electron     762.0000071 magnetization       0.0000000
 augmentation part      -15.3722607 magnetization       0.0090930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11636.50285166
  -exchange      EXHF   =      2072.42659739
  -V(xc)+E(xc)   XCENC  =      1533.06620930
  PAW double counting   =     62685.68650023   -62082.82095114
  entropy T*S    EENTRO =        -0.05801394
  eigenvalues    EBANDS =     -4692.81675169
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.60787823 eV

  energy without entropy =    -1001.54986429  energy(sigma->0) =    -1001.57887126
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2962
    SETDIJ:  cpu time      3.6917: real time      3.6930
     EDDAV:  cpu time     27.6182: real time     27.6366
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.6685: real time     31.7065

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.7281216E+01  (-0.1381637E+02)
 number of electron     762.0000071 magnetization       0.0000001
 augmentation part      -15.1579106 magnetization       0.0268937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11642.61890467
  -exchange      EXHF   =      2070.35439674
  -V(xc)+E(xc)   XCENC  =      1532.98340100
  PAW double counting   =     62691.79630170   -62088.51457810
  entropy T*S    EENTRO =        -0.02652031
  eigenvalues    EBANDS =     -4692.27457424
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88909460 eV

  energy without entropy =    -1008.86257429  energy(sigma->0) =    -1008.87583445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2950
    SETDIJ:  cpu time      3.6955: real time      3.6974
     EDDAV:  cpu time     26.9515: real time     26.9714
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0815: real time      0.0815
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0090: real time     31.0478

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.7464662E+01  (-0.5463913E+01)
 number of electron     762.0000072 magnetization      -0.0000001
 augmentation part      -15.5243154 magnetization      -0.0659015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11638.06746309
  -exchange      EXHF   =      2070.86269343
  -V(xc)+E(xc)   XCENC  =      1533.05027703
  PAW double counting   =     62698.05480707   -62095.57761228
  entropy T*S    EENTRO =        -0.04689635
  eigenvalues    EBANDS =     -4689.11162167
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.42443260 eV

  energy without entropy =    -1001.37753624  energy(sigma->0) =    -1001.40098442
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2947
    SETDIJ:  cpu time      3.6980: real time      3.6999
     EDDAV:  cpu time     27.9350: real time     27.9535
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0011: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.0082: real time     32.0287

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.4963309E+01  (-0.6175150E+01)
 number of electron     762.0000072 magnetization       0.0000001
 augmentation part      -15.4031422 magnetization      -0.0243667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11629.70119292
  -exchange      EXHF   =      2070.00706030
  -V(xc)+E(xc)   XCENC  =      1533.07261433
  PAW double counting   =     62697.60938239   -62094.03991225
  entropy T*S    EENTRO =        -0.01854771
  eigenvalues    EBANDS =     -4702.72852871
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.38774128 eV

  energy without entropy =    -1006.36919357  energy(sigma->0) =    -1006.37846743
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2948
    SETDIJ:  cpu time      3.6911: real time      3.6929
     EDDAV:  cpu time     26.8460: real time     26.8643
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8972: real time     30.9331

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.5640377E+01  (-0.1116149E+02)
 number of electron     762.0000072 magnetization      -0.0000001
 augmentation part      -15.0956171 magnetization      -0.0446898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11639.52339730
  -exchange      EXHF   =      2073.84981192
  -V(xc)+E(xc)   XCENC  =      1533.33429230
  PAW double counting   =     62721.84379825   -62118.76373863
  entropy T*S    EENTRO =        -0.04969271
  eigenvalues    EBANDS =     -4690.84982124
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.74736413 eV

  energy without entropy =    -1000.69767142  energy(sigma->0) =    -1000.72251778
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2965
    SETDIJ:  cpu time      3.7037: real time      3.7056
     EDDAV:  cpu time     27.7576: real time     27.7760
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8376: real time     31.8580

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.9487909E+01  (-0.1509311E+02)
 number of electron     762.0000072 magnetization       0.0000000
 augmentation part      -14.9008585 magnetization      -0.0571558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11643.47866887
  -exchange      EXHF   =      2069.69456480
  -V(xc)+E(xc)   XCENC  =      1532.95942301
  PAW double counting   =     62716.21021032   -62114.02149410
  entropy T*S    EENTRO =        -0.00053047
  eigenvalues    EBANDS =     -4691.01016150
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.23527352 eV

  energy without entropy =    -1010.23474306  energy(sigma->0) =    -1010.23500829
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2959
    SETDIJ:  cpu time      3.6886: real time      3.6905
     EDDAV:  cpu time     26.6943: real time     26.7122
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7458: real time     30.7800

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.8674014E+01  (-0.1120269E+02)
 number of electron     762.0000072 magnetization      -0.0000000
 augmentation part      -14.9783064 magnetization      -0.0348983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11636.31516161
  -exchange      EXHF   =      2070.70942725
  -V(xc)+E(xc)   XCENC  =      1532.71485519
  PAW double counting   =     62712.49966381   -62111.78891775
  entropy T*S    EENTRO =        -0.06768712
  eigenvalues    EBANDS =     -4688.72482301
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.56125996 eV

  energy without entropy =    -1001.49357285  energy(sigma->0) =    -1001.52741640
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2952
    SETDIJ:  cpu time      3.6879: real time      3.6896
     EDDAV:  cpu time     27.5419: real time     27.5594
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5904: real time     31.6239

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.8986782E+01  (-0.1797683E+02)
 number of electron     762.0000072 magnetization       0.0000000
 augmentation part      -15.2073164 magnetization      -0.0126208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11640.61053182
  -exchange      EXHF   =      2068.85388230
  -V(xc)+E(xc)   XCENC  =      1532.66190175
  PAW double counting   =     62720.07192393   -62118.90170266
  entropy T*S    EENTRO =        -0.00558421
  eigenvalues    EBANDS =     -4692.02931429
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.54804173 eV

  energy without entropy =    -1010.54245752  energy(sigma->0) =    -1010.54524963
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2967
    SETDIJ:  cpu time      3.7059: real time      3.7073
     EDDAV:  cpu time     26.7029: real time     26.7208
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7701: real time     30.8073

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.8401771E+01  (-0.1248114E+02)
 number of electron     762.0000072 magnetization       0.0000000
 augmentation part      -15.0496258 magnetization      -0.0657872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11648.49655989
  -exchange      EXHF   =      2074.34899653
  -V(xc)+E(xc)   XCENC  =      1533.28346925
  PAW double counting   =     62739.59087115   -62138.21231034
  entropy T*S    EENTRO =        -0.00747445
  eigenvalues    EBANDS =     -4682.06464670
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.14627119 eV

  energy without entropy =    -1002.13879673  energy(sigma->0) =    -1002.14253396
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2956
    SETDIJ:  cpu time      3.6942: real time      3.6960
     EDDAV:  cpu time     26.8710: real time     26.8903
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9396: real time     30.9609

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4562265E+01  (-0.1302398E+02)
 number of electron     762.0000072 magnetization      -0.0000000
 augmentation part      -15.1324670 magnetization      -0.0685148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11650.15802221
  -exchange      EXHF   =      2071.29125615
  -V(xc)+E(xc)   XCENC  =      1533.31639223
  PAW double counting   =     62730.35833917   -62128.79177261
  entropy T*S    EENTRO =        -0.02988946
  eigenvalues    EBANDS =     -4682.10622225
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.70853570 eV

  energy without entropy =    -1006.67864625  energy(sigma->0) =    -1006.69359097
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7409: real time      3.7430
     EDDAV:  cpu time     26.7179: real time     26.7372
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8355: real time     30.8569

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.4779311E+01  (-0.1365647E+02)
 number of electron     762.0000072 magnetization       0.0000000
 augmentation part      -15.1693676 magnetization       0.0011744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11643.23808917
  -exchange      EXHF   =      2071.43620127
  -V(xc)+E(xc)   XCENC  =      1533.27142750
  PAW double counting   =     62740.82146667   -62139.99837355
  entropy T*S    EENTRO =        -0.05317301
  eigenvalues    EBANDS =     -4683.58006759
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.92922461 eV

  energy without entropy =    -1001.87605160  energy(sigma->0) =    -1001.90263811
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2951
    SETDIJ:  cpu time      3.6984: real time      3.7003
     EDDAV:  cpu time     27.5648: real time     27.5838
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0773: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6215: real time     31.6595

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.5666934E+01  (-0.8541265E+01)
 number of electron     762.0000072 magnetization      -0.0000000
 augmentation part      -15.3267042 magnetization      -0.0355536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11634.31085736
  -exchange      EXHF   =      2068.62579416
  -V(xc)+E(xc)   XCENC  =      1533.00390314
  PAW double counting   =     62731.37366043   -62129.68475559
  entropy T*S    EENTRO =        -0.01027077
  eigenvalues    EBANDS =     -4696.00501625
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.59615897 eV

  energy without entropy =    -1007.58588820  energy(sigma->0) =    -1007.59102358
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2963: real time      0.2965
    SETDIJ:  cpu time      3.7017: real time      3.7035
     EDDAV:  cpu time     27.0288: real time     27.0464
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1068: real time     31.1264

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.5541488E+01  (-0.1137922E+02)
 number of electron     762.0000072 magnetization       0.0000001
 augmentation part      -15.0976887 magnetization      -0.0072624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11640.90620339
  -exchange      EXHF   =      2073.84019557
  -V(xc)+E(xc)   XCENC  =      1533.23968894
  PAW double counting   =     62748.76837839   -62147.28519786
  entropy T*S    EENTRO =        -0.02763421
  eigenvalues    EBANDS =     -4689.09528191
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.05467119 eV

  energy without entropy =    -1002.02703698  energy(sigma->0) =    -1002.04085408
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2955
    SETDIJ:  cpu time      3.7022: real time      3.7038
     EDDAV:  cpu time     26.9440: real time     26.9612
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0052: real time     31.0407

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6388500E+01  (-0.1692098E+02)
 number of electron     762.0000072 magnetization      -0.0000001
 augmentation part      -14.8212442 magnetization      -0.0027060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11645.19690156
  -exchange      EXHF   =      2071.17754304
  -V(xc)+E(xc)   XCENC  =      1533.10050873
  PAW double counting   =     62740.91283060   -62139.46089766
  entropy T*S    EENTRO =        -0.02145103
  eigenvalues    EBANDS =     -4688.36618658
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.44317120 eV

  energy without entropy =    -1008.42172017  energy(sigma->0) =    -1008.43244569
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2941
    SETDIJ:  cpu time      3.6974: real time      3.6992
     EDDAV:  cpu time     26.5876: real time     26.6059
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6440: real time     30.6790

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.6427226E+01  (-0.1332007E+02)
 number of electron     762.0000072 magnetization       0.0000001
 augmentation part      -14.9530645 magnetization      -0.0045316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11639.79233154
  -exchange      EXHF   =      2070.28020966
  -V(xc)+E(xc)   XCENC  =      1532.90151788
  PAW double counting   =     62742.80560033   -62142.65259365
  entropy T*S    EENTRO =        -0.04113556
  eigenvalues    EBANDS =     -4684.92859572
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.01594531 eV

  energy without entropy =    -1001.97480975  energy(sigma->0) =    -1001.99537753
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2965
    SETDIJ:  cpu time      3.7014: real time      3.7028
     EDDAV:  cpu time     27.2947: real time     27.3134
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3718: real time     31.3926

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.7286464E+01  (-0.1677345E+02)
 number of electron     762.0000072 magnetization      -0.0000001
 augmentation part      -15.0907476 magnetization       0.0037777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11642.86781872
  -exchange      EXHF   =      2069.84395752
  -V(xc)+E(xc)   XCENC  =      1532.81902294
  PAW double counting   =     62739.70750355   -62138.95465496
  entropy T*S    EENTRO =        -0.01474238
  eigenvalues    EBANDS =     -4689.24706074
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.30240952 eV

  energy without entropy =    -1009.28766715  energy(sigma->0) =    -1009.29503833
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2955
    SETDIJ:  cpu time      3.7024: real time      3.7041
     EDDAV:  cpu time     26.7960: real time     26.8141
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8579: real time     30.8927

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.6265115E+01  (-0.1362173E+02)
 number of electron     762.0000072 magnetization       0.0000001
 augmentation part      -14.9681602 magnetization       0.0296163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11648.24278555
  -exchange      EXHF   =      2073.32060213
  -V(xc)+E(xc)   XCENC  =      1533.20243264
  PAW double counting   =     62755.25018877   -62154.44390257
  entropy T*S    EENTRO =        -0.03155016
  eigenvalues    EBANDS =     -4681.50366305
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.03729451 eV

  energy without entropy =    -1003.00574435  energy(sigma->0) =    -1003.02151943
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2960
    SETDIJ:  cpu time      3.7020: real time      3.7038
     EDDAV:  cpu time     26.9046: real time     26.9234
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9829: real time     31.0037

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4760056E+01  (-0.1667942E+02)
 number of electron     762.0000072 magnetization      -0.0000001
 augmentation part      -15.0749894 magnetization      -0.0721802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11650.41243035
  -exchange      EXHF   =      2070.70753531
  -V(xc)+E(xc)   XCENC  =      1533.13989584
  PAW double counting   =     62749.97642350   -62149.54317837
  entropy T*S    EENTRO =        -0.00105237
  eigenvalues    EBANDS =     -4681.07592734
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.79735051 eV

  energy without entropy =    -1007.79629814  energy(sigma->0) =    -1007.79682432
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2935
    SETDIJ:  cpu time      3.6945: real time      3.6964
     EDDAV:  cpu time     26.6123: real time     26.6307
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6684: real time     30.7025

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.6953780E+01  (-0.1088235E+02)
 number of electron     762.0000072 magnetization       0.0000001
 augmentation part      -15.1833947 magnetization      -0.0295884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11643.44374402
  -exchange      EXHF   =      2072.30511777
  -V(xc)+E(xc)   XCENC  =      1533.27711642
  PAW double counting   =     62753.61709654   -62152.88273005
  entropy T*S    EENTRO =        -0.06670408
  eigenvalues    EBANDS =     -4683.06110665
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.84357079 eV

  energy without entropy =    -1000.77686671  energy(sigma->0) =    -1000.81021875
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2841: real time      0.2955
    SETDIJ:  cpu time      3.6961: real time      3.6975
     EDDAV:  cpu time     27.7511: real time     27.7717
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8112: real time     31.8447

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.6859930E+01  (-0.8849286E+01)
 number of electron     762.0000072 magnetization      -0.0000000
 augmentation part      -15.3153523 magnetization      -0.0042699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11632.72925860
  -exchange      EXHF   =      2068.65496519
  -V(xc)+E(xc)   XCENC  =      1533.04749616
  PAW double counting   =     62737.64878971   -62136.06977600
  entropy T*S    EENTRO =        -0.02473608
  eigenvalues    EBANDS =     -4697.64236452
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.70350088 eV

  energy without entropy =    -1007.67876479  energy(sigma->0) =    -1007.69113283
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2841: real time      0.2941
    SETDIJ:  cpu time      3.6959: real time      3.6982
     EDDAV:  cpu time     26.9256: real time     26.9428
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     30.9072: real time     30.9367

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.5438544E+01  (-0.1352666E+02)
 number of electron     762.0000072 magnetization      -0.0000000
 augmentation part      -15.3153523 magnetization      -0.0042699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54174.70157472
  -Hartree energ DENC   =    -11641.03447104
  -exchange      EXHF   =      2073.62189013
  -V(xc)+E(xc)   XCENC  =      1533.36793239
  PAW double counting   =     62755.45115558   -62153.95494309
  entropy T*S    EENTRO =        -0.03348423
  eigenvalues    EBANDS =     -4689.09441967
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.26495665 eV

  energy without entropy =    -1002.23147242  energy(sigma->0) =    -1002.24821454
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.8025       2 -73.0403       3 -74.2030       4 -73.2295       5 -73.3200
       6 -73.0217       7 -73.2443       8 -72.8792       9 -74.3191      10 -73.1041
      11 -73.3847      12 -64.5623      13 -73.7986      14 -72.8035      15 -72.9612
      16 -73.4419      17 -72.0709      18 -73.1619      19 -75.4444      20 -73.8970
      21 -73.4440      22 -74.0853      23 -73.3044      24 -73.8481      25 -73.6773
      26 -73.1954      27 -73.6548      28 -73.9945      29 -73.5416      30 -73.0853
      31 -73.2073      32 -72.8621      33 -62.3645      34 -60.6591      35 -60.9665
      36 -61.5821      37 -62.9854      38 -61.4272      39 -61.6649      40 -61.4767
      41 -61.8669      42 -61.3679      43 -60.3394      44 -59.9570      45 -60.9081
      46 -61.9179      47 -60.8630      48 -61.2685      49 -62.0845      50 -60.9950
      51 -61.2482      52 -61.1188      53 -61.1936      54 -61.3161      55 -60.5412
      56 -60.4108      57 -61.3404      58 -61.2492      59 -61.2203      60 -60.1278
      61 -61.6369      62 -61.5616      63 -61.3695      64 -62.1746      65 -60.4992
      66 -63.0493      67 -61.0168      68 -60.9971      69 -60.6693      70 -61.9285
      71 -61.4713      72 -62.1289      73 -61.4161      74 -61.4310      75 -62.3112
      76 -61.1032      77 -60.8227      78 -61.1452      79 -60.6828      80 -60.5925
      81 -61.9490      82 -62.2642      83 -61.0152      84 -61.3702      85 -61.7149
      86 -61.3502      87 -61.4260      88 -61.0987      89 -61.0900      90 -61.1206
      91 -61.4527      92 -60.7520      93 -60.5337      94 -61.1341      95 -61.1125



 E-fermi :   7.7137     XC(G=0):  -9.3393     alpha+bet :-16.8580

 Fermi energy:         7.6004513809

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7895      1.00000
      2     -31.0759      1.00000
      3     -30.9915      1.00000
      4     -30.8059      1.00000
      5     -30.6697      1.00000
      6     -30.6008      1.00000
      7     -30.5818      1.00000
      8     -30.5024      1.00000
      9     -30.4474      1.00000
     10     -30.4367      1.00000
     11     -30.4031      1.00000
     12     -30.3279      1.00000
     13     -30.2928      1.00000
     14     -30.2871      1.00000
     15     -30.1742      1.00000
     16     -30.1447      1.00000
     17     -30.1234      1.00000
     18     -30.0257      1.00000
     19     -29.9834      1.00000
     20     -29.9729      1.00000
     21     -29.9388      1.00000
     22     -29.9191      1.00000
     23     -29.8978      1.00000
     24     -29.8811      1.00000
     25     -29.7873      1.00000
     26     -29.7517      1.00000
     27     -29.7364      1.00000
     28     -29.7121      1.00000
     29     -29.6912      1.00000
     30     -29.6546      1.00000
     31     -29.5250      1.00000
     32     -25.3297      1.00000
     33     -17.3169      1.00000
     34     -16.9889      1.00000
     35     -16.7376      1.00000
     36     -16.4985      1.00000
     37     -16.4557      1.00000
     38     -16.3499      1.00000
     39     -16.3261      1.00000
     40     -16.1946      1.00000
     41     -16.1466      1.00000
     42     -16.0886      1.00000
     43     -16.0289      1.00000
     44     -15.8905      1.00000
     45     -15.8375      1.00000
     46     -15.7974      1.00000
     47     -15.7864      1.00000
     48     -15.7196      1.00000
     49     -15.7053      1.00000
     50     -15.6287      1.00000
     51     -15.5528      1.00000
     52     -15.5140      1.00000
     53     -15.4318      1.00000
     54     -15.4145      1.00000
     55     -15.3918      1.00000
     56     -15.3500      1.00000
     57     -15.3045      1.00000
     58     -15.2889      1.00000
     59     -15.2392      1.00000
     60     -15.2020      1.00000
     61     -15.1713      1.00000
     62     -15.0942      1.00000
     63     -15.0199      1.00000
     64     -14.9930      1.00000
     65     -14.9302      1.00000
     66     -14.8931      1.00000
     67     -14.8537      1.00000
     68     -14.8160      1.00000
     69     -14.7589      1.00000
     70     -14.6935      1.00000
     71     -14.6622      1.00000
     72     -14.5955      1.00000
     73     -14.5499      1.00000
     74     -14.4580      1.00000
     75     -14.3771      1.00000
     76     -14.3346      1.00000
     77     -14.2560      1.00000
     78     -14.2346      1.00000
     79     -14.0853      1.00000
     80     -13.8814      1.00000
     81     -13.6787      1.00000
     82     -13.6008      1.00000
     83     -13.4856      1.00000
     84     -13.4381      1.00000
     85     -13.3355      1.00000
     86     -13.2107      1.00000
     87     -13.1385      1.00000
     88     -13.0728      1.00000
     89     -13.0149      1.00000
     90     -12.9891      1.00000
     91     -12.9605      1.00000
     92     -12.8573      1.00000
     93     -12.8319      1.00000
     94     -12.7398      1.00000
     95     -12.6478      1.00000
     96     -12.5501      1.00000
     97     -12.4438      1.00000
     98     -12.4203      1.00000
     99     -12.3562      1.00000
    100     -12.2779      1.00000
    101     -12.2159      1.00000
    102     -12.1819      1.00000
    103     -12.1291      1.00000
    104     -12.1116      1.00000
    105     -12.0520      1.00000
    106     -12.0091      1.00000
    107     -11.9419      1.00000
    108     -11.9322      1.00000
    109     -11.8709      1.00000
    110     -11.8407      1.00000
    111     -11.8191      1.00000
    112     -11.7803      1.00000
    113     -11.7398      1.00000
    114     -11.7348      1.00000
    115     -11.6903      1.00000
    116     -11.6550      1.00000
    117     -11.6326      1.00000
    118     -11.6086      1.00000
    119     -11.5784      1.00000
    120     -11.5707      1.00000
    121     -11.5150      1.00000
    122     -11.4769      1.00000
    123     -11.4590      1.00000
    124     -11.4509      1.00000
    125     -11.4234      1.00000
    126     -11.4127      1.00000
    127     -11.3749      1.00000
    128     -11.3359      1.00000
    129     -11.3254      1.00000
    130     -11.2831      1.00000
    131     -11.2474      1.00000
    132     -11.2234      1.00000
    133     -11.2005      1.00000
    134     -11.1889      1.00000
    135     -11.1544      1.00000
    136     -11.0692      1.00000
    137     -11.0016      1.00000
    138     -10.9351      1.00000
    139     -10.8631      1.00000
    140     -10.6480      1.00000
    141     -10.4893      1.00000
    142     -10.4330      1.00000
    143     -10.3289      1.00000
    144     -10.1915      1.00000
    145     -10.0910      1.00000
    146     -10.0539      1.00000
    147     -10.0368      1.00000
    148      -9.9854      1.00000
    149      -9.8575      1.00000
    150      -9.8288      1.00000
    151      -9.8213      1.00000
    152      -9.7535      1.00000
    153      -9.6924      1.00000
    154      -9.6790      1.00000
    155      -9.5917      1.00000
    156      -9.5516      1.00000
    157      -9.5286      1.00000
    158      -9.5138      1.00000
    159      -9.4265      1.00000
    160      -9.4071      1.00000
    161      -9.3641      1.00000
    162      -9.3051      1.00000
    163      -9.2969      1.00000
    164      -9.2628      1.00000
    165      -9.2266      1.00000
    166      -9.1823      1.00000
    167      -9.1327      1.00000
    168      -9.1095      1.00000
    169      -9.0646      1.00000
    170      -9.0472      1.00000
    171      -9.0201      1.00000
    172      -8.9565      1.00000
    173      -8.9250      1.00000
    174      -8.8670      1.00000
    175      -8.8293      1.00000
    176      -8.8182      1.00000
    177      -8.7566      1.00000
    178      -8.7368      1.00000
    179      -8.7108      1.00000
    180      -8.6434      1.00000
    181      -8.5636      1.00000
    182      -8.4109      1.00000
    183      -8.2543      1.00000
    184      -8.2012      1.00000
    185      -7.9466      1.00000
    186      -7.7232      1.00000
    187      -7.6967      1.00000
    188      -7.5818      1.00000
    189      -7.1720      1.00000
    190      -6.8529      1.00000
    191      -6.7368      1.00000
    192      -0.1944      1.00000
    193      -0.1117      1.00000
    194       0.0035      1.00000
    195       0.0810      1.00000
    196       0.1206      1.00000
    197       0.1673      1.00000
    198       0.4568      1.00000
    199       0.5869      1.00000
    200       0.6112      1.00000
    201       0.6705      1.00000
    202       0.7344      1.00000
    203       0.7441      1.00000
    204       0.7947      1.00000
    205       0.8315      1.00000
    206       0.8722      1.00000
    207       0.8868      1.00000
    208       0.9137      1.00000
    209       0.9512      1.00000
    210       0.9693      1.00000
    211       1.0198      1.00000
    212       1.0404      1.00000
    213       1.0698      1.00000
    214       1.0838      1.00000
    215       1.0883      1.00000
    216       1.1242      1.00000
    217       1.1631      1.00000
    218       1.1841      1.00000
    219       1.2263      1.00000
    220       1.2389      1.00000
    221       1.2694      1.00000
    222       1.2899      1.00000
    223       1.3117      1.00000
    224       1.3197      1.00000
    225       1.3435      1.00000
    226       1.3570      1.00000
    227       1.3855      1.00000
    228       1.4132      1.00000
    229       1.4301      1.00000
    230       1.4447      1.00000
    231       1.4792      1.00000
    232       1.4922      1.00000
    233       1.5263      1.00000
    234       1.5402      1.00000
    235       1.5763      1.00000
    236       1.6006      1.00000
    237       1.6265      1.00000
    238       1.6430      1.00000
    239       1.6624      1.00000
    240       1.6766      1.00000
    241       1.7095      1.00000
    242       1.7297      1.00000
    243       1.7561      1.00000
    244       1.7748      1.00000
    245       1.7952      1.00000
    246       1.8105      1.00000
    247       1.8377      1.00000
    248       1.8557      1.00000
    249       1.8856      1.00000
    250       1.9022      1.00000
    251       1.9386      1.00000
    252       1.9564      1.00000
    253       1.9797      1.00000
    254       2.0069      1.00000
    255       2.0243      1.00000
    256       2.0753      1.00000
    257       2.1040      1.00000
    258       2.1151      1.00000
    259       2.1703      1.00000
    260       2.2004      1.00000
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    263       2.2983      1.00000
    264       2.3149      1.00000
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    270       2.4974      1.00000
    271       2.5114      1.00000
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    273       2.5533      1.00000
    274       2.5855      1.00000
    275       2.6081      1.00000
    276       2.6190      1.00000
    277       2.6417      1.00000
    278       2.6953      1.00000
    279       2.7392      1.00000
    280       2.7456      1.00000
    281       2.7747      1.00000
    282       2.7839      1.00000
    283       2.8380      1.00000
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    288       2.9594      1.00000
    289       2.9666      1.00000
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    291       3.0120      1.00000
    292       3.0154      1.00000
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    296       3.1386      1.00000
    297       3.1599      1.00000
    298       3.1750      1.00000
    299       3.2179      1.00000
    300       3.2427      1.00000
    301       3.2519      1.00000
    302       3.2910      1.00000
    303       3.3032      1.00000
    304       3.3167      1.00000
    305       3.3348      1.00000
    306       3.3507      1.00000
    307       3.3950      1.00000
    308       3.4289      1.00000
    309       3.4313      1.00000
    310       3.4521      1.00000
    311       3.4843      1.00000
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    315       3.5299      1.00000
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    318       3.6040      1.00000
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    320       3.6258      1.00000
    321       3.6397      1.00000
    322       3.6718      1.00000
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    333       3.9100      1.00000
    334       3.9207      1.00000
    335       3.9518      1.00000
    336       3.9629      1.00000
    337       3.9933      1.00000
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    340       4.0553      1.00000
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    365       4.7550      1.00000
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    381       7.5772      0.74421
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    422       8.8453      0.00000
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    428       8.8999      0.00000
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    447       9.1484      0.00000
    448       9.1685      0.00000
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    450       9.1946      0.00000
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    452       9.2312      0.00000
    453       9.2392      0.00000
    454       9.2691      0.00000
    455       9.2840      0.00000
    456       9.3105      0.00000
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    461       9.8957      0.00000
    462      10.0852      0.00000
    463      10.2314      0.00000
    464      10.3157      0.00000
 Fermi energy:         7.7136542037

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7859      1.00000
      2     -31.0691      1.00000
      3     -30.9781      1.00000
      4     -30.8042      1.00000
      5     -30.6704      1.00000
      6     -30.6083      1.00000
      7     -30.5811      1.00000
      8     -30.5024      1.00000
      9     -30.4466      1.00000
     10     -30.4388      1.00000
     11     -30.4026      1.00000
     12     -30.3285      1.00000
     13     -30.2930      1.00000
     14     -30.2861      1.00000
     15     -30.1726      1.00000
     16     -30.1451      1.00000
     17     -30.1236      1.00000
     18     -30.0255      1.00000
     19     -29.9835      1.00000
     20     -29.9725      1.00000
     21     -29.9386      1.00000
     22     -29.9186      1.00000
     23     -29.8970      1.00000
     24     -29.8814      1.00000
     25     -29.7871      1.00000
     26     -29.7510      1.00000
     27     -29.7357      1.00000
     28     -29.7144      1.00000
     29     -29.7119      1.00000
     30     -29.6571      1.00000
     31     -29.5251      1.00000
     32     -25.3341      1.00000
     33     -17.3130      1.00000
     34     -16.9840      1.00000
     35     -16.7369      1.00000
     36     -16.4937      1.00000
     37     -16.4585      1.00000
     38     -16.3486      1.00000
     39     -16.3250      1.00000
     40     -16.1938      1.00000
     41     -16.1441      1.00000
     42     -16.0870      1.00000
     43     -16.0294      1.00000
     44     -15.8986      1.00000
     45     -15.8483      1.00000
     46     -15.7982      1.00000
     47     -15.7864      1.00000
     48     -15.7197      1.00000
     49     -15.7057      1.00000
     50     -15.6262      1.00000
     51     -15.5526      1.00000
     52     -15.5128      1.00000
     53     -15.4314      1.00000
     54     -15.4142      1.00000
     55     -15.3885      1.00000
     56     -15.3493      1.00000
     57     -15.3043      1.00000
     58     -15.2876      1.00000
     59     -15.2393      1.00000
     60     -15.2013      1.00000
     61     -15.1710      1.00000
     62     -15.0935      1.00000
     63     -15.0182      1.00000
     64     -14.9924      1.00000
     65     -14.9301      1.00000
     66     -14.8932      1.00000
     67     -14.8537      1.00000
     68     -14.8154      1.00000
     69     -14.7591      1.00000
     70     -14.6932      1.00000
     71     -14.6612      1.00000
     72     -14.5946      1.00000
     73     -14.5501      1.00000
     74     -14.4570      1.00000
     75     -14.3767      1.00000
     76     -14.3339      1.00000
     77     -14.2559      1.00000
     78     -14.2335      1.00000
     79     -14.0848      1.00000
     80     -13.8829      1.00000
     81     -13.6806      1.00000
     82     -13.6014      1.00000
     83     -13.4855      1.00000
     84     -13.4383      1.00000
     85     -13.3357      1.00000
     86     -13.2101      1.00000
     87     -13.1383      1.00000
     88     -13.0725      1.00000
     89     -13.0141      1.00000
     90     -12.9882      1.00000
     91     -12.9589      1.00000
     92     -12.8560      1.00000
     93     -12.8321      1.00000
     94     -12.7406      1.00000
     95     -12.6460      1.00000
     96     -12.5491      1.00000
     97     -12.4313      1.00000
     98     -12.4190      1.00000
     99     -12.3469      1.00000
    100     -12.2936      1.00000
    101     -12.2098      1.00000
    102     -12.1766      1.00000
    103     -12.1291      1.00000
    104     -12.1008      1.00000
    105     -12.0476      1.00000
    106     -12.0081      1.00000
    107     -11.9377      1.00000
    108     -11.9301      1.00000
    109     -11.8706      1.00000
    110     -11.8401      1.00000
    111     -11.8181      1.00000
    112     -11.7806      1.00000
    113     -11.7399      1.00000
    114     -11.7341      1.00000
    115     -11.6895      1.00000
    116     -11.6563      1.00000
    117     -11.6325      1.00000
    118     -11.6096      1.00000
    119     -11.5793      1.00000
    120     -11.5701      1.00000
    121     -11.5149      1.00000
    122     -11.4774      1.00000
    123     -11.4593      1.00000
    124     -11.4512      1.00000
    125     -11.4234      1.00000
    126     -11.4123      1.00000
    127     -11.3751      1.00000
    128     -11.3360      1.00000
    129     -11.3255      1.00000
    130     -11.2826      1.00000
    131     -11.2467      1.00000
    132     -11.2235      1.00000
    133     -11.2019      1.00000
    134     -11.1889      1.00000
    135     -11.1543      1.00000
    136     -11.0701      1.00000
    137     -11.0210      1.00000
    138     -10.9368      1.00000
    139     -10.8639      1.00000
    140     -10.6493      1.00000
    141     -10.4883      1.00000
    142     -10.4317      1.00000
    143     -10.3308      1.00000
    144     -10.1893      1.00000
    145     -10.0904      1.00000
    146     -10.0574      1.00000
    147     -10.0354      1.00000
    148      -9.9829      1.00000
    149      -9.8562      1.00000
    150      -9.8283      1.00000
    151      -9.8244      1.00000
    152      -9.7535      1.00000
    153      -9.6925      1.00000
    154      -9.6786      1.00000
    155      -9.5907      1.00000
    156      -9.5521      1.00000
    157      -9.5315      1.00000
    158      -9.5136      1.00000
    159      -9.4259      1.00000
    160      -9.4076      1.00000
    161      -9.3636      1.00000
    162      -9.3048      1.00000
    163      -9.2966      1.00000
    164      -9.2642      1.00000
    165      -9.2265      1.00000
    166      -9.1815      1.00000
    167      -9.1327      1.00000
    168      -9.1094      1.00000
    169      -9.0637      1.00000
    170      -9.0466      1.00000
    171      -9.0188      1.00000
    172      -8.9558      1.00000
    173      -8.9260      1.00000
    174      -8.8667      1.00000
    175      -8.8291      1.00000
    176      -8.8179      1.00000
    177      -8.7567      1.00000
    178      -8.7366      1.00000
    179      -8.7098      1.00000
    180      -8.6448      1.00000
    181      -8.5663      1.00000
    182      -8.4113      1.00000
    183      -8.2537      1.00000
    184      -8.2002      1.00000
    185      -7.9603      1.00000
    186      -7.7124      1.00000
    187      -7.7100      1.00000
    188      -7.5841      1.00000
    189      -7.1554      1.00000
    190      -6.9345      1.00000
    191      -6.6830      1.00000
    192      -0.1892      1.00000
    193      -0.1105      1.00000
    194       0.0087      1.00000
    195       0.0836      1.00000
    196       0.1207      1.00000
    197       0.1692      1.00000
    198       0.4601      1.00000
    199       0.5883      1.00000
    200       0.6124      1.00000
    201       0.6728      1.00000
    202       0.7361      1.00000
    203       0.7445      1.00000
    204       0.7968      1.00000
    205       0.8332      1.00000
    206       0.8748      1.00000
    207       0.8887      1.00000
    208       0.9161      1.00000
    209       0.9530      1.00000
    210       0.9699      1.00000
    211       1.0213      1.00000
    212       1.0427      1.00000
    213       1.0703      1.00000
    214       1.0867      1.00000
    215       1.0901      1.00000
    216       1.1260      1.00000
    217       1.1632      1.00000
    218       1.1842      1.00000
    219       1.2263      1.00000
    220       1.2413      1.00000
    221       1.2700      1.00000
    222       1.2906      1.00000
    223       1.3123      1.00000
    224       1.3208      1.00000
    225       1.3452      1.00000
    226       1.3578      1.00000
    227       1.3864      1.00000
    228       1.4148      1.00000
    229       1.4299      1.00000
    230       1.4465      1.00000
    231       1.4802      1.00000
    232       1.4928      1.00000
    233       1.5286      1.00000
    234       1.5403      1.00000
    235       1.5772      1.00000
    236       1.6015      1.00000
    237       1.6266      1.00000
    238       1.6442      1.00000
    239       1.6643      1.00000
    240       1.6783      1.00000
    241       1.7098      1.00000
    242       1.7325      1.00000
    243       1.7583      1.00000
    244       1.7770      1.00000
    245       1.7980      1.00000
    246       1.8131      1.00000
    247       1.8400      1.00000
    248       1.8569      1.00000
    249       1.8862      1.00000
    250       1.9017      1.00000
    251       1.9394      1.00000
    252       1.9582      1.00000
    253       1.9830      1.00000
    254       2.0097      1.00000
    255       2.0259      1.00000
    256       2.0750      1.00000
    257       2.1034      1.00000
    258       2.1142      1.00000
    259       2.1703      1.00000
    260       2.2008      1.00000
    261       2.2455      1.00000
    262       2.2802      1.00000
    263       2.2998      1.00000
    264       2.3154      1.00000
    265       2.3401      1.00000
    266       2.3922      1.00000
    267       2.4043      1.00000
    268       2.4359      1.00000
    269       2.4628      1.00000
    270       2.4981      1.00000
    271       2.5132      1.00000
    272       2.5259      1.00000
    273       2.5539      1.00000
    274       2.5844      1.00000
    275       2.6075      1.00000
    276       2.6188      1.00000
    277       2.6463      1.00000
    278       2.6962      1.00000
    279       2.7411      1.00000
    280       2.7467      1.00000
    281       2.7749      1.00000
    282       2.7842      1.00000
    283       2.8370      1.00000
    284       2.8662      1.00000
    285       2.8890      1.00000
    286       2.9061      1.00000
    287       2.9284      1.00000
    288       2.9619      1.00000
    289       2.9637      1.00000
    290       2.9805      1.00000
    291       3.0120      1.00000
    292       3.0171      1.00000
    293       3.0722      1.00000
    294       3.0822      1.00000
    295       3.1075      1.00000
    296       3.1390      1.00000
    297       3.1581      1.00000
    298       3.1698      1.00000
    299       3.2159      1.00000
    300       3.2446      1.00000
    301       3.2531      1.00000
    302       3.2919      1.00000
    303       3.3026      1.00000
    304       3.3168      1.00000
    305       3.3351      1.00000
    306       3.3488      1.00000
    307       3.3959      1.00000
    308       3.4275      1.00000
    309       3.4316      1.00000
    310       3.4513      1.00000
    311       3.4794      1.00000
    312       3.4868      1.00000
    313       3.4991      1.00000
    314       3.5242      1.00000
    315       3.5308      1.00000
    316       3.5413      1.00000
    317       3.5787      1.00000
    318       3.6015      1.00000
    319       3.6211      1.00000
    320       3.6280      1.00000
    321       3.6405      1.00000
    322       3.6737      1.00000
    323       3.6894      1.00000
    324       3.6906      1.00000
    325       3.7666      1.00000
    326       3.7741      1.00000
    327       3.7795      1.00000
    328       3.7994      1.00000
    329       3.8171      1.00000
    330       3.8583      1.00000
    331       3.8619      1.00000
    332       3.8897      1.00000
    333       3.9103      1.00000
    334       3.9216      1.00000
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    336       3.9626      1.00000
    337       3.9962      1.00000
    338       4.0003      1.00000
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    340       4.0518      1.00000
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    343       4.1440      1.00000
    344       4.1477      1.00000
    345       4.1840      1.00000
    346       4.2012      1.00000
    347       4.2245      1.00000
    348       4.2739      1.00000
    349       4.2871      1.00000
    350       4.3122      1.00000
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    380       5.4073      1.00000
    381       7.6631      0.92362
    382       7.7653      0.07190
    383       7.8061      0.00447
    384       7.9369      0.00000
    385       8.0016      0.00000
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    387       8.3153      0.00000
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    404       8.6797      0.00000
    405       8.6833      0.00000
    406       8.6925      0.00000
    407       8.7043      0.00000
    408       8.7090      0.00000
    409       8.7140      0.00000
    410       8.7238      0.00000
    411       8.7332      0.00000
    412       8.7398      0.00000
    413       8.7507      0.00000
    414       8.7558      0.00000
    415       8.7713      0.00000
    416       8.7771      0.00000
    417       8.8006      0.00000
    418       8.8039      0.00000
    419       8.8165      0.00000
    420       8.8214      0.00000
    421       8.8471      0.00000
    422       8.8558      0.00000
    423       8.8691      0.00000
    424       8.8802      0.00000
    425       8.8885      0.00000
    426       8.8970      0.00000
    427       8.9052      0.00000
    428       8.9181      0.00000
    429       8.9228      0.00000
    430       8.9441      0.00000
    431       8.9498      0.00000
    432       8.9596      0.00000
    433       8.9675      0.00000
    434       8.9803      0.00000
    435       8.9847      0.00000
    436       9.0058      0.00000
    437       9.0286      0.00000
    438       9.0496      0.00000
    439       9.0619      0.00000
    440       9.0847      0.00000
    441       9.1022      0.00000
    442       9.1054      0.00000
    443       9.1231      0.00000
    444       9.1432      0.00000
    445       9.1516      0.00000
    446       9.1576      0.00000
    447       9.1734      0.00000
    448       9.1773      0.00000
    449       9.1873      0.00000
    450       9.2053      0.00000
    451       9.2181      0.00000
    452       9.2330      0.00000
    453       9.2621      0.00000
    454       9.2806      0.00000
    455       9.2989      0.00000
    456       9.3469      0.00000
    457       9.3822      0.00000
    458       9.4906      0.00000
    459       9.6440      0.00000
    460       9.6582      0.00000
    461      10.0091      0.00000
    462      10.0913      0.00000
    463      10.2890      0.00000
    464      10.6182      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.798 -16.368  -0.010  -0.010   0.012   0.012   0.014  -0.005
-16.368   8.102   0.003   0.002  -0.006  -0.004  -0.004   0.004
 -0.010   0.003  10.640  -0.002   0.001  -5.333   0.004  -0.000
 -0.010   0.002  -0.002  10.638   0.008   0.004  -5.330  -0.005
  0.012  -0.006   0.001   0.008  10.639  -0.000  -0.005  -5.334
  0.012  -0.004  -5.333   0.004  -0.000  14.047  -0.004  -0.000
  0.014  -0.004   0.004  -5.330  -0.005  -0.004  14.044   0.004
 -0.005   0.004  -0.000  -0.005  -5.334  -0.000   0.004  14.048
  0.000  -0.000   0.004  -0.000  -0.002  -0.001  -0.000   0.003
 -0.001   0.000  -0.001  -0.002  -0.000   0.003   0.003  -0.000
 -0.000   0.000   0.002  -0.003  -0.002  -0.002   0.005   0.001
  0.004  -0.002  -0.000   0.004  -0.001  -0.000  -0.001   0.003
 -0.000   0.000   0.003  -0.000   0.003  -0.004   0.000  -0.001
 -0.000   0.000  -0.008   0.001   0.004   0.003   0.000  -0.006
  0.003  -0.001   0.003   0.004   0.001  -0.007  -0.006   0.000
  0.001  -0.000  -0.004   0.007   0.004   0.004  -0.009  -0.001
 -0.008   0.004   0.001  -0.008   0.003   0.000   0.002  -0.007
  0.000  -0.000  -0.007   0.000  -0.006   0.007  -0.000   0.002
 -0.004   0.002   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.007   0.004  -0.003  -0.001  -0.003   0.003   0.001   0.001
 -0.005   0.002   0.007  -0.002   0.000  -0.002   0.000  -0.000
  0.005  -0.002   0.003  -0.017   0.003  -0.001   0.004  -0.003
 -0.001   0.000   0.000  -0.005   0.007  -0.000   0.005  -0.002
  0.001  -0.000   0.002   0.001  -0.005  -0.001  -0.001   0.004
  0.002  -0.001  -0.001  -0.001  -0.010   0.000   0.000   0.002
 -0.004   0.002   0.012  -0.000  -0.003  -0.004   0.000   0.001
 -0.007   0.004  -0.003  -0.001  -0.003   0.003   0.001   0.001
 -0.005   0.002   0.006  -0.002   0.000  -0.002   0.001  -0.000
  0.005  -0.002   0.003  -0.016   0.003  -0.001   0.004  -0.003
 -0.001   0.000   0.000  -0.005   0.006  -0.000   0.005  -0.002
  0.001  -0.000   0.002   0.001  -0.004  -0.001  -0.001   0.004
  0.002  -0.001  -0.001  -0.001  -0.010   0.000   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.798 -16.368  -0.010  -0.010   0.012   0.012   0.013  -0.005
-16.368   8.103   0.003   0.002  -0.006  -0.004  -0.003   0.004
 -0.010   0.003  10.640  -0.002   0.001  -5.333   0.004  -0.000
 -0.010   0.002  -0.002  10.638   0.008   0.004  -5.330  -0.005
  0.012  -0.006   0.001   0.008  10.639  -0.000  -0.005  -5.334
  0.012  -0.004  -5.333   0.004  -0.000  14.048  -0.004  -0.000
  0.013  -0.003   0.004  -5.330  -0.005  -0.004  14.045   0.003
 -0.005   0.004  -0.000  -0.005  -5.334  -0.000   0.003  14.049
  0.000  -0.000   0.004  -0.000  -0.002  -0.001  -0.000   0.003
 -0.001   0.000  -0.001  -0.002  -0.000   0.003   0.003  -0.000
 -0.001   0.000   0.002  -0.003  -0.002  -0.002   0.005   0.001
  0.004  -0.002  -0.000   0.004  -0.001  -0.000  -0.001   0.003
 -0.000   0.000   0.003  -0.000   0.003  -0.004   0.000  -0.001
 -0.001   0.000  -0.008   0.001   0.004   0.003   0.000  -0.006
  0.003  -0.001   0.003   0.004   0.001  -0.007  -0.006   0.000
  0.002  -0.001  -0.004   0.007   0.004   0.004  -0.009  -0.001
 -0.008   0.004   0.001  -0.008   0.003   0.000   0.002  -0.007
  0.000  -0.000  -0.007   0.000  -0.006   0.007  -0.000   0.002
 -0.004   0.002   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.007   0.004  -0.003  -0.001  -0.003   0.003   0.001   0.001
 -0.005   0.002   0.007  -0.002   0.000  -0.002   0.000  -0.000
  0.005  -0.002   0.003  -0.016   0.003  -0.001   0.004  -0.003
 -0.001   0.000   0.000  -0.005   0.007  -0.000   0.004  -0.002
  0.001  -0.000   0.002   0.002  -0.004  -0.001  -0.001   0.004
  0.001  -0.001  -0.001  -0.001  -0.010  -0.000   0.000   0.002
 -0.004   0.002   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.007   0.004  -0.003  -0.001  -0.003   0.003   0.001   0.001
 -0.004   0.002   0.006  -0.002   0.000  -0.002   0.000  -0.000
  0.005  -0.002   0.003  -0.016   0.003  -0.001   0.004  -0.003
 -0.001   0.000   0.000  -0.005   0.006  -0.000   0.004  -0.002
  0.001  -0.000   0.002   0.002  -0.004  -0.001  -0.001   0.004
  0.001  -0.001  -0.001  -0.001  -0.010  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.902  -0.305  -0.001  -0.001   0.001   0.000   0.000   0.000   0.000   0.000   0.002   0.000  -0.001   0.000  -0.001   0.000
 -0.305   0.929  -0.012  -0.012   0.007   0.008   0.008  -0.001   0.008  -0.019  -0.016   0.056   0.004   0.003  -0.001  -0.004
 -0.001  -0.012   2.060  -0.000   0.000  -0.081   0.001  -0.000  -0.003  -0.019  -0.013  -0.025  -0.017  -0.001  -0.001  -0.001
 -0.001  -0.012  -0.000   2.058   0.001   0.001  -0.079  -0.001  -0.025  -0.018   0.022   0.004   0.002  -0.001  -0.001   0.002
  0.001   0.007   0.000   0.001   2.061  -0.000  -0.001  -0.081  -0.017  -0.025  -0.002  -0.014   0.012  -0.001  -0.001   0.000
  0.000   0.008  -0.081   0.001  -0.000   0.019  -0.000   0.000   0.003   0.014   0.004   0.015   0.005   0.001   0.003   0.001
  0.000   0.008   0.001  -0.079  -0.001  -0.000   0.018   0.001   0.015   0.013  -0.005  -0.000  -0.001   0.003   0.003  -0.001
  0.000  -0.001  -0.000  -0.001  -0.081   0.000   0.001   0.019   0.012   0.015   0.000   0.011  -0.004   0.003   0.003  -0.000
  0.000   0.008  -0.003  -0.025  -0.017   0.003   0.015   0.012   0.786   0.063  -0.009  -0.015  -0.046   0.157   0.016  -0.002
  0.000  -0.019  -0.019  -0.018  -0.025   0.014   0.013   0.015   0.063   0.770   0.021   0.011   0.004   0.016   0.151   0.004
  0.002  -0.016  -0.013   0.022  -0.002   0.004  -0.005   0.000  -0.009   0.021   0.284   0.002   0.002  -0.002   0.004   0.051
  0.000   0.056  -0.025   0.004  -0.014   0.015  -0.000   0.011  -0.015   0.011   0.002   0.777   0.001  -0.002   0.003   0.000
 -0.001   0.004  -0.017   0.002   0.012   0.005  -0.001  -0.004  -0.046   0.004   0.002   0.001   0.289  -0.010   0.001   0.000
  0.000   0.003  -0.001  -0.001  -0.001   0.001   0.003   0.003   0.157   0.016  -0.002  -0.002  -0.010   0.033   0.004  -0.000
 -0.001  -0.001  -0.001  -0.001  -0.001   0.003   0.003   0.003   0.016   0.151   0.004   0.003   0.001   0.004   0.031   0.001
  0.000  -0.004  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.002   0.004   0.051   0.000   0.000  -0.000   0.001   0.009
  0.001   0.014  -0.001  -0.000  -0.001   0.003   0.000   0.002  -0.002   0.003   0.000   0.153   0.000  -0.000   0.001   0.000
 -0.000   0.001  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.010   0.001   0.000   0.000   0.052  -0.002   0.000   0.000
  0.013  -0.241   0.247  -0.004  -0.057  -0.165   0.002   0.025   0.004  -0.135   0.007  -0.192  -0.152  -0.001  -0.030   0.003
  0.002  -0.561   0.041   0.002  -0.017  -0.059  -0.009   0.008  -0.482  -0.090  -0.054  -0.527   0.079  -0.109  -0.025  -0.010
  0.005  -0.231   0.153   0.008   0.010  -0.108  -0.013  -0.001  -0.018  -0.001  -0.133  -0.245   0.003  -0.005  -0.002  -0.025
 -0.018   0.301   0.029  -0.334  -0.013  -0.014   0.209   0.031   0.310   0.146  -0.154  -0.002  -0.026   0.064   0.034  -0.028
 -0.001  -0.003   0.001  -0.013   0.157  -0.000  -0.019  -0.112  -0.181  -0.244  -0.007   0.028   0.028  -0.039  -0.051  -0.002
 -0.002   0.027   0.018   0.003  -0.032  -0.005  -0.004   0.002   0.076  -0.094  -0.002   0.096  -0.169   0.017  -0.019   0.000
 -0.010   0.093  -0.040  -0.029  -0.247   0.038   0.025   0.162  -0.004   0.328  -0.014   0.157  -0.009   0.002   0.067  -0.005
 -0.015   0.263  -0.312   0.007   0.069   0.187  -0.004  -0.029  -0.007   0.149  -0.006   0.212   0.169   0.001   0.033  -0.003
 -0.005   0.618  -0.054  -0.002   0.026   0.064   0.009  -0.011   0.519   0.089   0.060   0.568  -0.086   0.117   0.026   0.011
 -0.007   0.252  -0.196  -0.010  -0.009   0.123   0.014   0.000   0.019   0.001   0.146   0.269  -0.002   0.005   0.003   0.028
  0.020  -0.326  -0.039   0.418   0.020   0.017  -0.238  -0.034  -0.342  -0.157   0.174   0.008   0.029  -0.070  -0.037   0.031
  0.001   0.002  -0.001   0.010  -0.202  -0.000   0.021   0.128   0.200   0.268   0.006  -0.034  -0.032   0.043   0.055   0.002
  0.002  -0.031  -0.022  -0.004   0.035   0.006   0.004  -0.002  -0.082   0.105   0.003  -0.103   0.185  -0.018   0.021  -0.000
  0.010  -0.097   0.052   0.036   0.310  -0.042  -0.027  -0.183   0.005  -0.362   0.014  -0.172   0.008  -0.002  -0.074   0.005
 total augmentation occupancy for first ion, spin component:           2
  0.001   0.002  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.005  -0.002  -0.003  -0.004   0.000   0.001   0.000   0.005   0.004  -0.003  -0.003  -0.000   0.001   0.000  -0.001
  0.001   0.005   0.002   0.003   0.002   0.000  -0.001  -0.000   0.000   0.001   0.001   0.001  -0.000   0.000  -0.000  -0.000
  0.000   0.001   0.002  -0.000   0.003  -0.000   0.000  -0.001   0.002  -0.000   0.001   0.001   0.003   0.000   0.000   0.001
  0.000  -0.004   0.002   0.006   0.002  -0.000  -0.001  -0.001  -0.002  -0.003   0.003  -0.002   0.002  -0.001  -0.001   0.000
  0.000   0.001   0.002   0.003  -0.001   0.000   0.000   0.001  -0.000   0.000   0.003   0.002  -0.002  -0.000  -0.000   0.000
 -0.000   0.001  -0.002  -0.001  -0.002   0.000   0.000   0.000   0.004   0.003  -0.001  -0.002   0.001   0.001   0.001  -0.000
  0.000  -0.005   0.005   0.003   0.002  -0.000  -0.000  -0.000  -0.003  -0.003  -0.000  -0.005   0.003  -0.000  -0.000   0.000
  0.000  -0.005   0.002   0.004   0.004  -0.000  -0.001  -0.000  -0.005  -0.004   0.003   0.003   0.000  -0.001  -0.000   0.001
 -0.001  -0.006  -0.001  -0.003  -0.002  -0.000   0.001   0.000  -0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.000
 -0.000  -0.001  -0.002   0.000  -0.003   0.000  -0.000   0.000  -0.002   0.001  -0.001  -0.001  -0.003  -0.000  -0.000  -0.001
 -0.000   0.004  -0.002  -0.006  -0.002   0.000   0.001   0.001   0.002   0.003  -0.002   0.001  -0.002   0.001   0.001  -0.000
 -0.000  -0.002  -0.002  -0.003   0.001  -0.000  -0.000  -0.001   0.000  -0.001  -0.003  -0.002   0.002   0.000   0.000  -0.000
  0.000  -0.001   0.002   0.001   0.002  -0.000  -0.000  -0.000  -0.004  -0.003   0.001   0.002  -0.001  -0.001  -0.001   0.000
 -0.000   0.004  -0.005  -0.003  -0.002  -0.000   0.000   0.000   0.003   0.002   0.001   0.005  -0.003   0.000   0.000  -0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


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|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -33.91     12.74
 species Ce NT=   1 L=   0     0.990    -0.094
 species Ce NT=   1 L=   1     0.969     0.000
 species Ce NT=   1 L=   2     0.726    -0.774
 species Ce NT=   1 L=   3     0.976     0.981
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.031   5.846   0.970   0.788   9.635
    2        2.045   5.852   1.113   0.863   9.873
    3        2.085   5.843   0.965   0.769   9.662
    4        2.038   5.847   1.030   0.824   9.740
    5        2.030   5.845   0.942   0.782   9.599
    6        2.040   5.846   1.040   0.825   9.751
    7        2.036   5.848   0.991   0.814   9.689
    8        2.044   5.848   1.059   0.864   9.815
    9        2.083   5.771   0.826   0.504   9.184
   10        2.049   5.847   1.129   0.871   9.896
   11        2.038   5.852   1.020   0.825   9.734
   12        2.073   5.841   0.718   0.976   9.609
   13        2.030   5.838   0.961   0.818   9.646
   14        2.043   5.848   1.042   0.824   9.757
   15        2.041   5.841   1.026   0.816   9.724
   16        2.039   5.835   1.047   0.861   9.782
   17        2.059   5.715   1.139   0.741   9.654
   18        2.039   5.849   1.001   0.817   9.707
   19        2.100   5.837   0.910   2.557  11.404
   20        2.049   5.816   1.075   0.850   9.791
   21        2.053   5.804   1.103   0.877   9.836
   22        2.037   5.844   1.002   0.820   9.702
   23        2.042   5.854   1.042   0.849   9.787
   24        2.029   5.842   0.929   0.776   9.575
   25        2.038   5.845   1.003   0.818   9.703
   26        2.052   5.846   1.172   0.889   9.959
   27        2.051   5.829   1.156   0.874   9.911
   28        2.034   5.831   0.920   0.795   9.580
   29        2.039   5.852   1.026   0.840   9.757
   30        2.036   5.845   0.983   0.801   9.665
   31        2.039   5.852   1.023   0.817   9.732
   32        2.045   5.848   1.073   0.886   9.852
   33        1.596   3.546   0.000   0.000   5.142
   34        1.579   3.475   0.000   0.000   5.055
   35        1.577   3.483   0.000   0.000   5.060
   36        1.586   3.538   0.000   0.000   5.125
   37        1.594   3.569   0.000   0.000   5.163
   38        1.581   3.481   0.000   0.000   5.062
   39        1.582   3.499   0.000   0.000   5.082
   40        1.582   3.511   0.000   0.000   5.093
   41        1.582   3.510   0.000   0.000   5.092
   42        1.583   3.543   0.000   0.000   5.127
   43        1.573   3.489   0.000   0.000   5.062
   44        1.571   3.450   0.000   0.000   5.021
   45        1.579   3.506   0.000   0.000   5.085
   46        1.586   3.539   0.000   0.000   5.125
   47        1.577   3.500   0.000   0.000   5.077
   48        1.581   3.506   0.000   0.000   5.088
   49        1.586   3.455   0.000   0.000   5.041
   50        1.577   3.509   0.000   0.000   5.086
   51        1.582   3.518   0.000   0.000   5.100
   52        1.585   3.513   0.000   0.000   5.097
   53        1.581   3.522   0.000   0.000   5.103
   54        1.590   3.546   0.000   0.000   5.135
   55        1.577   3.490   0.000   0.000   5.067
   56        1.574   3.485   0.000   0.000   5.059
   57        1.581   3.508   0.000   0.000   5.090
   58        1.581   3.536   0.000   0.000   5.117
   59        1.577   3.502   0.000   0.000   5.079
   60        1.570   3.456   0.000   0.000   5.027
   61        1.582   3.526   0.000   0.000   5.108
   62        1.583   3.527   0.000   0.000   5.110
   63        1.582   3.532   0.000   0.000   5.114
   64        1.584   3.554   0.000   0.000   5.138
   65        1.577   3.485   0.000   0.000   5.062
   66        1.595   3.582   0.000   0.000   5.177
   67        1.579   3.509   0.000   0.000   5.088
   68        1.582   3.524   0.000   0.000   5.105
   69        1.577   3.499   0.000   0.000   5.076
   70        1.590   3.551   0.000   0.000   5.142
   71        1.578   3.518   0.000   0.000   5.097
   72        1.592   3.531   0.000   0.000   5.123
   73        1.584   3.506   0.000   0.000   5.090
   74        1.580   3.469   0.000   0.000   5.048
   75        1.591   3.561   0.000   0.000   5.152
   76        1.579   3.501   0.000   0.000   5.080
   77        1.596   3.580   0.000   0.000   5.176
   78        1.581   3.525   0.000   0.000   5.106
   79        1.575   3.450   0.000   0.000   5.025
   80        1.582   3.455   0.000   0.000   5.036
   81        1.587   3.545   0.000   0.000   5.131
   82        1.590   3.537   0.000   0.000   5.127
   83        1.572   3.469   0.000   0.000   5.042
   84        1.582   3.510   0.000   0.000   5.092
   85        1.581   3.482   0.000   0.000   5.063
   86        1.578   3.512   0.000   0.000   5.090
   87        1.582   3.535   0.000   0.000   5.118
   88        1.581   3.526   0.000   0.000   5.107
   89        1.582   3.455   0.000   0.000   5.037
   90        1.586   3.510   0.000   0.000   5.096
   91        1.583   3.526   0.000   0.000   5.108
   92        1.578   3.505   0.000   0.000   5.082
   93        1.579   3.500   0.000   0.000   5.079
   94        1.577   3.500   0.000   0.000   5.077
   95        1.582   3.523   0.000   0.000   5.105
--------------------------------------------------
tot        165.151 407.962  32.436  28.030 633.580



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.001   0.000  -0.000  -0.001  -0.000
    2        0.000  -0.000   0.000   0.001   0.001
    3        0.001   0.001   0.001  -0.013  -0.009
    4       -0.000   0.000  -0.000  -0.002  -0.002
    5       -0.000   0.000  -0.000  -0.003  -0.003
    6        0.000  -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000   0.000   0.000
    8       -0.000  -0.000  -0.000  -0.001  -0.001
    9       -0.001   0.001   0.002  -0.005  -0.002
   10       -0.001  -0.000  -0.001  -0.000  -0.002
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.001  -0.000  -0.001   0.002  -0.000
   13        0.000  -0.000   0.000  -0.028  -0.027
   14        0.000   0.000   0.000  -0.001  -0.000
   15        0.000  -0.000   0.000   0.000   0.000
   16        0.000   0.000   0.001  -0.010  -0.009
   17       -0.000  -0.003   0.002  -0.007  -0.008
   18       -0.000   0.000  -0.000  -0.000  -0.000
   19       -0.003  -0.001   0.001   0.084   0.081
   20        0.000  -0.000  -0.000   0.000  -0.000
   21        0.000   0.000  -0.000  -0.001  -0.001
   22       -0.000  -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.001  -0.001
   24       -0.000  -0.000   0.000   0.001   0.000
   25       -0.000  -0.000   0.000  -0.002  -0.003
   26       -0.001  -0.000   0.000  -0.002  -0.002
   27        0.001  -0.000  -0.000   0.003   0.003
   28        0.001   0.000  -0.000  -0.008  -0.008
   29        0.000  -0.000  -0.000  -0.007  -0.007
   30        0.000   0.000   0.000   0.000   0.001
   31       -0.000   0.000   0.000   0.001   0.001
   32       -0.000  -0.000  -0.000  -0.000  -0.000
   33       -0.000  -0.006   0.000   0.000  -0.006
   34       -0.000   0.001   0.000   0.000   0.001
   35       -0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000   0.000  -0.000
   37       -0.000   0.002   0.000   0.000   0.002
   38        0.000  -0.000   0.000   0.000  -0.000
   39        0.000   0.001   0.000   0.000   0.001
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.002   0.000   0.000  -0.002
   42        0.000   0.000   0.000   0.000   0.000
   43        0.000  -0.000   0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000   0.000
   45       -0.000   0.000   0.000   0.000   0.000
   46        0.000   0.005   0.000   0.000   0.005
   47       -0.000  -0.000   0.000   0.000  -0.000
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000   0.002   0.000   0.000   0.001
   50       -0.000   0.000   0.000   0.000   0.000
   51        0.000   0.000   0.000   0.000   0.000
   52       -0.000   0.000   0.000   0.000   0.000
   53       -0.000  -0.000   0.000   0.000  -0.000
   54       -0.000  -0.001   0.000   0.000  -0.001
   55       -0.000  -0.001   0.000   0.000  -0.001
   56       -0.000  -0.001   0.000   0.000  -0.001
   57       -0.000  -0.001   0.000   0.000  -0.001
   58        0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.001   0.000   0.000  -0.001
   60       -0.000  -0.000   0.000   0.000  -0.001
   61        0.000   0.001   0.000   0.000   0.001
   62        0.000   0.002   0.000   0.000   0.002
   63        0.000   0.001   0.000   0.000   0.001
   64        0.000  -0.001   0.000   0.000  -0.001
   65        0.000   0.001   0.000   0.000   0.001
   66        0.000   0.001   0.000   0.000   0.001
   67       -0.000  -0.000   0.000   0.000  -0.000
   68        0.000  -0.001   0.000   0.000  -0.001
   69        0.000   0.000   0.000   0.000   0.000
   70        0.000   0.001   0.000   0.000   0.001
   71       -0.000  -0.001   0.000   0.000  -0.001
   72        0.000   0.003   0.000   0.000   0.004
   73        0.000  -0.000   0.000   0.000  -0.000
   74        0.000   0.001   0.000   0.000   0.001
   75       -0.000  -0.001   0.000   0.000  -0.001
   76       -0.000  -0.001   0.000   0.000  -0.001
   77       -0.000  -0.002   0.000   0.000  -0.002
   78       -0.000  -0.000   0.000   0.000  -0.000
   79       -0.000  -0.002   0.000   0.000  -0.002
   80       -0.000   0.001   0.000   0.000   0.001
   81        0.000  -0.000   0.000   0.000  -0.000
   82       -0.000   0.001   0.000   0.000   0.001
   83        0.000  -0.000   0.000   0.000  -0.000
   84       -0.000  -0.001   0.000   0.000  -0.001
   85       -0.000  -0.001   0.000   0.000  -0.001
   86       -0.000   0.000   0.000   0.000   0.000
   87        0.000   0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000   0.000
   89        0.000  -0.001   0.000   0.000  -0.001
   90       -0.000   0.000   0.000   0.000   0.000
   91       -0.000   0.001   0.000   0.000   0.001
   92       -0.000   0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000   0.000  -0.001
   95        0.000  -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot         -0.003   0.000   0.005   0.003   0.005

    CHARGE:  cpu time      0.0762: real time      0.0762
    FORLOC:  cpu time      0.0179: real time      0.0179
    FORHF :  cpu time     55.1095: real time     55.1399
    FORNL :  cpu time      0.6475: real time      0.6483
    STRESS:  cpu time      1.9488: real time      1.9502
    FORCOR:  cpu time      0.2798: real time      0.2799
    FORHAR:  cpu time      0.0272: real time      0.0275
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0014: real time      0.0015

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18160.04406-18112.33284-17902.73000  -138.29981  -380.60778   142.24491
  Hartree  3874.49712  3834.23063  4023.02756  -139.52948  -189.93362   115.06936
  E(xc)   -2775.78153 -2775.95351 -2776.07983    -0.04609    -0.55831    -0.07283
  Local   -1911.79450 -1927.60225 -2320.38204   278.99701   569.07529  -266.85475
  n-local   734.40611   741.50561   741.96371     2.64281     4.73244     3.18713
  augment  -555.82172  -548.44361  -546.41615    -0.41747    -0.13760     3.27826
  Kinetic 15539.02317 15550.74702 15540.18299    -3.21667    -8.90584    -0.46491
  Fock     -978.75337  -983.27497  -986.53456     1.55901     3.94164    -0.74142
  -------------------------------------------------------------------------------------
  Total     125.90332   139.04819   133.20377     1.68931    -2.39378    -4.35425
  in kB     163.22380   180.26509   172.68826     2.19006    -3.10335    -5.64494
  external pressure =      172.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.865E+01 -.223E+02 -.122E+02   -.108E+02 0.162E+02 0.533E+01   0.315E+00 -.701E+00 -.694E+00   0.995E+00 0.509E+01 0.541E+01
   -.682E+01 0.376E+02 -.182E+02   0.137E+02 -.373E+02 0.132E+02   0.649E+00 -.161E+01 -.416E+00   -.623E+01 0.161E+01 0.490E+01
   0.389E+02 -.200E+02 0.154E+02   -.252E+02 0.139E+02 -.939E+01   0.331E+00 -.132E+01 0.293E+00   -.154E+02 0.726E+01 -.743E+01
   0.531E+01 0.313E+01 -.576E+02   -.309E+01 -.347E+01 0.536E+02   -.869E+00 -.146E+01 0.147E+01   -.683E+00 0.160E+01 0.313E+01
   -.168E+02 -.141E+03 -.971E+02   0.878E+01 0.140E+03 0.942E+02   0.530E+00 0.393E-01 -.147E+01   0.610E+01 0.287E+01 0.533E+01
   0.159E+03 -.382E+02 -.113E+03   -.160E+03 0.422E+02 0.109E+03   -.162E+00 0.266E+01 -.158E+01   -.540E-01 -.425E+01 0.580E+01
   0.474E+02 0.147E+02 -.904E+01   -.431E+02 -.146E+02 0.786E+01   -.479E+00 0.743E+00 -.461E+00   -.331E+01 -.208E+01 0.183E+01
   -.372E+02 -.655E+02 0.524E+02   0.222E+02 0.593E+02 -.437E+02   0.148E+00 0.958E+00 -.193E+01   0.142E+02 0.366E+01 -.759E+01
   0.217E+03 -.256E+03 -.186E+03   -.217E+03 0.249E+03 0.179E+03   -.168E+01 0.193E+01 0.235E+01   0.174E+01 0.471E+01 0.298E+01
   0.123E+02 0.513E+02 0.508E+02   -.736E+01 -.417E+02 -.538E+02   0.271E+01 -.174E+00 -.309E+01   -.570E+01 -.803E+01 0.233E+01
   0.271E+02 -.706E+02 0.125E+02   -.293E+02 0.640E+02 -.814E+01   -.183E+00 -.345E+00 0.778E+00   0.194E+01 0.699E+01 -.430E+01
   0.122E+03 -.280E+02 -.305E+02   -.108E+03 0.165E+02 0.355E+02   -.171E+00 -.323E+00 0.474E+00   -.154E+02 0.120E+02 -.463E+01
   0.313E+02 -.638E+02 -.344E+02   -.193E+02 0.582E+02 0.272E+02   0.437E+00 0.779E+00 0.129E+01   -.132E+02 0.473E+01 0.720E+01
   -.150E+03 -.277E+02 -.112E+03   0.150E+03 0.276E+02 0.109E+03   0.220E+01 0.186E+01 0.121E+01   -.145E+00 -.144E+01 0.350E+01
   0.705E+02 0.159E+03 -.114E+03   -.719E+02 -.156E+03 0.110E+03   -.291E+01 -.171E+01 0.115E+01   0.325E+01 -.286E+01 0.344E+01
   -.146E+03 -.160E+03 0.373E+02   0.152E+03 0.148E+03 -.307E+02   0.404E+00 0.106E+01 -.125E+01   -.214E+01 0.155E+02 -.828E+01
   -.310E+03 0.252E+03 -.204E+03   0.299E+03 -.242E+03 0.196E+03   0.477E+01 -.461E+01 0.516E+01   0.583E+01 -.524E+01 -.508E-01
   0.130E+03 0.125E+03 0.290E+02   -.131E+03 -.125E+03 -.300E+02   -.263E+00 0.714E+00 -.229E+00   -.184E+01 -.327E+01 -.720E-01
   -.416E+01 -.861E+01 0.896E+01   0.919E+01 0.341E+01 -.692E+01   -.541E+00 0.153E+00 -.282E+00   -.282E+01 0.490E+01 -.160E+01
   -.198E+03 -.304E+03 0.225E+03   0.179E+03 0.288E+03 -.217E+03   0.264E+01 0.273E+01 -.263E+01   0.164E+02 0.145E+02 -.545E+01
   0.223E+03 0.233E+03 0.234E+03   -.223E+03 -.220E+03 -.226E+03   -.159E+01 -.409E+01 -.277E+01   0.600E-01 -.692E+01 -.598E+01
   0.367E+02 0.504E+02 -.304E+02   -.235E+02 -.393E+02 0.333E+02   -.120E+01 -.514E+00 0.193E+01   -.135E+02 -.124E+02 -.247E+01
   -.420E+02 -.456E+02 0.155E+01   0.307E+02 0.433E+02 -.807E+01   0.413E+00 0.928E+00 -.728E+00   0.115E+02 0.153E+01 0.857E+01
   0.270E+02 -.481E+02 0.767E+02   -.304E+02 0.463E+02 -.742E+02   -.169E-01 0.406E-01 -.189E+00   0.290E+01 0.197E+01 -.236E+01
   0.389E+02 0.424E+02 0.809E+02   -.363E+02 -.368E+02 -.760E+02   0.130E+00 -.844E+00 -.239E+01   -.341E+01 -.363E+01 -.125E+01
   -.147E+03 0.154E+03 0.363E+02   0.150E+03 -.143E+03 -.291E+02   0.247E+01 -.271E+01 0.992E+00   0.227E-01 -.127E+02 -.104E+02
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 -----------------------------------------------------------------------------------------------
   -.200E+02 0.426E+01 -.847E+01   0.181E-12 0.597E-12 -.107E-12   0.210E+02 -.563E+01 -.797E+01   -.680E+01 0.362E+01 0.152E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.42090      0.15141      0.06110        -0.809043     -1.990616     -2.340544
      8.03074      2.79325     -0.03909         1.512815     -0.140896     -0.724134
      8.10954      0.09214      2.51065        -1.194788     -0.580727     -1.063483
      0.04988      0.11329     10.46190         0.409064     -0.706740      1.098899
      2.66709      2.69678     -0.03184        -1.239690      1.583029      0.543261
      5.40233      5.20766      0.07073        -1.481623      3.409188     -0.673317
      8.05225      8.08483     10.63946         0.388670     -1.121135      0.069919
      2.73169     10.69802      2.67628        -0.572421     -1.317394     -1.418885
      5.37462      2.52410      2.69208        -0.847712      0.240839     -0.881160
      7.95231      5.34635      2.83671         2.910854      1.385220     -4.843104
      5.40410     10.59298      5.29665        -0.491885     -0.131560      1.157752
      8.06647      2.65141      5.19178        -1.667515     -0.100481      1.302043
      8.06457      0.01985      7.87304        -0.683720      0.212093      1.799474
     -0.14814      5.33631     -0.06208         2.750204      0.886234      2.331486
      2.91892      8.16789     -0.01272        -2.013403     -2.440099      1.032610
     -0.03430      2.46372      2.69932         3.967483      4.884590     -3.591298
      2.15177      5.77781      3.01324         1.130764     -1.505161     -1.253976
      5.54219      8.07206      2.64854        -2.834314     -1.827489     -1.396425
     -0.03943      0.02060      5.32084         1.667122     -0.075501      0.063347
      2.62588      2.47573      5.53176         0.319487      2.049971     -1.354687
      5.47802      5.54300      5.62681        -1.600040      1.293300     -0.566562
      8.15982      8.15510      5.16838        -1.871408     -2.020583      3.056373
      2.70171      0.01432      8.10017         0.771948      0.421005      1.160331
      5.37837      2.67601      8.02784        -0.483821      0.170162     -0.065084
      8.01551      5.40611      8.13667        -0.576855      0.862918      0.637701
     -0.25988      8.37400      2.53663         5.818652     -5.090394     -1.859168
     -0.41822      5.37033      5.54121         5.005004      2.713649     -0.096211
      2.63392      8.30575      5.53966         0.760847     -1.799541     -1.040618
     -0.00381      2.76502      7.85502         0.562718      0.532476      3.621478
      2.62778      5.43399      8.13333         0.001546      0.703284      0.687824
      5.42627      8.13247      8.12782        -0.716458     -0.669745     -0.014953
      0.05698      8.07920      8.04853        -0.225248     -0.460718      2.280233
      9.34435      4.18990      4.27460        -2.436585     -3.469053     -0.396362
      0.92515      7.18348      4.23469         2.039355     -2.041220      0.020077
      1.32116      4.25774      6.70611        -0.841179     -0.968551     -0.091498
      6.70868      6.57218      3.91376         0.600790      0.310126      1.089985
      9.43641      9.38672      3.90964        -1.491285      2.822060      1.822815
      1.48555      1.19243      3.99129        -1.341215      0.986982      0.539642
      6.56801      4.01258      6.64576         2.468484     -0.760129     -0.771609
      9.30913      6.89496      6.78152        -0.154244     -1.708176     -0.973360
      1.30087      9.52530      6.83599         0.081545      0.514903     -1.508128
      9.34028      4.04097      9.49870        -0.444603     -0.047599     -1.651029
      1.34960      6.78078      9.51224         0.154161      0.107227      0.036839
      1.39316      4.03150      1.32940         0.819828     -0.617075      0.570980
      4.03831      9.36032      3.88617        -0.037198      0.722355      0.651433
      6.76162      1.01630      3.95075         1.459183      2.527436      0.750116
      4.00379      6.79339      7.01836         0.126430     -0.314701     -0.748363
      6.65299      9.32966      6.72648         0.940204      0.921746     -1.012941
      9.49198      1.41817      6.58240        -2.369177      0.787235     -2.603345
      3.95866      4.09305      9.26167         0.557719     -1.081859      0.358884
      6.68611      6.69430      9.23941         0.636027      0.302458      0.672752
      9.54055      9.22397      9.39856        -0.602098      1.537588     -0.426968
      1.32721      1.44849      9.19480         0.757944      0.123498      0.245940
      6.98837      4.22595      1.10167        -0.694028     -0.646492      1.652359
      9.37922      6.82168      1.23592         0.020318      0.651048      0.555562
      1.39131      9.32386      1.29433         0.077032      0.098531      0.111002
      4.01778      1.26781      6.84260        -0.061034      0.872735     -0.448720
      4.11443      9.39441      9.39189         0.303368      0.875742     -0.184811
      6.79395      1.50282      9.37368        -0.593359     -0.640647     -0.624811
      4.10643      6.72273      1.51352        -0.466498     -0.161292      1.006414
      6.83631      9.42916      1.19380        -0.227723      0.947154      1.149860
      9.33542      1.51568      1.09499         0.204335     -1.605488      1.303803
      3.84241      1.29434      1.35013         1.277797     -0.060867     -0.008455
      6.66288      1.46534      1.29687         0.742966     -0.806954      0.027478
      9.57619      4.08582      1.40218        -1.085734     -0.524605      1.252177
      9.42544      1.36410      3.77097        -1.905950     -0.694485      3.129153
      1.30793      1.27399      1.06018        -0.281753      0.378915      1.438846
      4.25571      3.82619      1.17538        -0.545595      0.151124      0.691685
      6.75515      6.75483      1.23379        -0.174611      0.289759      0.510159
      9.50675      9.54467      1.16615        -1.632033      1.091795      0.274855
      4.07111      1.15129      4.18691        -0.231023      1.796864     -0.181499
      6.87466      3.84208      3.74803        -0.178719     -2.018924      3.734004
      9.31122      6.74298      3.89583        -0.823014      0.367653      1.190113
      6.64086      1.23241      6.57923         2.179454      2.077342     -0.769300
      9.31680      4.10128      6.87634        -1.487107     -0.883769     -1.280249
      9.50638      1.30636      9.14699        -0.903610      0.088677     -0.192440
      1.38091      6.57162      1.55423        -1.880020      2.264900     -2.215106
      4.14160      9.39352      1.24692         0.797533      0.906789      0.537539
      1.12491      3.63687      4.15863         0.858293      1.918420     -0.036159
      4.49949      7.14739      4.54442        -2.252021     -1.668245     -0.206208
      6.74271      9.26835      3.95128         1.082494      0.547350      0.217730
      1.32430      1.48605      6.70195        -0.314614     -1.445186     -0.376564
      4.00900      4.00640      6.58861        -0.072010     -0.156978     -0.860495
      6.73050      6.86475      6.64311         0.357756     -1.322243     -0.028959
      9.33661      9.38145      6.77468         0.275258      1.201026     -1.833280
      4.06498      1.34531      9.45973         0.204193      0.344452      0.013288
      6.70376      4.07850      9.38603        -0.431229     -0.271673     -1.349755
      9.37236      6.71250      9.42512        -0.607569     -0.857700     -1.179001
      1.41451      9.57891      3.91063        -1.169283     -1.120190      1.692188
      1.30929      6.90729      6.91764         0.598997     -0.595208     -1.463430
      4.03647      9.48765      6.75948        -0.554216     -0.623490     -0.634775
      1.23125      4.14522      9.38299         0.361444     -0.898093     -0.534749
      4.10836      6.72024      9.57538        -0.159779      0.205600     -0.033726
      6.77447      9.55906      9.34206         0.162250     -0.195468     -0.034827
      1.52143      9.49101      9.40789        -0.362280      0.097694     -0.245878
 -----------------------------------------------------------------------------------
    total drift:                               -0.002063      0.453083     -2.819570


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.26495665 eV

  energy  without entropy=    -1002.23147242  energy(sigma->0) =    -1002.24821454

 d Force = 0.1117940E+02[-0.596E+01, 0.283E+02]  d Energy = 0.8235886E+01 0.294E+01
 d Force = 0.1031705E+03[-0.152E+03, 0.358E+03]  d Ewald  = 0.1038550E+03-0.684E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9748: real time      3.9767


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -8.235886  1 .order  -11.179399  -28.319419    5.960622
  (g-gl).g = 0.277E+02      g.g   = 0.408E+02  gl.gl    = 0.774E+02
 g(Force)  = 0.408E+02   g(Stress)= 0.000E+00 ortho     =-0.637E+01
 gamma     =   0.35854
 trial     =   0.73568
 opt step  =   0.60776  (harmonic =   0.60776) maximal distance =0.24556990
 next E    = -1005.726686   (d E  = -11.69762)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0315: real time      0.0618
    FEWALD:  cpu time      0.0063: real time      0.0066

 real space projection operators:
  total allocation   :      64554.25 KBytes
  max/ min on nodes  :       4800.50       3703.31

    ORTHCH:  cpu time      0.2132: real time      0.2132
     LOOP+:  cpu time   1319.5482: real time   1320.8795


--------------------------------------- Ionic step       11  -------------------------------------------




--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2703: real time      0.2712
    SETDIJ:  cpu time      3.6972: real time      3.6984
     EDDAV:  cpu time     27.2297: real time     27.2485
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2766: real time     31.2974

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1809007E+01  (-0.3360454E+02)
 number of electron     762.0000049 magnetization      -0.0000000
 augmentation part      -14.8279966 magnetization      -0.0317458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11633.77336584
  -exchange      EXHF   =      2070.03667155
  -V(xc)+E(xc)   XCENC  =      1532.87585508
  PAW double counting   =     62744.37492145   -62142.99594114
  entropy T*S    EENTRO =        -0.03423537
  eigenvalues    EBANDS =     -4677.20326450
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.89449343 eV

  energy without entropy =    -1005.86025806  energy(sigma->0) =    -1005.87737574
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2858: real time      0.2975
    SETDIJ:  cpu time      3.7502: real time      3.7520
     EDDAV:  cpu time     27.0701: real time     27.0884
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1871: real time     31.2189

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.4668094E+01  (-0.1509511E+02)
 number of electron     762.0000035 magnetization       0.0000001
 augmentation part      -15.0173926 magnetization      -0.0586147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11623.86836171
  -exchange      EXHF   =      2068.52356904
  -V(xc)+E(xc)   XCENC  =      1532.37365839
  PAW double counting   =     62706.03405968   -62106.01505420
  entropy T*S    EENTRO =        -0.04614394
  eigenvalues    EBANDS =     -4679.05299234
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.22639974 eV

  energy without entropy =    -1001.18025580  energy(sigma->0) =    -1001.20332777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2962
    SETDIJ:  cpu time      3.6950: real time      3.6969
     EDDAV:  cpu time     27.5496: real time     27.5686
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     31.6063: real time     31.6423

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.8483266E+01  (-0.1219327E+02)
 number of electron     762.0000026 magnetization      -0.0000001
 augmentation part      -15.3193964 magnetization      -0.0100584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11615.56979170
  -exchange      EXHF   =      2067.80133106
  -V(xc)+E(xc)   XCENC  =      1532.25098718
  PAW double counting   =     62661.65381840   -62060.77153437
  entropy T*S    EENTRO =        -0.01449895
  eigenvalues    EBANDS =     -4695.88484234
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.70966539 eV

  energy without entropy =    -1009.69516644  energy(sigma->0) =    -1009.70241591
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2959
    SETDIJ:  cpu time      3.6978: real time      3.6992
     EDDAV:  cpu time     26.9442: real time     26.9619
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0770: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0004: real time     31.0371

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.8379805E+01  (-0.1199330E+02)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -15.0504897 magnetization      -0.0121193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11630.01751345
  -exchange      EXHF   =      2074.78026032
  -V(xc)+E(xc)   XCENC  =      1533.05166417
  PAW double counting   =     62654.29263885   -62052.69411126
  entropy T*S    EENTRO =        -0.00911123
  eigenvalues    EBANDS =     -4681.55855273
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.32985999 eV

  energy without entropy =    -1001.32074876  energy(sigma->0) =    -1001.32530437
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2867: real time      0.2968
    SETDIJ:  cpu time      3.7181: real time      3.7198
     EDDAV:  cpu time     26.9482: real time     26.9665
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0330: real time     31.0632

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6786502E+01  (-0.1573466E+02)
 number of electron     762.0000019 magnetization      -0.0000000
 augmentation part      -14.8581320 magnetization       0.0121798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11637.10046155
  -exchange      EXHF   =      2071.18697478
  -V(xc)+E(xc)   XCENC  =      1532.95548964
  PAW double counting   =     62624.62036597   -62023.00360869
  entropy T*S    EENTRO =        -0.00488713
  eigenvalues    EBANDS =     -4677.59510031
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.11636195 eV

  energy without entropy =    -1008.11147482  energy(sigma->0) =    -1008.11391839
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2937: real time      0.2938
    SETDIJ:  cpu time      3.6882: real time      3.6899
     EDDAV:  cpu time     26.6496: real time     26.6682
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7129: real time     30.7333

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.7114315E+01  (-0.1112708E+02)
 number of electron     762.0000017 magnetization       0.0000000
 augmentation part      -15.0487996 magnetization       0.0349002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11627.63510607
  -exchange      EXHF   =      2069.99586620
  -V(xc)+E(xc)   XCENC  =      1532.63480135
  PAW double counting   =     62612.59767315   -62012.41532823
  entropy T*S    EENTRO =        -0.04195981
  eigenvalues    EBANDS =     -4676.96285863
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.00204671 eV

  energy without entropy =    -1000.96008690  energy(sigma->0) =    -1000.98106680
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2961
    SETDIJ:  cpu time      3.6887: real time      3.6901
     EDDAV:  cpu time     27.6137: real time     27.6319
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6635: real time     31.6980

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.7899504E+01  (-0.1358005E+02)
 number of electron     762.0000016 magnetization      -0.0000001
 augmentation part      -15.2196123 magnetization      -0.0193940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11628.41545134
  -exchange      EXHF   =      2068.95511437
  -V(xc)+E(xc)   XCENC  =      1532.40534842
  PAW double counting   =     62604.37998887   -62003.48398503
  entropy T*S    EENTRO =        -0.02239944
  eigenvalues    EBANDS =     -4683.54503168
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.90155050 eV

  energy without entropy =    -1008.87915106  energy(sigma->0) =    -1008.89035078
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2968
    SETDIJ:  cpu time      3.6912: real time      3.6931
     EDDAV:  cpu time     26.8330: real time     26.8522
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8868: real time     30.9231

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.5240205E+01  (-0.1317332E+02)
 number of electron     762.0000015 magnetization       0.0000001
 augmentation part      -15.0856085 magnetization       0.0065767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11635.56407609
  -exchange      EXHF   =      2073.09327461
  -V(xc)+E(xc)   XCENC  =      1532.88735405
  PAW double counting   =     62615.79678779   -62014.63604696
  entropy T*S    EENTRO =        -0.04479939
  eigenvalues    EBANDS =     -4676.01870476
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.66134542 eV

  energy without entropy =    -1003.61654603  energy(sigma->0) =    -1003.63894573
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2957
    SETDIJ:  cpu time      3.6950: real time      3.6969
     EDDAV:  cpu time     27.7010: real time     27.7214
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7554: real time     31.7944

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.5832430E+01  (-0.1868316E+02)
 number of electron     762.0000014 magnetization      -0.0000001
 augmentation part      -14.8205060 magnetization       0.0036859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11626.32461220
  -exchange      EXHF   =      2070.31959217
  -V(xc)+E(xc)   XCENC  =      1532.93656227
  PAW double counting   =     62596.97935633   -61995.98247769
  entropy T*S    EENTRO =        -0.01245256
  eigenvalues    EBANDS =     -4688.23460908
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.49377543 eV

  energy without entropy =    -1009.48132288  energy(sigma->0) =    -1009.48754915
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2947
    SETDIJ:  cpu time      3.6925: real time      3.6942
     EDDAV:  cpu time     26.8823: real time     26.9009
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9360: real time     30.9709

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.7466198E+01  (-0.1289298E+02)
 number of electron     762.0000014 magnetization       0.0000001
 augmentation part      -14.9728304 magnetization       0.0231233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11621.28021733
  -exchange      EXHF   =      2069.99584411
  -V(xc)+E(xc)   XCENC  =      1532.67037034
  PAW double counting   =     62603.54692465   -62003.33590140
  entropy T*S    EENTRO =        -0.03347902
  eigenvalues    EBANDS =     -4684.41598431
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.02757763 eV

  energy without entropy =    -1001.99409861  energy(sigma->0) =    -1002.01083812
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2931: real time      0.2933
    SETDIJ:  cpu time      3.7014: real time      3.7033
     EDDAV:  cpu time     27.3609: real time     27.3799
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4346: real time     31.4556

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7051555E+01  (-0.1215688E+02)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -15.2276378 magnetization      -0.0012573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11625.75672668
  -exchange      EXHF   =      2068.64645452
  -V(xc)+E(xc)   XCENC  =      1532.42706953
  PAW double counting   =     62600.88223658   -61999.96906534
  entropy T*S    EENTRO =        -0.03709954
  eigenvalues    EBANDS =     -4686.09686695
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.07913254 eV

  energy without entropy =    -1009.04203300  energy(sigma->0) =    -1009.06058277
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2950
    SETDIJ:  cpu time      3.7073: real time      3.7092
     EDDAV:  cpu time     26.8877: real time     26.9055
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9532: real time     30.9896

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.6321756E+01  (-0.1395508E+02)
 number of electron     762.0000014 magnetization       0.0000001
 augmentation part      -15.1610818 magnetization       0.1354747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11634.75082922
  -exchange      EXHF   =      2072.84154553
  -V(xc)+E(xc)   XCENC  =      1532.89469708
  PAW double counting   =     62611.47116867   -62010.45292477
  entropy T*S    EENTRO =        -0.02477063
  eigenvalues    EBANDS =     -4675.56112835
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75737635 eV

  energy without entropy =    -1002.73260572  energy(sigma->0) =    -1002.74499103
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.3284: real time      0.3285
    SETDIJ:  cpu time      3.6951: real time      3.6970
     EDDAV:  cpu time     27.0968: real time     27.1154
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2003: real time     31.2209

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.4901739E+01  (-0.1473836E+02)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -14.8772090 magnetization      -0.0042666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11625.17296471
  -exchange      EXHF   =      2070.33274535
  -V(xc)+E(xc)   XCENC  =      1532.96423577
  PAW double counting   =     62594.02511557   -61992.48971336
  entropy T*S    EENTRO =        -0.00571684
  eigenvalues    EBANDS =     -4688.13768247
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.65911537 eV

  energy without entropy =    -1007.65339853  energy(sigma->0) =    -1007.65625695
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2957
    SETDIJ:  cpu time      3.6896: real time      3.6911
     EDDAV:  cpu time     26.8025: real time     26.8234
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8531: real time     30.8914

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.6043608E+01  (-0.1265617E+02)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -15.0109055 magnetization      -0.0111867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11621.65478059
  -exchange      EXHF   =      2070.69702128
  -V(xc)+E(xc)   XCENC  =      1532.70933528
  PAW double counting   =     62607.93423287   -62007.53632034
  entropy T*S    EENTRO =        -0.02584882
  eigenvalues    EBANDS =     -4684.56401201
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.61550699 eV

  energy without entropy =    -1001.58965817  energy(sigma->0) =    -1001.60258258
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2955
    SETDIJ:  cpu time      3.6943: real time      3.6955
     EDDAV:  cpu time     27.3684: real time     27.3873
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4225: real time     31.4590

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6195065E+01  (-0.1097856E+02)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -15.2175764 magnetization      -0.0108542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11626.45601546
  -exchange      EXHF   =      2069.15410410
  -V(xc)+E(xc)   XCENC  =      1532.58790366
  PAW double counting   =     62596.96924031   -61995.75431010
  entropy T*S    EENTRO =        -0.02957047
  eigenvalues    EBANDS =     -4685.10678982
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.81057244 eV

  energy without entropy =    -1007.78100197  energy(sigma->0) =    -1007.79578721
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2940
    SETDIJ:  cpu time      3.7158: real time      3.7178
     EDDAV:  cpu time     26.8379: real time     26.8571
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9125: real time     30.9477

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.4185581E+01  (-0.1359924E+02)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -15.1990455 magnetization       0.0802483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11634.38615283
  -exchange      EXHF   =      2072.43118162
  -V(xc)+E(xc)   XCENC  =      1532.84463266
  PAW double counting   =     62607.87943038   -62006.81124965
  entropy T*S    EENTRO =        -0.00209291
  eigenvalues    EBANDS =     -4676.40560615
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.62499153 eV

  energy without entropy =    -1003.62289863  energy(sigma->0) =    -1003.62394508
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2967
    SETDIJ:  cpu time      3.6992: real time      3.7010
     EDDAV:  cpu time     27.0569: real time     27.0761
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1147: real time     31.1529

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2592519E+01  (-0.1534837E+02)
 number of electron     762.0000013 magnetization       0.0000000
 augmentation part      -14.8472248 magnetization      -0.0069842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11624.70087141
  -exchange      EXHF   =      2071.35909317
  -V(xc)+E(xc)   XCENC  =      1532.93552170
  PAW double counting   =     62595.33777427   -61993.95359393
  entropy T*S    EENTRO =        -0.00824541
  eigenvalues    EBANDS =     -4688.01205404
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.21751031 eV

  energy without entropy =    -1006.20926491  energy(sigma->0) =    -1006.21338761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2970: real time      0.2972
    SETDIJ:  cpu time      3.7000: real time      3.7017
     EDDAV:  cpu time     26.6451: real time     26.6635
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0799: real time      0.0803
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7244: real time     30.7451

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.2726119E+01  (-0.1405342E+02)
 number of electron     762.0000013 magnetization       0.0000001
 augmentation part      -15.1120877 magnetization      -0.0064934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11620.88480425
  -exchange      EXHF   =      2070.17954163
  -V(xc)+E(xc)   XCENC  =      1532.59588477
  PAW double counting   =     62607.69727097   -62007.69926846
  entropy T*S    EENTRO =        -0.04700338
  eigenvalues    EBANDS =     -4686.15787755
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.49139093 eV

  energy without entropy =    -1003.44438755  energy(sigma->0) =    -1003.46788924
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2957
    SETDIJ:  cpu time      3.6884: real time      3.6903
     EDDAV:  cpu time     27.5081: real time     27.5240
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5553: real time     31.5906

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.4452404E+01  (-0.1179507E+02)
 number of electron     762.0000014 magnetization      -0.0000001
 augmentation part      -15.2635520 magnetization      -0.0023089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11625.63621664
  -exchange      EXHF   =      2069.27348311
  -V(xc)+E(xc)   XCENC  =      1532.49779981
  PAW double counting   =     62596.79154852   -61995.33098454
  entropy T*S    EENTRO =        -0.03547580
  eigenvalues    EBANDS =     -4686.32881434
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.94379455 eV

  energy without entropy =    -1007.90831875  energy(sigma->0) =    -1007.92605665
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2952
    SETDIJ:  cpu time      3.6936: real time      3.6956
     EDDAV:  cpu time     26.7591: real time     26.7769
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8145: real time     30.8474

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.4326787E+01  (-0.1498601E+02)
 number of electron     762.0000014 magnetization       0.0000000
 augmentation part      -15.1603493 magnetization       0.1077084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11634.81220116
  -exchange      EXHF   =      2072.76070765
  -V(xc)+E(xc)   XCENC  =      1532.95500990
  PAW double counting   =     62611.28570157   -62009.89731195
  entropy T*S    EENTRO =        -0.01079487
  eigenvalues    EBANDS =     -4676.72298402
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.61700755 eV

  energy without entropy =    -1003.60621268  energy(sigma->0) =    -1003.61161011
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2948
    SETDIJ:  cpu time      3.6974: real time      3.6993
     EDDAV:  cpu time     27.0230: real time     27.0414
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0797: real time     31.1148

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2827249E+01  (-0.1406896E+02)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -14.9839499 magnetization      -0.0017177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11623.90057185
  -exchange      EXHF   =      2070.47151659
  -V(xc)+E(xc)   XCENC  =      1532.92907508
  PAW double counting   =     62591.74132948   -61990.20173132
  entropy T*S    EENTRO =        -0.01053464
  eigenvalues    EBANDS =     -4688.29820498
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.44425631 eV

  energy without entropy =    -1006.43372167  energy(sigma->0) =    -1006.43898899
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2966
    SETDIJ:  cpu time      3.6905: real time      3.6923
     EDDAV:  cpu time     26.6661: real time     26.6848
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7157: real time     30.7533

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.3255953E+01  (-0.1182898E+02)
 number of electron     762.0000014 magnetization       0.0000000
 augmentation part      -15.1291816 magnetization      -0.0227502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11620.34317434
  -exchange      EXHF   =      2070.73744302
  -V(xc)+E(xc)   XCENC  =      1532.66862171
  PAW double counting   =     62601.43355646   -62000.77935121
  entropy T*S    EENTRO =        -0.03049829
  eigenvalues    EBANDS =     -4687.69976641
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.18830373 eV

  energy without entropy =    -1003.15780545  energy(sigma->0) =    -1003.17305459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2966: real time      0.2967
    SETDIJ:  cpu time      3.6877: real time      3.6895
     EDDAV:  cpu time     26.7810: real time     26.8004
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8447: real time     30.8661

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.4875510E+01  (-0.1389543E+02)
 number of electron     762.0000014 magnetization       0.0000000
 augmentation part      -15.1698570 magnetization      -0.0293579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11625.89860339
  -exchange      EXHF   =      2070.11808550
  -V(xc)+E(xc)   XCENC  =      1532.55011587
  PAW double counting   =     62596.33881776   -61995.10861440
  entropy T*S    EENTRO =        -0.01683953
  eigenvalues    EBANDS =     -4686.87164121
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06381407 eV

  energy without entropy =    -1008.04697454  energy(sigma->0) =    -1008.05539431
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2944
    SETDIJ:  cpu time      3.7338: real time      3.7359
     EDDAV:  cpu time     26.6571: real time     26.6762
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0778: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7487: real time     30.7873

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.4647988E+01  (-0.1391078E+02)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -15.0618936 magnetization      -0.0857928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11633.59428934
  -exchange      EXHF   =      2072.77839337
  -V(xc)+E(xc)   XCENC  =      1532.82847109
  PAW double counting   =     62602.71553026   -62001.69603707
  entropy T*S    EENTRO =        -0.02154036
  eigenvalues    EBANDS =     -4677.25121904
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.41582575 eV

  energy without entropy =    -1003.39428539  energy(sigma->0) =    -1003.40505557
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2950
    SETDIJ:  cpu time      3.7121: real time      3.7139
     EDDAV:  cpu time     26.8037: real time     26.8227
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8905: real time     30.9114

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.3537489E+01  (-0.1496721E+02)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -14.9175773 magnetization      -0.0166664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11623.67625709
  -exchange      EXHF   =      2070.20964246
  -V(xc)+E(xc)   XCENC  =      1532.84196668
  PAW double counting   =     62591.84623502   -61990.74750247
  entropy T*S    EENTRO =        -0.01614668
  eigenvalues    EBANDS =     -4688.23611754
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.95331429 eV

  energy without entropy =    -1006.93716762  energy(sigma->0) =    -1006.94524096
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2954
    SETDIJ:  cpu time      3.6946: real time      3.6959
     EDDAV:  cpu time     26.6362: real time     26.6555
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6892: real time     30.7265

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.3423016E+01  (-0.1362529E+02)
 number of electron     762.0000014 magnetization       0.0000000
 augmentation part      -15.0604985 magnetization      -0.0205395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11621.08977671
  -exchange      EXHF   =      2070.58732994
  -V(xc)+E(xc)   XCENC  =      1532.68402144
  PAW double counting   =     62608.53915036   -62008.23646275
  entropy T*S    EENTRO =        -0.01344125
  eigenvalues    EBANDS =     -4686.82598491
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.53029856 eV

  energy without entropy =    -1003.51685731  energy(sigma->0) =    -1003.52357793
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2961
    SETDIJ:  cpu time      3.6903: real time      3.6920
     EDDAV:  cpu time     26.6597: real time     26.6785
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.7100: real time     30.7469

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.3789571E+01  (-0.1324895E+02)
 number of electron     762.0000014 magnetization       0.0000000
 augmentation part      -15.2006907 magnetization      -0.0225803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11627.00922453
  -exchange      EXHF   =      2070.40535273
  -V(xc)+E(xc)   XCENC  =      1532.59940810
  PAW double counting   =     62607.98129699   -62007.21300901
  entropy T*S    EENTRO =        -0.02748271
  eigenvalues    EBANDS =     -4684.88107619
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.31986928 eV

  energy without entropy =    -1007.29238656  energy(sigma->0) =    -1007.30612792
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2967
    SETDIJ:  cpu time      3.6977: real time      3.6995
     EDDAV:  cpu time     26.6696: real time     26.6877
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7304: real time     30.7648

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.3965862E+01  (-0.1362565E+02)
 number of electron     762.0000014 magnetization       0.0000000
 augmentation part      -15.2191420 magnetization      -0.0517345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11635.08558582
  -exchange      EXHF   =      2072.65996414
  -V(xc)+E(xc)   XCENC  =      1532.98219717
  PAW double counting   =     62615.36251102   -62014.17997496
  entropy T*S    EENTRO =        -0.00160814
  eigenvalues    EBANDS =     -4675.91637608
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.35400734 eV

  energy without entropy =    -1003.35239921  energy(sigma->0) =    -1003.35320327
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2977: real time      0.2978
    SETDIJ:  cpu time      3.7023: real time      3.7041
     EDDAV:  cpu time     26.7322: real time     26.7500
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8123: real time     30.8328

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.3318116E+01  (-0.1050925E+02)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -15.2215592 magnetization      -0.0479464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11623.01267606
  -exchange      EXHF   =      2069.83610685
  -V(xc)+E(xc)   XCENC  =      1532.80432233
  PAW double counting   =     62592.35173039   -61990.93136072
  entropy T*S    EENTRO =        -0.00754939
  eigenvalues    EBANDS =     -4688.53756175
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.67212301 eV

  energy without entropy =    -1006.66457362  energy(sigma->0) =    -1006.66834831
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2952
    SETDIJ:  cpu time      3.7026: real time      3.7044
     EDDAV:  cpu time     26.8647: real time     26.8819
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9416: real time     30.9607

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.3025313E+01  (-0.1024178E+02)
 number of electron     762.0000013 magnetization       0.0000001
 augmentation part      -15.1787212 magnetization      -0.0301427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11620.54619660
  -exchange      EXHF   =      2072.06883109
  -V(xc)+E(xc)   XCENC  =      1532.81572288
  PAW double counting   =     62599.70622287   -61998.44179829
  entropy T*S    EENTRO =        -0.03534756
  eigenvalues    EBANDS =     -4690.03911021
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.64681046 eV

  energy without entropy =    -1003.61146290  energy(sigma->0) =    -1003.62913668
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2944
    SETDIJ:  cpu time      3.6983: real time      3.6997
     EDDAV:  cpu time     26.7210: real time     26.7380
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1017: real time      0.1017
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8036: real time     30.8363

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.3391671E+01  (-0.1277992E+02)
 number of electron     762.0000013 magnetization      -0.0000001
 augmentation part      -15.1088589 magnetization      -0.0263005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11626.02341265
  -exchange      EXHF   =      2070.31050423
  -V(xc)+E(xc)   XCENC  =      1532.66429293
  PAW double counting   =     62594.07571926   -61992.34848332
  entropy T*S    EENTRO =        -0.01396884
  eigenvalues    EBANDS =     -4686.52799853
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.03848158 eV

  energy without entropy =    -1007.02451274  energy(sigma->0) =    -1007.03149716
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2951
    SETDIJ:  cpu time      3.6918: real time      3.6931
     EDDAV:  cpu time     26.6868: real time     26.7043
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7525: real time     30.7719

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.3374684E+01  (-0.1154556E+02)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -15.0272567 magnetization      -0.0641591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11631.06127089
  -exchange      EXHF   =      2071.92372191
  -V(xc)+E(xc)   XCENC  =      1532.73148948
  PAW double counting   =     62599.84581081   -61998.35551346
  entropy T*S    EENTRO =        -0.02944273
  eigenvalues    EBANDS =     -4679.54345805
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.66379759 eV

  energy without entropy =    -1003.63435487  energy(sigma->0) =    -1003.64907623
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2951
    SETDIJ:  cpu time      3.6910: real time      3.6930
     EDDAV:  cpu time     26.7264: real time     26.7467
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7773: real time     30.8142

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.5217999E+01  (-0.1728656E+02)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -14.9717191 magnetization      -0.0571317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11623.24912629
  -exchange      EXHF   =      2070.15514437
  -V(xc)+E(xc)   XCENC  =      1532.71141574
  PAW double counting   =     62591.43107705   -61990.47132788
  entropy T*S    EENTRO =        -0.00200589
  eigenvalues    EBANDS =     -4690.28183902
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.88179658 eV

  energy without entropy =    -1008.87979069  energy(sigma->0) =    -1008.88079363
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2950
    SETDIJ:  cpu time      3.6974: real time      3.6995
     EDDAV:  cpu time     26.7006: real time     26.7200
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7600: real time     30.7953

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.5921443E+01  (-0.1313945E+02)
 number of electron     762.0000013 magnetization       0.0000000
 augmentation part      -14.9942998 magnetization      -0.0286004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11622.78167659
  -exchange      EXHF   =      2071.97090034
  -V(xc)+E(xc)   XCENC  =      1532.77105275
  PAW double counting   =     62607.81355692   -62007.38791047
  entropy T*S    EENTRO =        -0.02231410
  eigenvalues    EBANDS =     -4686.14882772
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.96035352 eV

  energy without entropy =    -1002.93803942  energy(sigma->0) =    -1002.94919647
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2950
    SETDIJ:  cpu time      3.6929: real time      3.6949
     EDDAV:  cpu time     26.8612: real time     26.8806
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9295: real time     30.9510

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.5297795E+01  (-0.1484623E+02)
 number of electron     762.0000013 magnetization       0.0000000
 augmentation part      -15.1300491 magnetization       0.0127552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11627.69035633
  -exchange      EXHF   =      2069.87544057
  -V(xc)+E(xc)   XCENC  =      1532.57792677
  PAW double counting   =     62605.73389895   -62004.95087049
  entropy T*S    EENTRO =        -0.02722672
  eigenvalues    EBANDS =     -4684.60182639
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.25814830 eV

  energy without entropy =    -1008.23092158  energy(sigma->0) =    -1008.24453494
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2955
    SETDIJ:  cpu time      3.6874: real time      3.6892
     EDDAV:  cpu time     26.7360: real time     26.7544
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7826: real time     30.8193

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.4106973E+01  (-0.1472165E+02)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -15.1524743 magnetization       0.0043205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11634.18914750
  -exchange      EXHF   =      2072.11475497
  -V(xc)+E(xc)   XCENC  =      1532.79790085
  PAW double counting   =     62611.01341701   -62010.27807860
  entropy T*S    EENTRO =        -0.00428954
  eigenvalues    EBANDS =     -4676.43059750
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.15117497 eV

  energy without entropy =    -1004.14688543  energy(sigma->0) =    -1004.14903020
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2957
    SETDIJ:  cpu time      3.7022: real time      3.7036
     EDDAV:  cpu time     26.9464: real time     26.9649
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0007: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.0224: real time     31.0437

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.2868251E+01  (-0.1349599E+02)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -15.0190323 magnetization      -0.0030159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11622.85317028
  -exchange      EXHF   =      2070.10749190
  -V(xc)+E(xc)   XCENC  =      1532.73670633
  PAW double counting   =     62596.42406347   -61995.31048191
  entropy T*S    EENTRO =        -0.00973232
  eigenvalues    EBANDS =     -4688.93916803
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.01942552 eV

  energy without entropy =    -1007.00969319  energy(sigma->0) =    -1007.01455935
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2949
    SETDIJ:  cpu time      3.7171: real time      3.7190
     EDDAV:  cpu time     26.8388: real time     26.8573
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9153: real time     30.9505

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.4308917E+01  (-0.1279438E+02)
 number of electron     762.0000013 magnetization      -0.0000000
 augmentation part      -15.0712943 magnetization       0.0132659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11622.37262924
  -exchange      EXHF   =      2071.60058632
  -V(xc)+E(xc)   XCENC  =      1532.75119603
  PAW double counting   =     62611.76793996   -62011.26341579
  entropy T*S    EENTRO =        -0.01797428
  eigenvalues    EBANDS =     -4686.00107670
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.71050836 eV

  energy without entropy =    -1002.69253408  energy(sigma->0) =    -1002.70152122
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2958
    SETDIJ:  cpu time      3.6980: real time      3.6993
     EDDAV:  cpu time     26.8348: real time     26.8528
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8932: real time     30.9280

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.5015381E+01  (-0.1249549E+02)
 number of electron     762.0000014 magnetization      -0.0000001
 augmentation part      -15.1676487 magnetization      -0.0038047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11626.92962475
  -exchange      EXHF   =      2070.01887217
  -V(xc)+E(xc)   XCENC  =      1532.58517863
  PAW double counting   =     62605.50231606   -62004.47009492
  entropy T*S    EENTRO =        -0.03346023
  eigenvalues    EBANDS =     -4685.22394167
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.72588936 eV

  energy without entropy =    -1007.69242913  energy(sigma->0) =    -1007.70915925
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2956
    SETDIJ:  cpu time      3.6906: real time      3.6918
     EDDAV:  cpu time     26.6469: real time     26.6656
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.6179: real time     30.6542

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.3541301E+01  (-0.1427124E+02)
 number of electron     762.0000014 magnetization      -0.0000001
 augmentation part      -15.1676487 magnetization      -0.0038047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54193.28809266
  -Hartree energ DENC   =    -11633.80793243
  -exchange      EXHF   =      2072.13446849
  -V(xc)+E(xc)   XCENC  =      1532.87082143
  PAW double counting   =     62613.28895016   -62012.15506738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4677.34069429
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.18458869 eV

  energy without entropy =    -1004.18458869  energy(sigma->0) =    -1004.18458869
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.8247       2 -73.0536       3 -74.2580       4 -73.2572       5 -73.2375
       6 -73.0697       7 -73.4604       8 -72.8626       9 -74.2149      10 -72.8978
      11 -73.3322      12 -64.4527      13 -73.8207      14 -72.8859      15 -73.0429
      16 -73.3377      17 -75.4469      18 -73.1803      19 -71.0268      20 -73.6922
      21 -73.5250      22 -74.0995      23 -73.2980      24 -73.7742      25 -73.7839
      26 -73.2606      27 -73.6214      28 -73.9028      29 -73.5952      30 -73.1461
      31 -73.3587      32 -72.9854      33 -62.0475      34 -61.0102      35 -60.9162
      36 -61.6165      37 -62.3614      38 -61.1214      39 -61.6673      40 -61.7889
      41 -61.6442      42 -61.3726      43 -60.4817      44 -60.1972      45 -60.8861
      46 -61.5792      47 -61.0361      48 -61.2574      49 -61.5490      50 -61.0125
      51 -61.4096      52 -61.3115      53 -61.0732      54 -61.2693      55 -60.6581
      56 -60.4800      57 -61.4097      58 -61.3473      59 -61.2043      60 -60.4937
      61 -61.6004      62 -61.4584      63 -61.2744      64 -62.0130      65 -60.4543
      66 -62.4174      67 -60.9695      68 -60.9535      69 -60.7984      70 -61.9325
      71 -61.4756      72 -61.9557      73 -61.4344      74 -61.2170      75 -62.3647
      76 -61.0654      77 -61.4306      78 -61.1644      79 -60.8745      80 -60.8741
      81 -61.6898      82 -62.0448      83 -61.1745      84 -61.6183      85 -61.3864
      86 -61.3171      87 -61.3796      88 -61.2805      89 -60.8736      90 -61.2181
      91 -61.6027      92 -60.8170      93 -60.7271      94 -61.2787      95 -61.0950



 E-fermi :   7.6174     XC(G=0):  -9.3422     alpha+bet :-16.8580

 Fermi energy:         7.6261185126

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9671      1.00000
      2     -30.9983      1.00000
      3     -30.9332      1.00000
      4     -30.7947      1.00000
      5     -30.6143      1.00000
      6     -30.5554      1.00000
      7     -30.5258      1.00000
      8     -30.5066      1.00000
      9     -30.4868      1.00000
     10     -30.4447      1.00000
     11     -30.4192      1.00000
     12     -30.3670      1.00000
     13     -30.2913      1.00000
     14     -30.2012      1.00000
     15     -30.1716      1.00000
     16     -30.1356      1.00000
     17     -30.1130      1.00000
     18     -30.0937      1.00000
     19     -30.0611      1.00000
     20     -29.9784      1.00000
     21     -29.9445      1.00000
     22     -29.9096      1.00000
     23     -29.8922      1.00000
     24     -29.8667      1.00000
     25     -29.8231      1.00000
     26     -29.7958      1.00000
     27     -29.7751      1.00000
     28     -29.7475      1.00000
     29     -29.6746      1.00000
     30     -29.5964      1.00000
     31     -28.8062      1.00000
     32     -25.1864      1.00000
     33     -16.8248      1.00000
     34     -16.7134      1.00000
     35     -16.5390      1.00000
     36     -16.4065      1.00000
     37     -16.3328      1.00000
     38     -16.2945      1.00000
     39     -16.2494      1.00000
     40     -16.1968      1.00000
     41     -16.1083      1.00000
     42     -16.0087      1.00000
     43     -15.9933      1.00000
     44     -15.9193      1.00000
     45     -15.8256      1.00000
     46     -15.7990      1.00000
     47     -15.7462      1.00000
     48     -15.6886      1.00000
     49     -15.6075      1.00000
     50     -15.5687      1.00000
     51     -15.5117      1.00000
     52     -15.4515      1.00000
     53     -15.4297      1.00000
     54     -15.3909      1.00000
     55     -15.3333      1.00000
     56     -15.3016      1.00000
     57     -15.2536      1.00000
     58     -15.2449      1.00000
     59     -15.2133      1.00000
     60     -15.1815      1.00000
     61     -15.1203      1.00000
     62     -15.0800      1.00000
     63     -15.0100      1.00000
     64     -14.9993      1.00000
     65     -14.9490      1.00000
     66     -14.8644      1.00000
     67     -14.8431      1.00000
     68     -14.8020      1.00000
     69     -14.7437      1.00000
     70     -14.6853      1.00000
     71     -14.6430      1.00000
     72     -14.6057      1.00000
     73     -14.5658      1.00000
     74     -14.4606      1.00000
     75     -14.4244      1.00000
     76     -14.3620      1.00000
     77     -14.2574      1.00000
     78     -14.1976      1.00000
     79     -14.0918      1.00000
     80     -14.0488      1.00000
     81     -13.9179      1.00000
     82     -13.7547      1.00000
     83     -13.4783      1.00000
     84     -13.4616      1.00000
     85     -13.3157      1.00000
     86     -13.2124      1.00000
     87     -13.1826      1.00000
     88     -13.1066      1.00000
     89     -13.0580      1.00000
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     91     -12.9300      1.00000
     92     -12.9024      1.00000
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     95     -12.5554      1.00000
     96     -12.4800      1.00000
     97     -12.3283      1.00000
     98     -12.2464      1.00000
     99     -12.2106      1.00000
    100     -12.1697      1.00000
    101     -12.1354      1.00000
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    103     -12.0676      1.00000
    104     -12.0241      1.00000
    105     -11.9916      1.00000
    106     -11.9368      1.00000
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    109     -11.8407      1.00000
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    115     -11.6933      1.00000
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    117     -11.6050      1.00000
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    122     -11.4783      1.00000
    123     -11.4642      1.00000
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    125     -11.4279      1.00000
    126     -11.3882      1.00000
    127     -11.3693      1.00000
    128     -11.3642      1.00000
    129     -11.3012      1.00000
    130     -11.2989      1.00000
    131     -11.2745      1.00000
    132     -11.2172      1.00000
    133     -11.2079      1.00000
    134     -11.1578      1.00000
    135     -11.1428      1.00000
    136     -11.0635      1.00000
    137     -11.0259      1.00000
    138     -10.9619      1.00000
    139     -10.8565      1.00000
    140     -10.5764      1.00000
    141     -10.5209      1.00000
    142     -10.4276      1.00000
    143     -10.3503      1.00000
    144     -10.2195      1.00000
    145     -10.1973      1.00000
    146     -10.0645      1.00000
    147      -9.9946      1.00000
    148      -9.9259      1.00000
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    150      -9.8626      1.00000
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    153      -9.7191      1.00000
    154      -9.6447      1.00000
    155      -9.5921      1.00000
    156      -9.5770      1.00000
    157      -9.4771      1.00000
    158      -9.4417      1.00000
    159      -9.4204      1.00000
    160      -9.3941      1.00000
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    162      -9.3171      1.00000
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    165      -9.2463      1.00000
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    167      -9.1394      1.00000
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    173      -8.9367      1.00000
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    175      -8.8557      1.00000
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    177      -8.8009      1.00000
    178      -8.7651      1.00000
    179      -8.7402      1.00000
    180      -8.6403      1.00000
    181      -8.5158      1.00000
    182      -8.4369      1.00000
    183      -8.3782      1.00000
    184      -8.2310      1.00000
    185      -8.2157      1.00000
    186      -7.7073      1.00000
    187      -7.6593      1.00000
    188      -7.6411      1.00000
    189      -6.9369      1.00000
    190      -6.7254      1.00000
    191      -6.6600      1.00000
    192       0.0230      1.00000
    193       0.1042      1.00000
    194       0.1397      1.00000
    195       0.1718      1.00000
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    197       0.2190      1.00000
    198       0.6542      1.00000
    199       0.7383      1.00000
    200       0.7635      1.00000
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    209       1.0305      1.00000
    210       1.0536      1.00000
    211       1.0904      1.00000
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    213       1.1093      1.00000
    214       1.1505      1.00000
    215       1.1633      1.00000
    216       1.2023      1.00000
    217       1.2215      1.00000
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    219       1.2928      1.00000
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    223       1.3525      1.00000
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    238       1.6525      1.00000
    239       1.6890      1.00000
    240       1.6956      1.00000
    241       1.7228      1.00000
    242       1.7585      1.00000
    243       1.7966      1.00000
    244       1.8021      1.00000
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    249       1.9127      1.00000
    250       1.9499      1.00000
    251       1.9572      1.00000
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    256       2.0930      1.00000
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    270       2.4876      1.00000
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    276       2.6463      1.00000
    277       2.6664      1.00000
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    280       2.7583      1.00000
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    296       3.1511      1.00000
    297       3.1701      1.00000
    298       3.2025      1.00000
    299       3.2107      1.00000
    300       3.2555      1.00000
    301       3.2693      1.00000
    302       3.2844      1.00000
    303       3.3010      1.00000
    304       3.3253      1.00000
    305       3.3388      1.00000
    306       3.3623      1.00000
    307       3.3945      1.00000
    308       3.4265      1.00000
    309       3.4347      1.00000
    310       3.4408      1.00000
    311       3.4726      1.00000
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    313       3.5135      1.00000
    314       3.5218      1.00000
    315       3.5415      1.00000
    316       3.5487      1.00000
    317       3.5694      1.00000
    318       3.5959      1.00000
    319       3.6129      1.00000
    320       3.6425      1.00000
    321       3.6667      1.00000
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    326       3.7492      1.00000
    327       3.7670      1.00000
    328       3.7840      1.00000
    329       3.8024      1.00000
    330       3.8369      1.00000
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    333       3.8844      1.00000
    334       3.9100      1.00000
    335       3.9420      1.00000
    336       3.9581      1.00000
    337       3.9668      1.00000
    338       4.0058      1.00000
    339       4.0130      1.00000
    340       4.0254      1.00000
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    342       4.0815      1.00000
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    355       4.4126      1.00000
    356       4.4310      1.00000
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    358       4.5087      1.00000
    359       4.5287      1.00000
    360       4.5553      1.00000
    361       4.5717      1.00000
    362       4.6106      1.00000
    363       4.6512      1.00000
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    365       4.7353      1.00000
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    390       8.3560      0.00000
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    393       8.4739      0.00000
    394       8.5163      0.00000
    395       8.5327      0.00000
    396       8.5492      0.00000
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    400       8.5994      0.00000
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    420       8.8242      0.00000
    421       8.8354      0.00000
    422       8.8483      0.00000
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    450       9.2018      0.00000
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    461       9.8381      0.00000
    462       9.9587      0.00000
    463      10.0732      0.00000
    464      10.2948      0.00000
 Fermi energy:         7.6174034038

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9706      1.00000
      2     -31.0027      1.00000
      3     -30.9368      1.00000
      4     -30.7998      1.00000
      5     -30.6167      1.00000
      6     -30.5563      1.00000
      7     -30.5279      1.00000
      8     -30.5090      1.00000
      9     -30.4892      1.00000
     10     -30.4473      1.00000
     11     -30.4201      1.00000
     12     -30.3678      1.00000
     13     -30.2912      1.00000
     14     -30.2018      1.00000
     15     -30.1667      1.00000
     16     -30.1353      1.00000
     17     -30.1138      1.00000
     18     -30.0930      1.00000
     19     -30.0611      1.00000
     20     -29.9780      1.00000
     21     -29.9439      1.00000
     22     -29.9091      1.00000
     23     -29.8921      1.00000
     24     -29.8666      1.00000
     25     -29.8209      1.00000
     26     -29.7957      1.00000
     27     -29.7751      1.00000
     28     -29.7478      1.00000
     29     -29.6756      1.00000
     30     -29.5961      1.00000
     31     -28.7762      1.00000
     32     -25.1980      1.00000
     33     -16.8269      1.00000
     34     -16.7153      1.00000
     35     -16.5388      1.00000
     36     -16.4055      1.00000
     37     -16.3313      1.00000
     38     -16.2931      1.00000
     39     -16.2508      1.00000
     40     -16.1954      1.00000
     41     -16.1087      1.00000
     42     -16.0087      1.00000
     43     -15.9929      1.00000
     44     -15.9161      1.00000
     45     -15.8254      1.00000
     46     -15.7985      1.00000
     47     -15.7463      1.00000
     48     -15.6889      1.00000
     49     -15.6068      1.00000
     50     -15.5681      1.00000
     51     -15.5116      1.00000
     52     -15.4521      1.00000
     53     -15.4304      1.00000
     54     -15.3910      1.00000
     55     -15.3336      1.00000
     56     -15.3025      1.00000
     57     -15.2536      1.00000
     58     -15.2452      1.00000
     59     -15.2138      1.00000
     60     -15.1811      1.00000
     61     -15.1202      1.00000
     62     -15.0804      1.00000
     63     -15.0098      1.00000
     64     -14.9994      1.00000
     65     -14.9490      1.00000
     66     -14.8644      1.00000
     67     -14.8434      1.00000
     68     -14.8019      1.00000
     69     -14.7442      1.00000
     70     -14.6854      1.00000
     71     -14.6433      1.00000
     72     -14.6064      1.00000
     73     -14.5653      1.00000
     74     -14.4600      1.00000
     75     -14.4249      1.00000
     76     -14.3625      1.00000
     77     -14.2575      1.00000
     78     -14.1987      1.00000
     79     -14.0915      1.00000
     80     -14.0496      1.00000
     81     -13.9189      1.00000
     82     -13.7557      1.00000
     83     -13.4785      1.00000
     84     -13.4617      1.00000
     85     -13.3168      1.00000
     86     -13.2122      1.00000
     87     -13.1827      1.00000
     88     -13.1068      1.00000
     89     -13.0584      1.00000
     90     -13.0122      1.00000
     91     -12.9297      1.00000
     92     -12.9032      1.00000
     93     -12.8294      1.00000
     94     -12.7712      1.00000
     95     -12.5563      1.00000
     96     -12.4815      1.00000
     97     -12.3295      1.00000
     98     -12.2493      1.00000
     99     -12.2109      1.00000
    100     -12.1709      1.00000
    101     -12.1376      1.00000
    102     -12.1037      1.00000
    103     -12.0689      1.00000
    104     -12.0259      1.00000
    105     -11.9935      1.00000
    106     -11.9372      1.00000
    107     -11.9064      1.00000
    108     -11.8780      1.00000
    109     -11.8419      1.00000
    110     -11.8097      1.00000
    111     -11.7838      1.00000
    112     -11.7328      1.00000
    113     -11.7177      1.00000
    114     -11.7045      1.00000
    115     -11.6942      1.00000
    116     -11.6578      1.00000
    117     -11.6060      1.00000
    118     -11.5934      1.00000
    119     -11.5459      1.00000
    120     -11.5374      1.00000
    121     -11.4957      1.00000
    122     -11.4788      1.00000
    123     -11.4637      1.00000
    124     -11.4470      1.00000
    125     -11.4282      1.00000
    126     -11.3876      1.00000
    127     -11.3696      1.00000
    128     -11.3644      1.00000
    129     -11.3009      1.00000
    130     -11.2970      1.00000
    131     -11.2744      1.00000
    132     -11.2152      1.00000
    133     -11.2050      1.00000
    134     -11.1567      1.00000
    135     -11.1427      1.00000
    136     -11.0624      1.00000
    137     -11.0162      1.00000
    138     -10.9574      1.00000
    139     -10.8501      1.00000
    140     -10.5740      1.00000
    141     -10.5225      1.00000
    142     -10.4263      1.00000
    143     -10.3475      1.00000
    144     -10.2196      1.00000
    145     -10.1941      1.00000
    146     -10.0623      1.00000
    147      -9.9952      1.00000
    148      -9.9261      1.00000
    149      -9.9087      1.00000
    150      -9.8585      1.00000
    151      -9.8157      1.00000
    152      -9.7899      1.00000
    153      -9.7188      1.00000
    154      -9.6432      1.00000
    155      -9.5925      1.00000
    156      -9.5767      1.00000
    157      -9.4756      1.00000
    158      -9.4407      1.00000
    159      -9.4190      1.00000
    160      -9.3944      1.00000
    161      -9.3393      1.00000
    162      -9.3150      1.00000
    163      -9.2860      1.00000
    164      -9.2704      1.00000
    165      -9.2467      1.00000
    166      -9.1761      1.00000
    167      -9.1389      1.00000
    168      -9.0876      1.00000
    169      -9.0685      1.00000
    170      -9.0357      1.00000
    171      -9.0186      1.00000
    172      -8.9756      1.00000
    173      -8.9348      1.00000
    174      -8.8904      1.00000
    175      -8.8544      1.00000
    176      -8.8178      1.00000
    177      -8.7995      1.00000
    178      -8.7636      1.00000
    179      -8.7405      1.00000
    180      -8.6392      1.00000
    181      -8.5138      1.00000
    182      -8.4412      1.00000
    183      -8.3768      1.00000
    184      -8.2307      1.00000
    185      -8.2136      1.00000
    186      -7.6924      1.00000
    187      -7.6861      1.00000
    188      -7.6408      1.00000
    189      -7.0103      1.00000
    190      -6.7101      1.00000
    191      -6.6175      1.00000
    192       0.0211      1.00000
    193       0.1042      1.00000
    194       0.1380      1.00000
    195       0.1718      1.00000
    196       0.1839      1.00000
    197       0.2190      1.00000
    198       0.6527      1.00000
    199       0.7357      1.00000
    200       0.7614      1.00000
    201       0.7995      1.00000
    202       0.8317      1.00000
    203       0.8595      1.00000
    204       0.8984      1.00000
    205       0.9390      1.00000
    206       0.9554      1.00000
    207       0.9623      1.00000
    208       1.0093      1.00000
    209       1.0310      1.00000
    210       1.0543      1.00000
    211       1.0904      1.00000
    212       1.1086      1.00000
    213       1.1093      1.00000
    214       1.1480      1.00000
    215       1.1623      1.00000
    216       1.2035      1.00000
    217       1.2210      1.00000
    218       1.2491      1.00000
    219       1.2928      1.00000
    220       1.3121      1.00000
    221       1.3156      1.00000
    222       1.3432      1.00000
    223       1.3526      1.00000
    224       1.3616      1.00000
    225       1.3685      1.00000
    226       1.4111      1.00000
    227       1.4176      1.00000
    228       1.4250      1.00000
    229       1.4707      1.00000
    230       1.4952      1.00000
    231       1.5114      1.00000
    232       1.5400      1.00000
    233       1.5584      1.00000
    234       1.5700      1.00000
    235       1.6012      1.00000
    236       1.6281      1.00000
    237       1.6446      1.00000
    238       1.6513      1.00000
    239       1.6903      1.00000
    240       1.6961      1.00000
    241       1.7246      1.00000
    242       1.7585      1.00000
    243       1.7971      1.00000
    244       1.8011      1.00000
    245       1.8272      1.00000
    246       1.8367      1.00000
    247       1.8801      1.00000
    248       1.8974      1.00000
    249       1.9154      1.00000
    250       1.9471      1.00000
    251       1.9596      1.00000
    252       1.9770      1.00000
    253       2.0104      1.00000
    254       2.0267      1.00000
    255       2.0377      1.00000
    256       2.0924      1.00000
    257       2.1184      1.00000
    258       2.1339      1.00000
    259       2.1815      1.00000
    260       2.2129      1.00000
    261       2.2384      1.00000
    262       2.2874      1.00000
    263       2.3204      1.00000
    264       2.3250      1.00000
    265       2.3858      1.00000
    266       2.3956      1.00000
    267       2.4169      1.00000
    268       2.4316      1.00000
    269       2.4738      1.00000
    270       2.4879      1.00000
    271       2.5319      1.00000
    272       2.5487      1.00000
    273       2.5740      1.00000
    274       2.6082      1.00000
    275       2.6165      1.00000
    276       2.6453      1.00000
    277       2.6670      1.00000
    278       2.6993      1.00000
    279       2.7449      1.00000
    280       2.7599      1.00000
    281       2.7837      1.00000
    282       2.8227      1.00000
    283       2.8551      1.00000
    284       2.8773      1.00000
    285       2.8859      1.00000
    286       2.9247      1.00000
    287       2.9603      1.00000
    288       2.9670      1.00000
    289       2.9951      1.00000
    290       3.0301      1.00000
    291       3.0475      1.00000
    292       3.0504      1.00000
    293       3.0618      1.00000
    294       3.0790      1.00000
    295       3.1265      1.00000
    296       3.1501      1.00000
    297       3.1711      1.00000
    298       3.1988      1.00000
    299       3.2084      1.00000
    300       3.2545      1.00000
    301       3.2682      1.00000
    302       3.2789      1.00000
    303       3.2978      1.00000
    304       3.3239      1.00000
    305       3.3362      1.00000
    306       3.3610      1.00000
    307       3.3950      1.00000
    308       3.4259      1.00000
    309       3.4331      1.00000
    310       3.4427      1.00000
    311       3.4717      1.00000
    312       3.4756      1.00000
    313       3.5101      1.00000
    314       3.5185      1.00000
    315       3.5376      1.00000
    316       3.5476      1.00000
    317       3.5690      1.00000
    318       3.5910      1.00000
    319       3.6132      1.00000
    320       3.6408      1.00000
    321       3.6685      1.00000
    322       3.6797      1.00000
    323       3.6921      1.00000
    324       3.7091      1.00000
    325       3.7431      1.00000
    326       3.7486      1.00000
    327       3.7684      1.00000
    328       3.7812      1.00000
    329       3.7999      1.00000
    330       3.8363      1.00000
    331       3.8398      1.00000
    332       3.8588      1.00000
    333       3.8852      1.00000
    334       3.9038      1.00000
    335       3.9395      1.00000
    336       3.9559      1.00000
    337       3.9692      1.00000
    338       4.0011      1.00000
    339       4.0144      1.00000
    340       4.0247      1.00000
    341       4.0524      1.00000
    342       4.0862      1.00000
    343       4.1182      1.00000
    344       4.1373      1.00000
    345       4.1585      1.00000
    346       4.1931      1.00000
    347       4.2012      1.00000
    348       4.2179      1.00000
    349       4.2547      1.00000
    350       4.2773      1.00000
    351       4.3017      1.00000
    352       4.3270      1.00000
    353       4.3600      1.00000
    354       4.3868      1.00000
    355       4.4217      1.00000
    356       4.4338      1.00000
    357       4.4586      1.00000
    358       4.5135      1.00000
    359       4.5365      1.00000
    360       4.5620      1.00000
    361       4.5772      1.00000
    362       4.6254      1.00000
    363       4.6530      1.00000
    364       4.6777      1.00000
    365       4.7345      1.00000
    366       4.7592      1.00000
    367       4.7984      1.00000
    368       4.8201      1.00000
    369       4.8484      1.00000
    370       4.8636      1.00000
    371       4.9088      1.00000
    372       4.9285      1.00000
    373       4.9492      1.00000
    374       4.9919      1.00000
    375       5.0571      1.00000
    376       5.0792      1.00000
    377       5.1016      1.00000
    378       5.1988      1.00000
    379       5.2879      1.00000
    380       5.3156      1.00000
    381       7.3911      1.00000
    382       7.8445      0.00000
    383       7.8903      0.00000
    384       8.1297      0.00000
    385       8.2152      0.00000
    386       8.2220      0.00000
    387       8.2910      0.00000
    388       8.3265      0.00000
    389       8.3403      0.00000
    390       8.3644      0.00000
    391       8.3983      0.00000
    392       8.4119      0.00000
    393       8.4426      0.00000
    394       8.4754      0.00000
    395       8.4991      0.00000
    396       8.5425      0.00000
    397       8.5646      0.00000
    398       8.5789      0.00000
    399       8.6186      0.00000
    400       8.6278      0.00000
    401       8.6362      0.00000
    402       8.6605      0.00000
    403       8.6707      0.00000
    404       8.6777      0.00000
    405       8.6950      0.00000
    406       8.7056      0.00000
    407       8.7127      0.00000
    408       8.7242      0.00000
    409       8.7357      0.00000
    410       8.7469      0.00000
    411       8.7645      0.00000
    412       8.7665      0.00000
    413       8.7731      0.00000
    414       8.7786      0.00000
    415       8.7886      0.00000
    416       8.8060      0.00000
    417       8.8118      0.00000
    418       8.8189      0.00000
    419       8.8320      0.00000
    420       8.8354      0.00000
    421       8.8441      0.00000
    422       8.8526      0.00000
    423       8.8679      0.00000
    424       8.8726      0.00000
    425       8.8891      0.00000
    426       8.9017      0.00000
    427       8.9219      0.00000
    428       8.9282      0.00000
    429       8.9465      0.00000
    430       8.9470      0.00000
    431       8.9609      0.00000
    432       8.9689      0.00000
    433       8.9717      0.00000
    434       8.9884      0.00000
    435       9.0029      0.00000
    436       9.0199      0.00000
    437       9.0294      0.00000
    438       9.0474      0.00000
    439       9.0580      0.00000
    440       9.0644      0.00000
    441       9.0746      0.00000
    442       9.0977      0.00000
    443       9.1139      0.00000
    444       9.1279      0.00000
    445       9.1353      0.00000
    446       9.1528      0.00000
    447       9.1582      0.00000
    448       9.1653      0.00000
    449       9.1753      0.00000
    450       9.1875      0.00000
    451       9.1949      0.00000
    452       9.2089      0.00000
    453       9.2186      0.00000
    454       9.2254      0.00000
    455       9.2385      0.00000
    456       9.2531      0.00000
    457       9.2739      0.00000
    458       9.3108      0.00000
    459       9.3273      0.00000
    460       9.3432      0.00000
    461       9.5957      0.00000
    462       9.7988      0.00000
    463      10.2452      0.00000
    464      10.4290      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.802 -16.372  -0.014  -0.012   0.008   0.013   0.014  -0.003
-16.372   8.106   0.005   0.004  -0.005  -0.005  -0.005   0.003
 -0.014   0.005  10.645  -0.000   0.001  -5.334   0.002  -0.001
 -0.012   0.004  -0.000  10.643   0.007   0.002  -5.331  -0.004
  0.008  -0.005   0.001   0.007  10.645  -0.001  -0.004  -5.336
  0.013  -0.005  -5.334   0.002  -0.001  14.047  -0.002   0.001
  0.014  -0.005   0.002  -5.331  -0.004  -0.002  14.044   0.002
 -0.003   0.003  -0.001  -0.004  -5.336   0.001   0.002  14.049
  0.001  -0.000   0.004  -0.000  -0.003  -0.001  -0.000   0.003
 -0.000  -0.000  -0.002  -0.003  -0.000   0.003   0.003  -0.000
 -0.001   0.000   0.002  -0.004  -0.001  -0.002   0.005   0.000
  0.004  -0.002  -0.000   0.003  -0.002  -0.000  -0.001   0.003
  0.000  -0.000   0.004  -0.000   0.002  -0.004   0.000  -0.000
 -0.001   0.001  -0.006   0.001   0.007   0.002   0.000  -0.006
  0.001  -0.000   0.005   0.006   0.001  -0.007  -0.006   0.000
  0.002  -0.001  -0.005   0.009   0.002   0.004  -0.009  -0.000
 -0.007   0.003   0.001  -0.006   0.006   0.000   0.001  -0.007
 -0.001   0.000  -0.008   0.000  -0.004   0.008  -0.000   0.000
 -0.003   0.002   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.008   0.004  -0.002  -0.001  -0.003   0.003   0.001   0.001
 -0.004   0.002   0.007  -0.001   0.000  -0.002   0.000  -0.000
  0.005  -0.002   0.003  -0.017   0.003  -0.001   0.004  -0.003
 -0.001   0.000   0.000  -0.005   0.006  -0.000   0.004  -0.002
  0.001  -0.000   0.002   0.002  -0.005  -0.001  -0.001   0.004
  0.002  -0.001  -0.001  -0.001  -0.010   0.000   0.000   0.002
 -0.003   0.002   0.012  -0.000  -0.003  -0.003   0.000   0.001
 -0.007   0.004  -0.002  -0.001  -0.003   0.003   0.001   0.001
 -0.004   0.002   0.007  -0.001   0.000  -0.002   0.001  -0.000
  0.005  -0.002   0.003  -0.016   0.002  -0.001   0.004  -0.003
 -0.001   0.000   0.000  -0.005   0.006  -0.000   0.004  -0.002
  0.001  -0.000   0.002   0.002  -0.005  -0.001  -0.001   0.004
  0.002  -0.001  -0.001  -0.001  -0.010   0.000   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.801 -16.371  -0.014  -0.013   0.008   0.013   0.014  -0.003
-16.371   8.105   0.005   0.004  -0.005  -0.005  -0.005   0.003
 -0.014   0.005  10.644  -0.001   0.001  -5.333   0.002  -0.001
 -0.013   0.004  -0.001  10.643   0.006   0.002  -5.330  -0.004
  0.008  -0.005   0.001   0.006  10.644  -0.001  -0.004  -5.335
  0.013  -0.005  -5.333   0.002  -0.001  14.046  -0.002   0.001
  0.014  -0.005   0.002  -5.330  -0.004  -0.002  14.043   0.002
 -0.003   0.003  -0.001  -0.004  -5.335   0.001   0.002  14.048
  0.001  -0.000   0.004  -0.000  -0.003  -0.001  -0.000   0.003
 -0.001   0.000  -0.002  -0.003  -0.000   0.003   0.003  -0.000
 -0.001   0.000   0.002  -0.004  -0.001  -0.002   0.005   0.000
  0.004  -0.002  -0.000   0.003  -0.002  -0.000  -0.001   0.003
  0.000   0.000   0.004  -0.000   0.002  -0.004   0.000  -0.000
 -0.002   0.001  -0.006   0.000   0.007   0.002   0.000  -0.006
  0.002  -0.000   0.005   0.006   0.000  -0.007  -0.007   0.000
  0.002  -0.000  -0.005   0.009   0.002   0.004  -0.009  -0.000
 -0.007   0.003   0.000  -0.006   0.006   0.000   0.001  -0.007
 -0.000  -0.000  -0.008   0.000  -0.004   0.007  -0.000   0.000
 -0.003   0.002   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.008   0.004  -0.003  -0.000  -0.003   0.003   0.000   0.001
 -0.004   0.002   0.007  -0.001   0.000  -0.002   0.001  -0.000
  0.005  -0.002   0.002  -0.017   0.003  -0.001   0.004  -0.003
 -0.001   0.000   0.000  -0.004   0.007  -0.000   0.004  -0.002
  0.001  -0.000   0.002   0.001  -0.004  -0.001  -0.000   0.003
  0.002  -0.001  -0.001  -0.001  -0.011   0.000   0.000   0.003
 -0.003   0.002   0.012  -0.000  -0.003  -0.004   0.000   0.001
 -0.008   0.004  -0.003  -0.000  -0.003   0.003   0.000   0.001
 -0.004   0.002   0.006  -0.001   0.000  -0.002   0.001  -0.000
  0.005  -0.002   0.002  -0.016   0.003  -0.001   0.004  -0.002
 -0.001   0.000   0.000  -0.004   0.006  -0.000   0.004  -0.002
  0.001  -0.000   0.002   0.001  -0.004  -0.001  -0.000   0.003
  0.002  -0.001  -0.001  -0.001  -0.010   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.902  -0.305  -0.001  -0.001   0.001   0.000   0.000   0.000   0.000   0.001   0.002   0.000  -0.001   0.000  -0.000   0.000
 -0.305   0.937  -0.013  -0.015   0.006   0.008   0.009   0.002   0.013  -0.002  -0.015   0.054   0.005   0.004   0.002  -0.004
 -0.001  -0.013   2.060  -0.000   0.000  -0.081   0.000  -0.000  -0.006  -0.020  -0.010  -0.027  -0.014  -0.001  -0.001  -0.001
 -0.001  -0.015  -0.000   2.058   0.001   0.000  -0.079  -0.001  -0.026  -0.016   0.019  -0.001   0.002  -0.001  -0.001   0.001
  0.001   0.006   0.000   0.001   2.062  -0.000  -0.001  -0.082  -0.016  -0.027  -0.004  -0.014   0.013  -0.001  -0.001   0.000
  0.000   0.008  -0.081   0.000  -0.000   0.018   0.000   0.000   0.005   0.014   0.004   0.016   0.004   0.001   0.003   0.001
  0.000   0.009   0.000  -0.079  -0.001   0.000   0.018   0.001   0.016   0.012  -0.005   0.003  -0.001   0.003   0.002  -0.001
  0.000   0.002  -0.000  -0.001  -0.082   0.000   0.001   0.019   0.011   0.016   0.001   0.011  -0.004   0.002   0.003   0.000
  0.000   0.013  -0.006  -0.026  -0.016   0.005   0.016   0.011   0.784   0.064  -0.009  -0.007  -0.047   0.156   0.016  -0.002
  0.001  -0.002  -0.020  -0.016  -0.027   0.014   0.012   0.016   0.064   0.769   0.025   0.015   0.000   0.016   0.150   0.005
  0.002  -0.015  -0.010   0.019  -0.004   0.004  -0.005   0.001  -0.009   0.025   0.282   0.001   0.001  -0.002   0.005   0.050
  0.000   0.054  -0.027  -0.001  -0.014   0.016   0.003   0.011  -0.007   0.015   0.001   0.775  -0.001  -0.000   0.004   0.000
 -0.001   0.005  -0.014   0.002   0.013   0.004  -0.001  -0.004  -0.047   0.000   0.001  -0.001   0.288  -0.010   0.000   0.000
  0.000   0.004  -0.001  -0.001  -0.001   0.001   0.003   0.002   0.156   0.016  -0.002  -0.000  -0.010   0.033   0.004  -0.000
 -0.000   0.002  -0.001  -0.001  -0.001   0.003   0.002   0.003   0.016   0.150   0.005   0.004   0.000   0.004   0.031   0.001
  0.000  -0.004  -0.001   0.001   0.000   0.001  -0.001   0.000  -0.002   0.005   0.050   0.000   0.000  -0.000   0.001   0.009
  0.001   0.013  -0.001  -0.001  -0.001   0.003   0.001   0.002  -0.000   0.004   0.000   0.152  -0.000   0.000   0.001   0.000
  0.000   0.001  -0.001   0.000   0.000   0.001  -0.000  -0.001  -0.010   0.001   0.000  -0.000   0.052  -0.002   0.000   0.000
  0.010  -0.215   0.254  -0.003  -0.055  -0.166   0.001   0.025  -0.029  -0.139   0.008  -0.210  -0.136  -0.009  -0.030   0.003
  0.003  -0.597   0.039   0.004  -0.017  -0.059  -0.012   0.003  -0.468  -0.209  -0.069  -0.449   0.084  -0.104  -0.052  -0.013
  0.003  -0.204   0.154   0.016   0.003  -0.110  -0.018  -0.000  -0.057  -0.013  -0.117  -0.266   0.008  -0.013  -0.004  -0.021
 -0.012   0.298   0.032  -0.336  -0.008  -0.011   0.210   0.029   0.318   0.123  -0.142   0.043  -0.021   0.065   0.029  -0.026
  0.001  -0.047   0.005  -0.011   0.158  -0.001  -0.018  -0.112  -0.161  -0.263  -0.042   0.023   0.028  -0.034  -0.055  -0.010
 -0.002   0.029   0.015   0.008  -0.037  -0.001  -0.004   0.005   0.076  -0.072  -0.005   0.091  -0.169   0.017  -0.015   0.000
 -0.007   0.135  -0.046  -0.028  -0.239   0.039   0.025   0.160  -0.011   0.339  -0.024   0.155  -0.039  -0.001   0.069  -0.006
 -0.012   0.237  -0.319   0.005   0.066   0.189  -0.002  -0.029   0.028   0.155  -0.007   0.233   0.153   0.009   0.033  -0.003
 -0.006   0.657  -0.052  -0.005   0.023   0.064   0.013  -0.005   0.505   0.217   0.076   0.489  -0.092   0.112   0.055   0.014
 -0.004   0.225  -0.198  -0.020  -0.003   0.125   0.020  -0.000   0.061   0.014   0.129   0.291  -0.007   0.014   0.005   0.023
  0.015  -0.325  -0.040   0.420   0.014   0.014  -0.238  -0.032  -0.352  -0.135   0.160  -0.041   0.024  -0.071  -0.031   0.029
 -0.001   0.049  -0.005   0.008  -0.202   0.001   0.019   0.128   0.178   0.290   0.044  -0.028  -0.032   0.037   0.059   0.010
  0.003  -0.033  -0.018  -0.010   0.040   0.002   0.005  -0.006  -0.083   0.082   0.006  -0.099   0.185  -0.018   0.016  -0.000
  0.008  -0.142   0.059   0.034   0.302  -0.044  -0.027  -0.181   0.011  -0.374   0.024  -0.169   0.040   0.001  -0.076   0.007
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.003  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.003   0.001  -0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.003  -0.000  -0.000  -0.000  -0.000
  0.000   0.002   0.001   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.001   0.001  -0.000  -0.000  -0.000
  0.001   0.000   0.000  -0.003   0.000  -0.000   0.000  -0.000   0.002   0.003   0.002   0.001  -0.003   0.000   0.000   0.000
 -0.000  -0.000   0.004   0.004   0.002  -0.000  -0.000  -0.001  -0.002  -0.004  -0.000   0.001  -0.001  -0.000  -0.001  -0.000
  0.000   0.002   0.001  -0.002  -0.000  -0.000  -0.000  -0.000  -0.002  -0.004  -0.001   0.003  -0.000  -0.000  -0.001  -0.001
  0.001  -0.004   0.002  -0.000  -0.000  -0.001  -0.001  -0.001  -0.003  -0.004   0.001  -0.003   0.003  -0.000  -0.001  -0.000
  0.001   0.004   0.002   0.000  -0.002   0.000  -0.000   0.000  -0.001   0.001  -0.001   0.002   0.002   0.000   0.000  -0.000
 -0.000  -0.003  -0.001   0.000  -0.001   0.000  -0.000   0.000   0.000   0.001  -0.001   0.003   0.000   0.000   0.000   0.000
 -0.000  -0.002  -0.001  -0.001  -0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.001  -0.001   0.000   0.000   0.000
 -0.001  -0.001  -0.000   0.003  -0.000   0.000  -0.000   0.000  -0.002  -0.003  -0.002  -0.001   0.003  -0.000  -0.000  -0.000
  0.000   0.001  -0.004  -0.005  -0.002   0.001   0.001   0.001   0.002   0.004   0.000  -0.001   0.001   0.000   0.001   0.000
 -0.000  -0.003  -0.001   0.002   0.000   0.000   0.000   0.000   0.002   0.004   0.000  -0.003   0.000   0.000   0.001   0.001
 -0.001   0.004  -0.001   0.001   0.000   0.001   0.001   0.001   0.002   0.004  -0.001   0.003  -0.003   0.000   0.001   0.000
 -0.001  -0.004  -0.002   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001  -0.002  -0.000  -0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -34.09     12.55
 species Ce NT=   1 L=   0     0.990    -0.094
 species Ce NT=   1 L=   1     0.969     0.000
 species Ce NT=   1 L=   2     0.726    -0.774
 species Ce NT=   1 L=   3     0.974     0.979
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.031   5.846   0.968   0.786   9.631
    2        2.045   5.852   1.108   0.860   9.865
    3        2.041   5.846   0.986   0.811   9.684
    4        2.038   5.848   1.029   0.817   9.733
    5        2.031   5.845   0.947   0.780   9.603
    6        2.038   5.846   1.026   0.818   9.728
    7        2.035   5.846   0.984   0.808   9.673
    8        2.043   5.849   1.056   0.862   9.811
    9        2.112   5.766   0.810   0.515   9.202
   10        2.050   5.851   1.149   0.888   9.938
   11        2.039   5.852   1.028   0.832   9.751
   12        2.096   5.842   0.711   0.940   9.589
   13        2.030   5.837   0.960   0.777   9.604
   14        2.040   5.847   1.025   0.814   9.727
   15        2.039   5.842   1.019   0.813   9.712
   16        2.038   5.834   1.047   0.838   9.758
   17        2.071   5.741   1.036   2.866  11.713
   18        2.037   5.848   0.995   0.814   9.694
   19        2.091   5.818   0.795   0.536   9.240
   20        2.051   5.817   1.112   0.860   9.840
   21        2.052   5.804   1.107   0.891   9.854
   22        2.036   5.843   0.994   0.801   9.674
   23        2.042   5.854   1.043   0.845   9.784
   24        2.029   5.842   0.933   0.774   9.578
   25        2.037   5.845   1.005   0.820   9.707
   26        2.048   5.846   1.131   0.859   9.884
   27        2.050   5.828   1.177   0.886   9.941
   28        2.032   5.833   0.938   0.787   9.590
   29        2.038   5.851   1.011   0.813   9.712
   30        2.034   5.844   0.978   0.796   9.652
   31        2.038   5.852   1.023   0.815   9.728
   32        2.044   5.849   1.072   0.881   9.846
   33        1.594   3.535   0.000   0.000   5.129
   34        1.578   3.401   0.000   0.000   4.979
   35        1.577   3.476   0.000   0.000   5.053
   36        1.586   3.539   0.000   0.000   5.125
   37        1.592   3.583   0.000   0.000   5.175
   38        1.582   3.537   0.000   0.000   5.119
   39        1.582   3.499   0.000   0.000   5.082
   40        1.585   3.530   0.000   0.000   5.115
   41        1.583   3.547   0.000   0.000   5.131
   42        1.583   3.539   0.000   0.000   5.122
   43        1.575   3.489   0.000   0.000   5.063
   44        1.572   3.413   0.000   0.000   4.985
   45        1.580   3.503   0.000   0.000   5.082
   46        1.582   3.511   0.000   0.000   5.093
   47        1.578   3.498   0.000   0.000   5.076
   48        1.581   3.513   0.000   0.000   5.094
   49        1.586   3.521   0.000   0.000   5.106
   50        1.578   3.506   0.000   0.000   5.084
   51        1.583   3.519   0.000   0.000   5.101
   52        1.585   3.523   0.000   0.000   5.108
   53        1.579   3.518   0.000   0.000   5.097
   54        1.589   3.547   0.000   0.000   5.136
   55        1.577   3.491   0.000   0.000   5.068
   56        1.575   3.487   0.000   0.000   5.062
   57        1.582   3.510   0.000   0.000   5.093
   58        1.581   3.538   0.000   0.000   5.119
   59        1.578   3.505   0.000   0.000   5.083
   60        1.573   3.434   0.000   0.000   5.007
   61        1.580   3.513   0.000   0.000   5.093
   62        1.582   3.519   0.000   0.000   5.101
   63        1.582   3.529   0.000   0.000   5.111
   64        1.582   3.538   0.000   0.000   5.120
   65        1.577   3.486   0.000   0.000   5.063
   66        1.594   3.587   0.000   0.000   5.181
   67        1.580   3.510   0.000   0.000   5.089
   68        1.580   3.509   0.000   0.000   5.089
   69        1.577   3.504   0.000   0.000   5.082
   70        1.589   3.543   0.000   0.000   5.131
   71        1.579   3.516   0.000   0.000   5.095
   72        1.591   3.537   0.000   0.000   5.129
   73        1.585   3.512   0.000   0.000   5.096
   74        1.579   3.474   0.000   0.000   5.053
   75        1.592   3.567   0.000   0.000   5.159
   76        1.579   3.505   0.000   0.000   5.084
   77        1.590   3.381   0.000   0.000   4.971
   78        1.581   3.524   0.000   0.000   5.105
   79        1.576   3.419   0.000   0.000   4.996
   80        1.583   3.440   0.000   0.000   5.024
   81        1.584   3.527   0.000   0.000   5.111
   82        1.592   3.563   0.000   0.000   5.155
   83        1.574   3.464   0.000   0.000   5.038
   84        1.584   3.515   0.000   0.000   5.098
   85        1.581   3.530   0.000   0.000   5.111
   86        1.579   3.512   0.000   0.000   5.091
   87        1.581   3.531   0.000   0.000   5.112
   88        1.582   3.529   0.000   0.000   5.111
   89        1.584   3.527   0.000   0.000   5.110
   90        1.585   3.507   0.000   0.000   5.092
   91        1.584   3.533   0.000   0.000   5.117
   92        1.578   3.505   0.000   0.000   5.083
   93        1.579   3.503   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.581   3.521   0.000   0.000   5.103
--------------------------------------------------
tot        165.135 407.860  32.200  28.006 633.201



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000   0.000  -0.000  -0.001  -0.001
    2        0.000  -0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000  -0.012  -0.012
    4       -0.000  -0.000   0.000  -0.000   0.000
    5        0.000   0.000  -0.000  -0.001  -0.001
    6        0.000  -0.000   0.000  -0.001  -0.001
    7        0.000   0.000   0.000  -0.001  -0.000
    8       -0.000  -0.000  -0.000   0.001   0.000
    9       -0.000   0.001   0.002   0.006   0.009
   10       -0.000  -0.000  -0.001   0.002  -0.000
   11       -0.000   0.000  -0.000   0.001   0.001
   12       -0.000  -0.001  -0.001   0.006   0.003
   13        0.000  -0.000  -0.000  -0.001  -0.002
   14        0.000  -0.000   0.000   0.000   0.001
   15       -0.000   0.000  -0.000  -0.000  -0.000
   16        0.000  -0.000  -0.000   0.002   0.001
   17        0.002  -0.000   0.002   0.000   0.004
   18       -0.000  -0.000  -0.000  -0.001  -0.001
   19       -0.001   0.000   0.003   0.009   0.011
   20       -0.000   0.000  -0.000   0.001   0.000
   21        0.001   0.000  -0.000   0.005   0.006
   22       -0.000  -0.000  -0.001  -0.008  -0.009
   23        0.000   0.000   0.000   0.000   0.000
   24        0.000  -0.000  -0.000  -0.003  -0.003
   25       -0.000   0.000  -0.000  -0.002  -0.002
   26       -0.000   0.000  -0.001   0.001  -0.000
   27       -0.000   0.000   0.001  -0.008  -0.008
   28        0.000   0.000  -0.000  -0.005  -0.005
   29       -0.000  -0.000   0.000   0.006   0.006
   30        0.000   0.000  -0.000  -0.000  -0.000
   31       -0.000   0.000  -0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000   0.001
   33        0.000  -0.001   0.000   0.000  -0.001
   34        0.000   0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000  -0.000
   36       -0.000  -0.000   0.000   0.000  -0.000
   37       -0.000  -0.002   0.000   0.000  -0.002
   38       -0.000  -0.001   0.000   0.000  -0.001
   39       -0.000   0.001   0.000   0.000   0.001
   40        0.000  -0.000   0.000   0.000   0.000
   41       -0.000  -0.002   0.000   0.000  -0.002
   42        0.000  -0.000   0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000  -0.000
   44       -0.000  -0.001   0.000   0.000  -0.001
   45        0.000   0.001   0.000   0.000   0.001
   46        0.000   0.004   0.000   0.000   0.004
   47       -0.000   0.001   0.000   0.000   0.001
   48        0.000   0.000   0.000   0.000   0.000
   49       -0.000  -0.007   0.000   0.000  -0.007
   50        0.000   0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000  -0.000
   53        0.000  -0.000   0.000   0.000  -0.000
   54        0.000  -0.000   0.000   0.000  -0.000
   55       -0.000  -0.000   0.000   0.000  -0.000
   56       -0.000  -0.000   0.000   0.000  -0.000
   57        0.000   0.000   0.000   0.000   0.000
   58        0.000   0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000   0.000  -0.000
   60       -0.000  -0.002   0.000   0.000  -0.002
   61        0.000   0.001   0.000   0.000   0.001
   62       -0.000   0.000   0.000   0.000   0.000
   63       -0.000  -0.001   0.000   0.000  -0.001
   64        0.000   0.000   0.000   0.000   0.001
   65        0.000   0.001   0.000   0.000   0.001
   66        0.000  -0.001   0.000   0.000  -0.001
   67        0.000   0.000   0.000   0.000   0.000
   68       -0.000  -0.003   0.000   0.000  -0.003
   69        0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.001   0.000   0.000   0.001
   71        0.000  -0.002   0.000   0.000  -0.002
   72       -0.000  -0.002   0.000   0.000  -0.003
   73       -0.000  -0.001   0.000   0.000  -0.001
   74       -0.000   0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.000   0.002
   76        0.000  -0.001   0.000   0.000  -0.001
   77        0.000   0.008   0.000   0.000   0.008
   78        0.000   0.000   0.000   0.000   0.000
   79       -0.000  -0.003   0.000   0.000  -0.003
   80        0.000   0.000   0.000   0.000   0.000
   81       -0.000   0.001   0.000   0.000   0.001
   82       -0.000  -0.001   0.000   0.000  -0.001
   83        0.000   0.001   0.000   0.000   0.001
   84        0.000   0.001   0.000   0.000   0.001
   85       -0.000  -0.002   0.000   0.000  -0.002
   86        0.000  -0.000   0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89       -0.000  -0.007   0.000   0.000  -0.007
   90       -0.000  -0.000   0.000   0.000  -0.000
   91        0.000   0.000   0.000   0.000   0.000
   92       -0.000  -0.000   0.000   0.000  -0.000
   93        0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.017   0.002  -0.006  -0.021

    CHARGE:  cpu time      0.0756: real time      0.0756
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.5297: real time     54.5609
    FORNL :  cpu time      0.6474: real time      0.6476
    STRESS:  cpu time      1.9438: real time      1.9455
    FORCOR:  cpu time      0.2727: real time      0.2727
    FORHAR:  cpu time      0.0245: real time      0.0245
    MIXING:  cpu time      0.0006: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18175.87682-18099.64724-17918.16939   -81.99327  -299.12634   111.80619
  Hartree  3809.18022  3824.84851  3940.27512   -94.85334  -150.93274    84.05528
  E(xc)   -2776.02190 -2775.40046 -2775.28588     0.02976    -0.74362    -0.13281
  Local   -1839.14376 -1924.38977 -2210.48733   177.43741   445.80846  -203.82461
  n-local   755.83555   743.61438   743.82810     1.12474     8.25147     6.79452
  augment  -542.14482  -549.90685  -551.71062     1.18564     5.09510     2.71758
  Kinetic 15536.92268 15542.92437 15528.19551     0.76260    -4.03006    -3.54117
  Fock     -992.19908  -985.53062  -985.12774    -1.28784    -0.93857    -0.89017
  -------------------------------------------------------------------------------------
  Total     136.72417   136.68442   131.68987     2.40570     3.38370    -3.01519
  in kB     177.25218   177.20065   170.72560     3.11880     4.38670    -3.90896
  external pressure =      175.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.118E+02 -.290E+02 -.144E+02   -.168E+02 0.235E+02 0.113E+02   0.713E-01 -.717E+00 -.737E+00   0.379E+01 0.489E+01 0.218E+01
   -.991E+01 0.430E+02 -.171E+02   0.138E+02 -.367E+02 0.154E+02   0.667E+00 -.157E+01 -.273E+00   -.350E+01 -.420E+01 0.151E+01
   0.256E+02 -.248E+02 -.178E+02   -.253E+02 0.186E+02 0.101E+02   0.326E+00 -.111E+01 0.599E+00   -.196E+01 0.744E+01 0.697E+01
   -.566E-01 -.789E+01 -.441E+02   0.526E+01 0.755E+01 0.457E+02   -.609E+00 -.130E+01 0.130E+01   -.339E+01 0.184E+01 -.244E+01
   -.209E+02 -.123E+03 -.885E+02   0.165E+02 0.133E+03 0.960E+02   0.567E+00 -.187E-01 -.143E+01   0.286E+01 -.907E+01 -.515E+01
   0.150E+03 -.207E+02 -.106E+03   -.160E+03 0.249E+02 0.112E+03   -.310E+00 0.250E+01 -.140E+01   0.910E+01 -.511E+01 -.434E+01
   0.479E+02 0.450E+01 -.789E+01   -.459E+02 -.103E+02 0.106E+02   -.542E+00 0.811E+00 -.449E+00   -.962E+00 0.369E+01 -.178E+01
   -.196E+02 -.741E+02 0.334E+02   0.167E+02 0.639E+02 -.347E+02   -.493E-02 0.909E+00 -.165E+01   0.186E+01 0.773E+01 0.286E+01
   0.213E+03 -.243E+03 -.174E+03   -.223E+03 0.250E+03 0.166E+03   -.195E+01 0.183E+01 0.173E+01   0.123E+02 -.886E+01 0.420E+01
   0.103E+02 0.557E+02 0.353E+02   -.555E+01 -.461E+02 -.398E+02   0.269E+01 0.195E-01 -.282E+01   -.524E+01 -.869E+01 0.403E+01
   0.127E+02 -.726E+02 0.180E+02   -.194E+02 0.641E+02 -.174E+02   -.257E+00 -.323E+00 0.690E+00   0.697E+01 0.903E+01 -.879E+00
   0.111E+03 -.103E+01 -.291E+02   -.110E+03 0.865E+01 0.308E+02   -.209E+00 -.185E+00 0.387E+00   -.140E+01 -.744E+01 -.131E+01
   0.643E+01 -.743E+02 -.751E+01   -.982E+01 0.689E+02 0.145E+02   0.565E+00 0.945E+00 0.120E+01   0.236E+01 0.485E+01 -.756E+01
   -.135E+03 -.179E+02 -.985E+02   0.144E+03 0.179E+02 0.109E+03   0.199E+01 0.177E+01 0.120E+01   -.923E+01 -.203E+01 -.104E+02
   0.689E+02 0.139E+03 -.986E+02   -.691E+02 -.148E+03 0.108E+03   -.280E+01 -.163E+01 0.102E+01   0.194E+01 0.945E+01 -.978E+01
   -.134E+03 -.126E+03 0.154E+02   0.150E+03 0.144E+03 -.233E+02   0.609E+00 0.120E+01 -.140E+01   -.129E+02 -.154E+02 0.685E+01
   -.285E+03 0.234E+03 -.189E+03   0.282E+03 -.227E+03 0.182E+03   0.553E+01 -.628E+01 0.709E+01   -.222E+01 -.909E+00 -.217E+01
   0.108E+03 0.101E+03 0.173E+02   -.123E+03 -.113E+03 -.176E+02   -.643E-01 0.947E+00 -.202E+00   0.124E+02 0.101E+02 -.315E+00
   0.107E+02 -.189E+02 0.229E+01   -.137E+01 0.132E+02 -.400E+01   -.258E+00 0.122E-01 0.141E-01   -.748E+01 0.572E+01 0.204E+01
   -.182E+03 -.280E+03 0.220E+03   0.178E+03 0.292E+03 -.222E+03   0.291E+01 0.289E+01 -.284E+01   0.199E+00 -.143E+02 0.478E+01
   0.212E+03 0.235E+03 0.229E+03   -.225E+03 -.222E+03 -.231E+03   -.165E+01 -.395E+01 -.284E+01   0.137E+02 -.659E+01 0.543E+01
   0.353E+02 0.116E+02 -.223E+02   -.366E+02 -.203E+02 0.196E+02   -.141E+01 -.372E+00 0.192E+01   0.128E+01 0.833E+01 0.228E+01
   -.171E+02 -.493E+02 0.147E+02   0.186E+02 0.463E+02 -.900E+01   0.246E+00 0.967E+00 -.853E+00   -.174E+01 0.241E+01 -.354E+01
   0.181E+02 -.428E+02 0.795E+02   -.243E+02 0.467E+02 -.754E+02   0.639E-01 0.626E-01 -.257E+00   0.576E+01 -.391E+01 -.388E+01
   0.411E+02 0.542E+02 0.747E+02   -.411E+02 -.491E+02 -.677E+02   -.185E-01 -.849E+00 -.219E+01   -.932E+00 -.376E+01 -.306E+01
   -.122E+03 0.114E+03 0.246E+02   0.137E+03 -.131E+03 -.278E+02   0.214E+01 -.249E+01 0.718E+00   -.132E+02 0.172E+02 0.143E+01
   -.232E+03 -.188E+02 0.840E+02   0.249E+03 0.239E+02 -.956E+02   0.409E+01 0.240E+01 -.808E+00   -.177E+02 -.672E+01 0.116E+02
   -.683E+01 0.182E+03 0.113E+03   0.886E+01 -.200E+03 -.125E+03   0.145E+00 -.166E+01 -.106E+01   -.157E+01 0.188E+02 0.128E+02
   -.141E+02 -.584E+02 -.765E+01   0.216E+02 0.649E+02 0.147E+02   -.572E+00 0.859E+00 0.134E+01   -.615E+01 -.752E+01 -.580E+01
   -.449E+02 0.485E+02 0.740E+02   0.432E+02 -.462E+02 -.741E+02   0.676E+00 -.178E-01 -.712E+00   0.786E+00 -.199E+01 0.124E+01
   0.217E+02 0.415E+02 -.242E+01   -.259E+02 -.457E+02 0.345E+01   -.127E+00 -.554E-02 -.398E+00   0.365E+01 0.373E+01 -.798E+00
   -.313E+02 0.238E+02 -.121E+02   0.363E+02 -.315E+02 0.153E+02   -.630E+00 0.703E+00 0.108E+01   -.381E+01 0.663E+01 -.279E+01
   -.382E+02 0.407E+02 0.729E+02   0.495E+02 -.361E+02 -.853E+02   -.162E+01 0.354E+01 0.519E+01   -.116E+02 -.116E+02 0.602E+01
   -.534E+02 0.644E+02 -.416E+02   0.664E+02 -.818E+02 0.296E+02   0.667E+01 -.590E+01 -.372E+01   -.187E+02 0.219E+02 0.163E+02
   -.803E+02 -.358E+02 0.980E+02   0.860E+02 0.428E+02 -.107E+03   -.293E+01 -.246E+01 0.353E+01   -.316E+01 -.506E+01 0.460E+01
   0.962E+02 0.577E+02 -.210E+02   -.104E+03 -.540E+02 0.231E+02   0.391E+01 -.187E+01 -.191E+01   0.387E+01 -.923E+00 0.144E+01
   0.965E+01 -.497E+02 -.359E+02   -.120E+02 0.450E+02 0.326E+02   -.657E+00 -.252E+01 -.245E+01   0.161E+01 0.959E+01 0.708E+01
   -.318E+02 -.846E+02 0.249E+02   0.388E+02 0.907E+02 -.308E+02   -.775E+00 0.950E+00 -.407E+00   -.730E+01 -.598E+01 0.656E+01
   0.104E+02 0.423E+02 0.637E+02   -.112E+02 -.407E+02 -.608E+02   -.191E+01 0.367E+01 0.464E+00   0.516E+01 -.625E+01 -.408E+01
   0.796E+01 -.186E+01 -.269E-01   -.851E+01 0.501E+01 0.297E+01   0.208E+01 -.516E+01 -.358E+01   -.222E+01 0.144E+01 0.525E+00
   0.208E+02 -.169E+02 0.270E+02   -.181E+02 0.119E+02 -.216E+02   0.320E+01 -.180E+01 -.219E+01   -.628E+01 0.756E+01 -.429E+01
   -.236E+02 0.336E+02 0.313E+02   0.274E+02 -.336E+02 -.322E+02   -.176E+01 0.188E+01 0.101E+01   -.214E+01 -.224E+01 -.193E+01
   -.273E+02 0.115E+02 -.604E+02   0.288E+02 -.119E+02 0.668E+02   0.281E+00 -.971E+00 -.299E+01   -.164E+01 0.160E+01 -.316E+01
   -.874E+02 -.241E+02 -.889E+02   0.940E+02 0.423E+02 0.104E+03   0.105E+01 -.156E+01 -.819E-01   -.716E+01 -.168E+02 -.149E+02
   0.219E+02 0.460E+02 0.215E+02   -.257E+02 -.577E+02 -.239E+02   -.158E+00 0.370E+01 0.960E+00   0.394E+01 0.813E+01 0.196E+01
   0.323E+02 -.746E+02 -.204E+02   -.326E+02 0.670E+02 0.231E+02   0.333E+00 0.134E+01 -.301E+01   0.155E+01 0.840E+01 0.131E+01
   0.417E+02 0.649E+02 0.689E+02   -.463E+02 -.652E+02 -.740E+02   0.173E+01 -.133E+01 0.795E+00   0.288E+01 0.146E+01 0.351E+01
   -.149E+02 0.126E+01 0.232E+02   0.137E+02 -.706E+01 -.234E+02   -.123E+00 0.243E+01 0.814E-01   0.225E+01 0.358E+01 -.824E+00
   0.391E+02 -.130E+02 0.220E+02   -.404E+02 0.168E+02 -.133E+02   0.136E+00 0.605E-02 -.827E+00   -.108E+01 -.304E+01 -.988E+01
   0.755E+01 -.341E+01 -.784E+01   -.898E+01 0.617E+01 0.105E+02   -.359E+00 -.757E+00 -.563E+00   0.232E+01 -.272E+01 -.192E+01
   0.407E+02 0.830E+01 -.340E+02   -.451E+02 -.940E+01 0.386E+02   0.331E+01 0.138E+01 -.246E+01   0.118E+01 0.146E+00 -.109E+01
   0.213E+02 -.311E+02 -.286E+01   -.217E+02 0.302E+02 0.575E+01   0.513E+00 0.579E-01 -.115E+01   -.110E+01 0.238E+01 -.192E+01
   -.211E+02 -.528E+02 -.781E+01   0.227E+02 0.564E+02 0.950E+01   0.182E+00 -.190E+01 0.723E+00   -.131E+01 -.139E+01 -.223E+01
   0.598E+02 0.115E+02 -.893E+02   -.581E+02 -.514E+01 0.900E+02   -.174E+01 -.151E+01 -.195E+01   -.511E+00 -.541E+01 0.258E+01
   -.269E+02 0.404E+02 -.377E+02   0.313E+02 -.462E+02 0.420E+02   0.547E+00 0.429E+01 -.170E+01   -.501E+01 0.189E+01 -.225E+01
   -.159E+02 0.268E+02 -.608E+00   0.181E+02 -.322E+02 0.510E+00   0.179E-01 -.352E+00 0.190E+01   -.236E+01 0.600E+01 -.202E+01
   -.398E+02 -.581E+02 0.503E+02   0.417E+02 0.569E+02 -.507E+02   -.351E+01 0.234E+01 0.884E+00   0.200E+01 -.742E+00 -.107E+01
   -.143E+02 -.186E+02 -.938E+01   0.141E+02 0.193E+02 0.105E+02   -.542E+00 -.200E+01 -.130E+00   0.129E+01 0.236E+01 -.118E+01
   -.805E+00 0.161E+02 0.304E+02   0.147E+01 -.182E+02 -.307E+02   -.192E+01 0.132E+01 0.497E+00   0.818E+00 -.244E+00 -.891E+00
   0.606E+02 0.128E+03 -.842E+02   -.777E+02 -.139E+03 0.950E+02   0.110E+01 0.306E+01 0.168E+01   0.154E+02 0.737E+01 -.120E+02
   0.310E+02 0.379E+01 -.142E+02   -.338E+02 -.860E+01 0.134E+02   0.162E+01 0.194E+01 0.113E+01   0.890E+00 0.346E+01 0.495E+00
   -.239E+02 -.697E+01 0.448E+00   0.297E+02 0.781E+01 -.415E+01   -.248E+01 -.136E+01 0.271E+01   -.292E+01 -.971E+00 0.169E+01
   -.404E+01 -.841E+02 -.514E+02   -.378E+01 0.844E+02 0.461E+02   0.246E+01 -.125E+01 0.193E+01   0.650E+01 0.123E+01 0.317E+01
   0.199E+02 -.475E+02 -.323E+02   -.134E+02 0.458E+02 0.240E+02   -.248E+01 -.212E+01 0.177E+01   -.297E+01 0.335E+01 0.653E+01
   -.301E+02 0.198E+01 -.731E+02   0.365E+02 0.261E+01 0.764E+02   -.404E+00 -.316E+00 -.124E+01   -.680E+01 -.485E+01 -.898E+00
   0.219E+02 -.638E+01 -.510E+02   -.232E+02 0.537E+01 0.482E+02   0.225E+01 0.128E+01 -.465E+01   -.330E+01 -.116E+01 0.104E+02
   -.267E+02 -.398E+02 -.680E+02   0.298E+02 0.410E+02 0.705E+02   -.202E+01 0.900E+00 -.809E+00   -.123E+01 -.198E+01 -.205E+00
   0.746E+02 -.525E+02 -.173E+03   -.908E+02 0.654E+02 0.177E+03   0.398E+01 -.720E+00 -.166E+01   0.115E+02 -.119E+02 -.684E+00
   0.406E+02 0.305E+02 -.149E+02   -.416E+02 -.326E+02 0.146E+02   -.122E+01 0.205E+01 0.112E+01   0.228E+01 0.255E+00 -.735E+00
   0.550E+01 -.204E+02 0.293E+02   -.441E+01 0.189E+02 -.360E+02   -.678E+00 -.727E+00 0.571E+01   -.200E+01 0.315E+01 0.556E+00
   0.426E+01 -.161E+03 0.283E+02   -.134E+02 0.159E+03 -.265E+02   0.220E+01 0.179E+01 -.180E+00   0.652E+01 0.239E+01 -.198E+01
   0.173E+03 0.135E+02 -.401E+02   -.176E+03 -.379E+01 0.411E+02   0.209E+00 0.389E+00 -.792E+00   0.165E+01 -.123E+02 0.334E+01
   -.607E+02 0.349E+02 0.296E+02   0.742E+02 -.376E+02 -.362E+02   -.581E+01 0.856E+00 0.436E+01   -.744E+01 0.243E+01 0.295E+01
   0.392E+01 -.771E+02 0.196E+02   -.864E+01 0.777E+02 -.159E+02   0.137E+01 -.172E+01 0.111E+01   0.525E+01 0.326E+01 -.541E+01
   0.470E+02 0.514E+02 0.682E+01   -.475E+02 -.508E+02 -.272E+01   0.361E+01 0.455E+01 -.806E+00   -.509E+01 -.667E+01 -.384E+01
   0.418E+02 -.275E+02 -.257E+00   -.432E+02 0.311E+02 0.354E+01   0.165E+01 -.241E+01 -.428E+00   -.132E+01 -.724E+00 -.293E+01
   -.215E+02 -.878E+01 0.627E+02   0.347E+02 -.427E+01 -.426E+02   0.352E+01 -.488E+01 0.126E+02   -.177E+02 0.196E+02 -.343E+02
   -.917E+01 0.117E+02 -.469E+02   0.704E+01 -.165E+02 0.513E+02   -.896E-01 0.826E-03 -.228E+01   0.322E+01 0.550E+01 -.135E+01
   -.124E+03 -.954E+02 0.119E+02   0.133E+03 0.117E+03 -.186E+02   0.197E+01 0.599E+00 -.324E+01   -.109E+02 -.208E+02 0.102E+02
   0.978E+02 0.124E+03 0.547E+02   -.110E+03 -.126E+03 -.624E+02   -.180E+01 -.597E+01 0.272E+00   0.122E+02 0.692E+01 0.724E+01
   0.313E+00 -.240E+02 0.102E+02   -.249E+01 0.229E+02 -.122E+02   0.784E+00 -.348E+01 0.665E+00   0.244E+01 0.501E+01 0.133E+01
   0.588E+01 0.122E+02 0.104E+02   -.429E+01 -.136E+02 -.208E+01   0.392E+01 0.540E+01 -.406E+01   -.633E+01 -.611E+01 -.390E+01
   0.227E+02 -.317E+02 0.135E+03   -.285E+02 0.375E+02 -.136E+03   0.135E+01 -.106E+01 -.186E+01   0.434E+01 -.461E+01 0.259E+01
   -.102E+02 0.117E+02 0.149E+02   0.130E+02 -.531E+01 -.127E+02   -.375E+01 -.658E+01 -.221E+01   0.203E+01 0.161E+00 0.401E+00
   -.118E+02 -.128E+02 0.262E+02   0.115E+02 0.314E+01 -.209E+02   -.178E+01 0.268E+01 -.167E+01   0.258E+01 0.764E+01 -.510E+01
   -.492E+01 -.369E+02 -.563E+01   0.240E+01 0.377E+02 0.557E+01   0.113E+01 -.106E+00 0.504E+00   0.168E+01 -.525E+00 -.526E+00
   0.415E+02 0.118E+02 0.408E+02   -.431E+02 -.100E+02 -.411E+02   0.196E+00 0.423E+00 0.139E+00   0.112E+01 -.233E+01 -.103E+01
   -.244E+02 0.398E+01 0.652E+01   0.280E+02 -.253E+01 -.536E+01   -.214E+01 -.225E+01 -.639E+00   -.172E+01 0.606E+00 -.161E+01
   -.661E+01 0.514E+02 -.117E+01   0.125E+02 -.659E+02 -.610E+01   0.112E+01 0.208E+01 0.112E+01   -.805E+01 0.114E+02 0.740E+01
   -.545E+02 0.876E+02 0.997E+02   0.591E+02 -.956E+02 -.109E+03   -.132E+01 0.395E+01 0.298E+01   -.276E+01 0.312E+01 0.447E+01
   -.119E+02 0.102E+02 0.117E+02   0.140E+02 -.133E+02 -.991E+01   -.327E+01 -.102E+01 -.245E+01   0.115E+01 0.360E+01 0.475E+00
   -.381E+02 0.127E+02 -.186E+02   0.399E+02 -.118E+02 0.221E+02   0.137E+00 0.818E+00 -.999E+00   -.158E+01 -.268E+01 -.287E+01
   0.112E+02 0.569E+02 -.210E+02   -.120E+02 -.606E+02 0.223E+02   -.144E+01 0.254E+01 0.116E+01   0.238E+01 0.105E+01 -.289E+01
   -.134E+01 -.177E+02 -.152E+02   -.213E+00 0.168E+02 0.177E+02   0.742E+00 -.155E+01 -.121E+01   0.985E+00 0.214E+01 -.976E+00
   0.578E+01 0.454E+02 -.326E+02   -.586E+01 -.522E+02 0.369E+02   0.715E+00 0.371E+01 -.225E+01   -.116E+01 0.249E+01 -.209E+01
 -----------------------------------------------------------------------------------------------
   0.290E+02 -.421E+02 0.287E+02   0.423E-12 -.639E-13 -.199E-12   0.232E+02 -.533E+01 -.757E+01   -.562E+02 0.478E+02 -.197E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.43084      0.14947      0.05441        -1.059884     -1.532846     -2.012516
      8.03349      2.79771     -0.03907         1.284964      0.051621     -0.561688
      8.11948      0.08182      2.47999        -1.248262     -0.195192      0.014523
      0.03058      0.10435     10.46566         1.018018     -0.223293      0.825891
      2.65035      2.70669     -0.03830        -0.765834      1.144233      0.430478
      5.41842      5.22861      0.06393        -1.459889      2.427416     -0.528343
      8.05425      8.08068     10.63059         0.308103     -1.108791      0.393067
      2.73337     10.69538      2.65687        -1.058799     -1.303234     -0.628694
      5.37382      2.52531      2.73033        -0.465887     -0.137099     -1.447087
      7.95954      5.35227      2.80701         3.216731      0.966983     -4.414239
      5.39363     10.57918      5.30894        -0.066844      0.110120      0.655607
      8.06056      2.64949      5.20014        -0.899650     -0.182672      1.145900
      8.05716      0.00313      7.88751        -0.361142      0.738008      0.972709
     -0.12812      5.34846     -0.05138         2.006969      0.312146      2.019902
      2.92156      8.15235     -0.00516        -2.009021     -1.709570      0.813425
     -0.02279      2.46542      2.68999         3.401877      4.440039     -3.087309
      2.16730      5.74614      3.03174         0.659158     -1.889779     -0.399575
      5.53050      8.05053      2.64490        -2.325829     -1.009820     -0.843495
     -0.03083      0.00808      5.31925         1.489116      0.025536      0.327884
      2.63089      2.47067      5.53689         0.069023      1.702025     -1.311191
      5.47411      5.54930      5.63998        -1.486473      0.992520     -0.804269
      8.16456      8.13155      5.17577        -1.942891     -0.866886      2.145952
      2.72158      0.00305      8.10503         0.140051      0.744518      1.048456
      5.37096      2.67389      8.03739        -0.339866      0.143261     -0.122650
      8.02888      5.41619      8.11146        -0.929795      0.261038      1.085178
     -0.24073      8.35151      2.52291         4.814188     -3.952202     -0.883319
     -0.43089      5.40682      5.55702         5.180993      1.668336     -1.029494
      2.63092      8.31087      5.54773         0.625258     -1.659037     -1.429194
     -0.01031      2.77590      7.86054         0.630168      0.092491      2.989977
      2.63325      5.44576      8.15197        -0.132641      0.320944      0.316808
      5.42541      8.13196      8.13716        -0.789461     -0.535349     -0.277048
      0.04268      8.07238      8.05436         0.330518     -0.072723      1.813146
      9.34285      4.19068      4.28931        -2.257825     -3.032892     -0.410607
      0.91418      7.22752      4.22912         1.966963     -2.294470      0.019528
      1.33091      4.26813      6.69737        -0.904610     -0.933451      0.096758
      6.72722      6.55406      3.90443         0.104181      0.702855      1.413551
      9.44730      9.39361      3.92606        -1.530529      2.029807      0.895388
      1.49207      1.18130      4.01712        -1.236673      1.181262      0.192603
      6.56647      4.01047      6.65059         2.229339     -0.423019     -0.702560
      9.31563      6.89332      6.76884        -0.417930     -1.372020     -0.660058
      1.29548      9.52416      6.82585         0.065937      0.485407     -1.418177
      9.33815      4.05621      9.50640        -0.417069     -0.126285     -1.743551
      1.34882      6.78481      9.52134         0.103802      0.125522     -0.147630
      1.39685      4.01411      1.32219         0.575874     -0.393437      0.616848
      4.03143      9.35199      3.88647        -0.057020      0.731733      0.594776
      6.74802      1.01190      3.93634         1.693586      2.443449      0.538390
      3.99657      6.80550      7.01360         0.252173     -0.306532     -0.637853
      6.64938      9.34220      6.73494         0.942418      0.579219     -0.873882
      9.49941      1.41703      6.56531        -2.345711      0.803077     -2.169911
      3.96258      4.08390      9.27392         0.465626     -0.833624      0.133667
      6.68573      6.67210      9.22644         0.643066      0.633268      0.752810
      9.55716      9.20960      9.40434        -0.976799      1.547920     -0.370283
      1.33202      1.44703      9.17972         0.487855      0.065161      0.305585
      6.99055      4.23025      1.12546        -0.885034     -0.809008      1.060891
      9.35770      6.79793      1.26309        -0.034221      1.050529      0.146012
      1.40072      9.32607      1.29461        -0.141987      0.126343      0.071041
      4.02564      1.27620      6.84830        -0.169865      0.716535     -0.483357
      4.11604      9.39078      9.39022         0.423234      0.817253     -0.191931
      6.80928      1.51396      9.37965        -0.744201     -0.834985     -0.626158
      4.11739      6.72895      1.51484        -0.415624     -0.176260      0.843712
      6.84326      9.43351      1.19705        -0.048349      0.910900      0.962435
      9.34336      1.52016      1.10491        -0.024774     -1.717814      1.126873
      3.82993      1.28911      1.34811         1.539434      0.101818      0.033641
      6.65415      1.46312      1.29655         0.703326     -0.714794      0.204280
      9.55743      4.10284      1.41621        -0.855018     -0.637964      0.993011
      9.42874      1.37214      3.77429        -2.018321     -0.694789      2.345623
      1.30525      1.27942      1.04951        -0.482540      0.219260      1.414657
      4.25226      3.82283      1.16661        -0.149211      0.167166      0.834925
      6.75212      6.75982      1.23576        -0.136658      0.459249      0.185945
      9.51058      9.56363      1.15930        -1.746911      0.818293      0.423810
      4.06584      1.13202      4.19229        -0.075334      2.084088     -0.390345
      6.89209      3.85416      3.72770        -0.889451     -2.151268      3.529690
      9.30478      6.73257      3.89100        -0.670920      0.758480      1.336648
      6.63097      1.23062      6.56777         2.140634      1.886208     -0.446636
      9.31508      4.11490      6.85234        -1.518304     -0.893576     -0.702473
      9.49831      1.30114      9.13933        -0.865153      0.043678     -0.132055
      1.37604      6.59031      1.50254        -0.475920      0.927769      0.325645
      4.13017      9.40469      1.24616         1.002228      0.725659      0.414896
      1.10862      3.62234      4.16562         1.041509      1.935150     -0.172315
      4.49015      7.15712      4.54023        -1.961919     -1.854274     -0.135491
      6.74311      9.29429      3.94623         1.191844     -0.060638      0.137677
      1.33309      1.50033      6.69223        -0.236845     -1.351092     -0.237326
      4.00000      3.99857      6.58608         0.047032      0.026616     -0.877189
      6.72604      6.86056      6.63878         0.531246     -1.040290      0.028514
      9.33931      9.37113      6.77692         0.174031      1.098694     -1.817679
      4.05153      1.35283      9.45756         0.464758      0.139859     -0.007494
      6.69842      4.06754      9.37978        -0.283369     -0.090472     -1.215102
      9.36084      6.70170      9.42714        -0.568163     -0.532237     -1.205587
      1.41182      9.57111      3.92352        -0.963730     -0.774720      1.439333
      1.31990      6.89755      6.92709         0.343928     -0.334113     -1.379039
      4.03475      9.48602      6.75836        -0.538092     -0.684408     -0.528247
      1.22341      4.14396      9.38041         0.359807     -0.787013     -0.526120
      4.11554      6.71886      9.58543        -0.118364      0.242088     -0.219226
      6.76640      9.58292      9.33936         0.274801     -0.500053      0.110522
      1.52376      9.49702      9.41129        -0.439155      0.008448     -0.320194
 -----------------------------------------------------------------------------------
    total drift:                                1.270476     -0.863230     -0.317638


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1004.18458869 eV

  energy  without entropy=    -1004.18458869  energy(sigma->0) =    -1004.18458869

 d Force = 0.5687833E+00[ 0.101E+00, 0.104E+01]  d Energy = 0.1919632E+01-0.135E+01
 d Force = 0.1859735E+02[ 0.108E+02, 0.264E+02]  d Ewald  = 0.1858652E+02 0.108E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9551: real time      3.9572


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0270: real time      0.0619
    FEWALD:  cpu time      0.0045: real time      0.0045

 real space projection operators:
  total allocation   :      64537.44 KBytes
  max/ min on nodes  :       4778.62       3677.44

    ORTHCH:  cpu time      0.2117: real time      0.2127
     LOOP+:  cpu time   1305.0376: real time   1306.3601


--------------------------------------- Ionic step       12  -------------------------------------------




--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2681: real time      0.2681
    SETDIJ:  cpu time      3.6920: real time      3.6939
     EDDAV:  cpu time     26.8147: real time     26.8333
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0768: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8539: real time     30.8750

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.5305303E+02  (-0.2977712E+03)
 number of electron     762.0000012 magnetization      -0.0000001
 augmentation part      -14.5189813 magnetization      -0.0251095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11377.40383566
  -exchange      EXHF   =      2064.83101926
  -V(xc)+E(xc)   XCENC  =      1531.37732645
  PAW double counting   =     62607.34933506   -62006.84288568
  entropy T*S    EENTRO =        -0.00011838
  eigenvalues    EBANDS =     -4613.71260283
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.67286398 eV

  energy without entropy =     -954.67274560  energy(sigma->0) =     -954.67280479
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2968
    SETDIJ:  cpu time      3.6953: real time      3.6972
     EDDAV:  cpu time     27.0178: real time     27.0346
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0725: real time     31.1094

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.5109253E+02  (-0.4285464E+02)
 number of electron     762.0000011 magnetization       0.0000001
 augmentation part      -15.4070936 magnetization       0.0102077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11311.21757361
  -exchange      EXHF   =      2054.85878281
  -V(xc)+E(xc)   XCENC  =      1527.55107921
  PAW double counting   =     62902.55075398   -62304.38164155
  entropy T*S    EENTRO =        -0.03115168
  eigenvalues    EBANDS =     -4714.82453836
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76539140 eV

  energy without entropy =    -1005.73423972  energy(sigma->0) =    -1005.74981556
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2941
    SETDIJ:  cpu time      3.6912: real time      3.6930
     EDDAV:  cpu time     27.9859: real time     28.0049
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0353: real time     32.0722

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.6045768E+01  (-0.9995171E+01)
 number of electron     762.0000010 magnetization      -0.0000000
 augmentation part      -15.5101569 magnetization       0.0203743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11353.59101280
  -exchange      EXHF   =      2074.91731677
  -V(xc)+E(xc)   XCENC  =      1530.45384741
  PAW double counting   =     62777.11701240   -62175.68813377
  entropy T*S    EENTRO =        -0.02886664
  eigenvalues    EBANDS =     -4704.72022034
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.81115917 eV

  energy without entropy =    -1011.78229253  energy(sigma->0) =    -1011.79672585
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2830: real time      0.2959
    SETDIJ:  cpu time      3.6905: real time      3.6922
     EDDAV:  cpu time     28.1632: real time     28.1829
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2165: real time     32.2508

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) : 0.1194669E+01  (-0.6829197E+01)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -15.3490895 magnetization       0.0382373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11374.30687576
  -exchange      EXHF   =      2074.26144076
  -V(xc)+E(xc)   XCENC  =      1532.09935099
  PAW double counting   =     62569.61821623   -61966.20080379
  entropy T*S    EENTRO =        -0.01162961
  eigenvalues    EBANDS =     -4685.80508718
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.61649056 eV

  energy without entropy =    -1010.60486095  energy(sigma->0) =    -1010.61067576
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2962
    SETDIJ:  cpu time      3.6925: real time      3.6943
     EDDAV:  cpu time     27.3757: real time     27.3936
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4289: real time     31.4641

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.4854110E+00  (-0.7055612E+01)
 number of electron     762.0000009 magnetization       0.0000000
 augmentation part      -15.2227251 magnetization      -0.0158290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11366.06984070
  -exchange      EXHF   =      2069.51343592
  -V(xc)+E(xc)   XCENC  =      1531.81890198
  PAW double counting   =     62424.08896820   -61820.88539705
  entropy T*S    EENTRO =        -0.03828455
  eigenvalues    EBANDS =     -4689.25858318
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.10190157 eV

  energy without entropy =    -1011.06361702  energy(sigma->0) =    -1011.08275929
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2963
    SETDIJ:  cpu time      3.7192: real time      3.7205
     EDDAV:  cpu time     27.3630: real time     27.3798
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0805: real time      0.0805
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4608: real time     31.4797

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.1223669E+00  (-0.1246537E+02)
 number of electron     762.0000009 magnetization       0.0000000
 augmentation part      -15.2520901 magnetization      -0.0199646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11361.49355637
  -exchange      EXHF   =      2068.57057745
  -V(xc)+E(xc)   XCENC  =      1531.35753044
  PAW double counting   =     62360.06097247   -61758.00740679
  entropy T*S    EENTRO =        -0.06896203
  eigenvalues    EBANDS =     -4691.37232141
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.22426843 eV

  energy without entropy =    -1011.15530640  energy(sigma->0) =    -1011.18978742
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2951
    SETDIJ:  cpu time      3.6899: real time      3.6916
     EDDAV:  cpu time     28.0037: real time     28.0228
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0560: real time     32.0907

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.1017712E+01  (-0.4440381E+01)
 number of electron     762.0000009 magnetization      -0.0000000
 augmentation part      -15.6803172 magnetization       0.0105099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11363.46520459
  -exchange      EXHF   =      2067.52817584
  -V(xc)+E(xc)   XCENC  =      1531.17653890
  PAW double counting   =     62296.56146512   -61693.53757754
  entropy T*S    EENTRO =        -0.04583317
  eigenvalues    EBANDS =     -4690.18844303
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.24198066 eV

  energy without entropy =    -1012.19614749  energy(sigma->0) =    -1012.21906408
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2957
    SETDIJ:  cpu time      3.6858: real time      3.6877
     EDDAV:  cpu time     27.0626: real time     27.0826
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1088: real time     31.1465

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1449513E+01  (-0.6860838E+01)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -15.6971852 magnetization       0.0731928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11369.93594450
  -exchange      EXHF   =      2071.55222261
  -V(xc)+E(xc)   XCENC  =      1531.81500933
  PAW double counting   =     62252.80589121   -61648.69813159
  entropy T*S    EENTRO =        -0.01287506
  eigenvalues    EBANDS =     -4688.04753732
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.79246751 eV

  energy without entropy =    -1010.77959245  energy(sigma->0) =    -1010.78602998
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2969
    SETDIJ:  cpu time      3.6911: real time      3.6931
     EDDAV:  cpu time     27.1145: real time     27.1330
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1669: real time     31.2032

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.1376685E+01  (-0.6256888E+01)
 number of electron     762.0000009 magnetization       0.0000001
 augmentation part      -15.2993055 magnetization      -0.0149829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11367.64428965
  -exchange      EXHF   =      2071.40267557
  -V(xc)+E(xc)   XCENC  =      1532.01170591
  PAW double counting   =     62222.72292672   -61618.16740520
  entropy T*S    EENTRO =        -0.02937881
  eigenvalues    EBANDS =     -4692.19428478
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.16915242 eV

  energy without entropy =    -1012.13977361  energy(sigma->0) =    -1012.15446302
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2959
    SETDIJ:  cpu time      3.6932: real time      3.6945
     EDDAV:  cpu time     27.2703: real time     27.2900
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3253: real time     31.3619

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.2432233E+01  (-0.1208419E+02)
 number of electron     762.0000010 magnetization      -0.0000000
 augmentation part      -15.2372260 magnetization      -0.0146283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11365.78840775
  -exchange      EXHF   =      2070.10828400
  -V(xc)+E(xc)   XCENC  =      1531.69026317
  PAW double counting   =     62220.74289356   -61617.64558602
  entropy T*S    EENTRO =        -0.04886253
  eigenvalues    EBANDS =     -4688.52440171
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.73691947 eV

  energy without entropy =    -1009.68805694  energy(sigma->0) =    -1009.71248821
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2963
    SETDIJ:  cpu time      3.6917: real time      3.6936
     EDDAV:  cpu time     27.7207: real time     27.7401
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7886: real time     31.8105

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.4154974E+01  (-0.8809759E+01)
 number of electron     762.0000010 magnetization      -0.0000000
 augmentation part      -15.4734193 magnetization      -0.0078954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11366.04415789
  -exchange      EXHF   =      2067.69549458
  -V(xc)+E(xc)   XCENC  =      1531.26560803
  PAW double counting   =     62206.24991211   -61602.93029230
  entropy T*S    EENTRO =        -0.04433035
  eigenvalues    EBANDS =     -4689.81302569
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.89189370 eV

  energy without entropy =    -1013.84756335  energy(sigma->0) =    -1013.86972852
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2963
    SETDIJ:  cpu time      3.6943: real time      3.6962
     EDDAV:  cpu time     26.8518: real time     26.8718
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9088: real time     30.9452

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.2862011E+01  (-0.9587736E+01)
 number of electron     762.0000010 magnetization      -0.0000000
 augmentation part      -15.5630972 magnetization       0.0523418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11369.90389530
  -exchange      EXHF   =      2070.67215493
  -V(xc)+E(xc)   XCENC  =      1531.63507615
  PAW double counting   =     62209.83874507   -61606.20404140
  entropy T*S    EENTRO =        -0.00542561
  eigenvalues    EBANDS =     -4686.79139446
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.02988281 eV

  energy without entropy =    -1011.02445720  energy(sigma->0) =    -1011.02717001
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2936: real time      0.2942
    SETDIJ:  cpu time      3.7007: real time      3.7020
     EDDAV:  cpu time     27.5666: real time     27.5863
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6415: real time     31.6630

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1760776E+01  (-0.6526775E+01)
 number of electron     762.0000009 magnetization       0.0000000
 augmentation part      -15.4467974 magnetization       0.0111438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11369.21515099
  -exchange      EXHF   =      2070.78131167
  -V(xc)+E(xc)   XCENC  =      1531.85380940
  PAW double counting   =     62207.66099310   -61603.42750540
  entropy T*S    EENTRO =        -0.04657017
  eigenvalues    EBANDS =     -4690.12644429
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.79065885 eV

  energy without entropy =    -1012.74408869  energy(sigma->0) =    -1012.76737377
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2955
    SETDIJ:  cpu time      3.7280: real time      3.7297
     EDDAV:  cpu time     26.9577: real time     26.9771
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0468: real time     31.0836

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.2868183E+01  (-0.1367786E+02)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -15.2759345 magnetization      -0.0056850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11370.29596638
  -exchange      EXHF   =      2070.86207700
  -V(xc)+E(xc)   XCENC  =      1531.85467327
  PAW double counting   =     62217.79623372   -61614.72319717
  entropy T*S    EENTRO =        -0.03536218
  eigenvalues    EBANDS =     -4685.10983227
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.92247619 eV

  energy without entropy =    -1009.88711402  energy(sigma->0) =    -1009.90479511
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2968
    SETDIJ:  cpu time      3.7019: real time      3.7032
     EDDAV:  cpu time     27.5099: real time     27.5294
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5733: real time     31.6096

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.4157924E+01  (-0.9381276E+01)
 number of electron     762.0000010 magnetization      -0.0000000
 augmentation part      -15.4465225 magnetization       0.0380823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11370.22988938
  -exchange      EXHF   =      2068.16332076
  -V(xc)+E(xc)   XCENC  =      1531.47986350
  PAW double counting   =     62208.16900365   -61604.71770736
  entropy T*S    EENTRO =        -0.02112792
  eigenvalues    EBANDS =     -4686.65276085
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.08039979 eV

  energy without entropy =    -1014.05927187  energy(sigma->0) =    -1014.06983583
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2829: real time      0.2971
    SETDIJ:  cpu time      3.7130: real time      3.7146
     EDDAV:  cpu time     27.3333: real time     27.3511
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4114: real time     31.4451

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.4583220E+01  (-0.6823384E+01)
 number of electron     762.0000010 magnetization      -0.0000000
 augmentation part      -15.5242724 magnetization       0.0718618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11368.92969006
  -exchange      EXHF   =      2070.30225433
  -V(xc)+E(xc)   XCENC  =      1531.60484720
  PAW double counting   =     62208.05477817   -61604.69041894
  entropy T*S    EENTRO =        -0.04140675
  eigenvalues    EBANDS =     -4685.52644141
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.49717965 eV

  energy without entropy =    -1009.45577290  energy(sigma->0) =    -1009.47647628
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2956
    SETDIJ:  cpu time      3.6870: real time      3.6882
     EDDAV:  cpu time     28.0792: real time     28.0981
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1249: real time     32.1617

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.3077078E+01  (-0.4682846E+01)
 number of electron     762.0000009 magnetization      -0.0000000
 augmentation part      -15.5937131 magnetization       0.0518691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11368.81212981
  -exchange      EXHF   =      2069.62645473
  -V(xc)+E(xc)   XCENC  =      1531.88734090
  PAW double counting   =     62206.30654689   -61602.15495118
  entropy T*S    EENTRO =        -0.00503805
  eigenvalues    EBANDS =     -4689.15137858
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.57425728 eV

  energy without entropy =    -1012.56921923  energy(sigma->0) =    -1012.57173826
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2957
    SETDIJ:  cpu time      3.6955: real time      3.6968
     EDDAV:  cpu time     26.7543: real time     26.7715
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8248: real time     30.8445

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.4323151E+01  (-0.8917684E+01)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -15.3832543 magnetization       0.0022990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11369.01414271
  -exchange      EXHF   =      2072.08818184
  -V(xc)+E(xc)   XCENC  =      1531.85965108
  PAW double counting   =     62212.67077127   -61609.19714054
  entropy T*S    EENTRO =        -0.02264580
  eigenvalues    EBANDS =     -4686.36467930
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.25110636 eV

  energy without entropy =    -1008.22846056  energy(sigma->0) =    -1008.23978346
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2954
    SETDIJ:  cpu time      3.6907: real time      3.6920
     EDDAV:  cpu time     27.4360: real time     27.4551
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4873: real time     31.5228

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.5596151E+01  (-0.8748138E+01)
 number of electron     762.0000010 magnetization      -0.0000001
 augmentation part      -15.4706788 magnetization       0.0645445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11370.39034034
  -exchange      EXHF   =      2068.90027540
  -V(xc)+E(xc)   XCENC  =      1531.58004277
  PAW double counting   =     62204.12908175   -61600.20221924
  entropy T*S    EENTRO =        -0.02024451
  eigenvalues    EBANDS =     -4687.57275065
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.84725702 eV

  energy without entropy =    -1013.82701251  energy(sigma->0) =    -1013.83713476
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2951
    SETDIJ:  cpu time      3.6908: real time      3.6925
     EDDAV:  cpu time     26.9836: real time     27.0034
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0373: real time     31.0733

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.5310223E+01  (-0.4198412E+01)
 number of electron     762.0000009 magnetization       0.0000000
 augmentation part      -15.4655199 magnetization       0.0229847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11366.84509898
  -exchange      EXHF   =      2070.26883169
  -V(xc)+E(xc)   XCENC  =      1531.76210417
  PAW double counting   =     62210.02694595   -61606.24877428
  entropy T*S    EENTRO =        -0.06550067
  eigenvalues    EBANDS =     -4687.16443924
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.53703355 eV

  energy without entropy =    -1008.47153288  energy(sigma->0) =    -1008.50428322
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2967
    SETDIJ:  cpu time      3.6931: real time      3.6952
     EDDAV:  cpu time     28.1412: real time     28.1619
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0779: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1966: real time     32.2343

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.4324198E+01  (-0.5728296E+01)
 number of electron     762.0000009 magnetization      -0.0000000
 augmentation part      -15.7176825 magnetization      -0.0091188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11369.81813309
  -exchange      EXHF   =      2068.44386650
  -V(xc)+E(xc)   XCENC  =      1531.58363121
  PAW double counting   =     62218.17657206   -61613.82060565
  entropy T*S    EENTRO =        -0.01907052
  eigenvalues    EBANDS =     -4687.13638975
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.86123143 eV

  energy without entropy =    -1012.84216091  energy(sigma->0) =    -1012.85169617
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2955
    SETDIJ:  cpu time      3.7034: real time      3.7052
     EDDAV:  cpu time     26.8702: real time     26.8895
       DOS:  cpu time      0.0017: real time      0.0016
    CHARGE:  cpu time      0.0800: real time      0.0800
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9388: real time     30.9729

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.4788792E+01  (-0.1186706E+02)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -15.3882306 magnetization       0.0242006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11371.73188446
  -exchange      EXHF   =      2073.13599478
  -V(xc)+E(xc)   XCENC  =      1531.95381631
  PAW double counting   =     62222.75890555   -61619.04123963
  entropy T*S    EENTRO =        -0.03873268
  eigenvalues    EBANDS =     -4684.83819673
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07243906 eV

  energy without entropy =    -1008.03370638  energy(sigma->0) =    -1008.05307272
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.6948: real time      3.6966
     EDDAV:  cpu time     27.4873: real time     27.5078
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5587: real time     31.5811

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.6321610E+01  (-0.8286930E+01)
 number of electron     762.0000009 magnetization      -0.0000001
 augmentation part      -15.5912180 magnetization       0.0936216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11369.29488511
  -exchange      EXHF   =      2068.26365081
  -V(xc)+E(xc)   XCENC  =      1531.56792240
  PAW double counting   =     62205.53354585   -61601.60470102
  entropy T*S    EENTRO =        -0.00543449
  eigenvalues    EBANDS =     -4688.58304530
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.39404904 eV

  energy without entropy =    -1014.38861455  energy(sigma->0) =    -1014.39133179
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2951
    SETDIJ:  cpu time      3.6948: real time      3.6967
     EDDAV:  cpu time     27.0866: real time     27.1050
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1427: real time     31.1787

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.4838175E+01  (-0.2875677E+01)
 number of electron     762.0000009 magnetization       0.0000000
 augmentation part      -15.7421584 magnetization       0.0783415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11364.91744954
  -exchange      EXHF   =      2069.88639733
  -V(xc)+E(xc)   XCENC  =      1531.65738333
  PAW double counting   =     62200.37819706   -61596.02202254
  entropy T*S    EENTRO =        -0.05018879
  eigenvalues    EBANDS =     -4690.21708912
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.55587447 eV

  energy without entropy =    -1009.50568568  energy(sigma->0) =    -1009.53078008
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2955
    SETDIJ:  cpu time      3.6942: real time      3.6961
     EDDAV:  cpu time     27.4852: real time     27.5033
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5539: real time     31.5742

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.2219308E+01  (-0.5577415E+01)
 number of electron     762.0000009 magnetization       0.0000000
 augmentation part      -15.7215250 magnetization       0.0160932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11369.00959216
  -exchange      EXHF   =      2070.31909501
  -V(xc)+E(xc)   XCENC  =      1531.71671719
  PAW double counting   =     62202.07753479   -61597.02049780
  entropy T*S    EENTRO =        -0.01680472
  eigenvalues    EBANDS =     -4689.57053277
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.77518265 eV

  energy without entropy =    -1011.75837793  energy(sigma->0) =    -1011.76678029
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2955
    SETDIJ:  cpu time      3.6934: real time      3.6948
     EDDAV:  cpu time     26.9729: real time     26.9894
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0284: real time     31.0612

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.2585125E+01  (-0.1010434E+02)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -15.3934053 magnetization       0.0272327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11367.99931309
  -exchange      EXHF   =      2072.20584332
  -V(xc)+E(xc)   XCENC  =      1531.82081561
  PAW double counting   =     62204.75095307   -61600.45454403
  entropy T*S    EENTRO =        -0.03591717
  eigenvalues    EBANDS =     -4689.20679365
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.19005813 eV

  energy without entropy =    -1009.15414095  energy(sigma->0) =    -1009.17209954
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2937: real time      0.2955
    SETDIJ:  cpu time      3.7217: real time      3.7233
     EDDAV:  cpu time     27.3665: real time     27.3843
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4621: real time     31.4834

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4496250E+01  (-0.8676342E+01)
 number of electron     762.0000010 magnetization      -0.0000000
 augmentation part      -15.6016269 magnetization       0.0499946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11367.12303730
  -exchange      EXHF   =      2068.33833393
  -V(xc)+E(xc)   XCENC  =      1531.40275593
  PAW double counting   =     62194.58549399   -61590.55659373
  entropy T*S    EENTRO =        -0.00985484
  eigenvalues    EBANDS =     -4690.05230351
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.68630771 eV

  energy without entropy =    -1013.67645287  energy(sigma->0) =    -1013.68138029
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2954
    SETDIJ:  cpu time      3.7059: real time      3.7076
     EDDAV:  cpu time     27.2606: real time     27.2792
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3266: real time     31.3635

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2897434E+01  (-0.6194670E+01)
 number of electron     762.0000009 magnetization       0.0000000
 augmentation part      -15.6371743 magnetization       0.0043293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11364.98789429
  -exchange      EXHF   =      2070.58399291
  -V(xc)+E(xc)   XCENC  =      1531.52264875
  PAW double counting   =     62204.21696682   -61599.96760348
  entropy T*S    EENTRO =        -0.03257176
  eigenvalues    EBANDS =     -4691.85331082
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.78887407 eV

  energy without entropy =    -1010.75630230  energy(sigma->0) =    -1010.77258819
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2963
    SETDIJ:  cpu time      3.7067: real time      3.7080
     EDDAV:  cpu time     27.3469: real time     27.3660
       DOS:  cpu time      0.0017: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4294: real time     31.4504

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.8549404E+00  (-0.6025314E+01)
 number of electron     762.0000009 magnetization       0.0000000
 augmentation part      -15.6347900 magnetization      -0.0175278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11370.85672067
  -exchange      EXHF   =      2070.59054885
  -V(xc)+E(xc)   XCENC  =      1531.72021732
  PAW double counting   =     62210.53882073   -61605.69564921
  entropy T*S    EENTRO =        -0.04320031
  eigenvalues    EBANDS =     -4687.62672898
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.64381446 eV

  energy without entropy =    -1011.60061415  energy(sigma->0) =    -1011.62221430
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2957
    SETDIJ:  cpu time      3.6924: real time      3.6941
     EDDAV:  cpu time     27.0603: real time     27.0798
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1293: real time     31.1507

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1348165E+01  (-0.1165550E+02)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -15.4040275 magnetization       0.0042088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11371.64582555
  -exchange      EXHF   =      2071.19086760
  -V(xc)+E(xc)   XCENC  =      1531.84450001
  PAW double counting   =     62212.35696344   -61608.17960338
  entropy T*S    EENTRO =        -0.02920914
  eigenvalues    EBANDS =     -4685.56224023
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.29564943 eV

  energy without entropy =    -1010.26644029  energy(sigma->0) =    -1010.28104486
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2947
    SETDIJ:  cpu time      3.6899: real time      3.6917
     EDDAV:  cpu time     26.9918: real time     27.0116
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0420: real time     31.0774

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.3287969E+01  (-0.9854465E+01)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -15.6289737 magnetization       0.0079045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11371.24704736
  -exchange      EXHF   =      2068.97015342
  -V(xc)+E(xc)   XCENC  =      1531.50413073
  PAW double counting   =     62204.97545482   -61601.06974687
  entropy T*S    EENTRO =        -0.02771185
  eigenvalues    EBANDS =     -4686.41774943
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.58361873 eV

  energy without entropy =    -1013.55590688  energy(sigma->0) =    -1013.56976280
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2960
    SETDIJ:  cpu time      3.6927: real time      3.6945
     EDDAV:  cpu time     26.7834: real time     26.8018
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.8534: real time     30.8738

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.2609935E+01  (-0.6671908E+01)
 number of electron     762.0000009 magnetization      -0.0000001
 augmentation part      -15.5898526 magnetization       0.0185867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11365.57205482
  -exchange      EXHF   =      2069.97769960
  -V(xc)+E(xc)   XCENC  =      1531.53880363
  PAW double counting   =     62209.35820507   -61605.23492727
  entropy T*S    EENTRO =        -0.05568929
  eigenvalues    EBANDS =     -4690.71461836
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.97368364 eV

  energy without entropy =    -1010.91799435  energy(sigma->0) =    -1010.94583899
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2963
    SETDIJ:  cpu time      3.6966: real time      3.6984
     EDDAV:  cpu time     27.6458: real time     27.6636
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7008: real time     31.7373

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1241149E+01  (-0.6365945E+01)
 number of electron     762.0000009 magnetization       0.0000001
 augmentation part      -15.7137222 magnetization       0.0048557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11370.78384337
  -exchange      EXHF   =      2069.46733196
  -V(xc)+E(xc)   XCENC  =      1531.60463470
  PAW double counting   =     62215.61294775   -61610.82917512
  entropy T*S    EENTRO =        -0.00908074
  eigenvalues    EBANDS =     -4687.00654571
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.21483272 eV

  energy without entropy =    -1012.20575198  energy(sigma->0) =    -1012.21029235
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2966
    SETDIJ:  cpu time      3.7000: real time      3.7018
     EDDAV:  cpu time     26.8662: real time     26.8835
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9264: real time     30.9625

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.2908457E+01  (-0.9791012E+01)
 number of electron     762.0000009 magnetization      -0.0000001
 augmentation part      -15.4166601 magnetization       0.0024641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11370.25818019
  -exchange      EXHF   =      2072.43651589
  -V(xc)+E(xc)   XCENC  =      1531.82256033
  PAW double counting   =     62218.35507920   -61614.19772110
  entropy T*S    EENTRO =        -0.03563619
  eigenvalues    EBANDS =     -4687.15789173
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.30637599 eV

  energy without entropy =    -1009.27073980  energy(sigma->0) =    -1009.28855790
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2966
    SETDIJ:  cpu time      3.6920: real time      3.6937
     EDDAV:  cpu time     27.1940: real time     27.2102
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2624: real time     31.2806

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.4480867E+01  (-0.1009983E+02)
 number of electron     762.0000010 magnetization       0.0000001
 augmentation part      -15.5630136 magnetization       0.0183289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11370.66910205
  -exchange      EXHF   =      2069.04559319
  -V(xc)+E(xc)   XCENC  =      1531.54659692
  PAW double counting   =     62209.28861754   -61605.27448006
  entropy T*S    EENTRO =        -0.03821792
  eigenvalues    EBANDS =     -4687.41514876
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.78724331 eV

  energy without entropy =    -1013.74902540  energy(sigma->0) =    -1013.76813436
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2958
    SETDIJ:  cpu time      3.6883: real time      3.6900
     EDDAV:  cpu time     26.9192: real time     26.9376
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0794: real time      0.0795
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9690: real time     31.0054

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.2618623E+01  (-0.7777445E+01)
 number of electron     762.0000009 magnetization      -0.0000001
 augmentation part      -15.5476176 magnetization      -0.0298536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11365.74338422
  -exchange      EXHF   =      2069.64082451
  -V(xc)+E(xc)   XCENC  =      1531.51751146
  PAW double counting   =     62213.14555924   -61609.23276822
  entropy T*S    EENTRO =        -0.04799438
  eigenvalues    EBANDS =     -4690.17726626
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.16862005 eV

  energy without entropy =    -1011.12062568  energy(sigma->0) =    -1011.14462286
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2947
    SETDIJ:  cpu time      3.6958: real time      3.6976
     EDDAV:  cpu time     27.2777: real time     27.2978
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3477: real time     31.3697

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1036058E+01  (-0.6576043E+01)
 number of electron     762.0000009 magnetization       0.0000000
 augmentation part      -15.6505113 magnetization       0.0037447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11370.15012120
  -exchange      EXHF   =      2069.51840603
  -V(xc)+E(xc)   XCENC  =      1531.58461639
  PAW double counting   =     62216.78291240   -61612.18181394
  entropy T*S    EENTRO =        -0.04020183
  eigenvalues    EBANDS =     -4687.44737369
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.20467803 eV

  energy without entropy =    -1012.16447619  energy(sigma->0) =    -1012.18457711
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2949
    SETDIJ:  cpu time      3.6929: real time      3.6942
     EDDAV:  cpu time     26.8233: real time     26.8405
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8763: real time     30.9100

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.2184231E+01  (-0.1269162E+02)
 number of electron     762.0000010 magnetization      -0.0000001
 augmentation part      -15.3557124 magnetization      -0.0070138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11371.89847757
  -exchange      EXHF   =      2071.92320930
  -V(xc)+E(xc)   XCENC  =      1531.87543085
  PAW double counting   =     62222.53759442   -61618.46470125
  entropy T*S    EENTRO =        -0.03798330
  eigenvalues    EBANDS =     -4685.68441738
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.02044713 eV

  energy without entropy =    -1009.98246383  energy(sigma->0) =    -1010.00145548
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2959
    SETDIJ:  cpu time      3.6928: real time      3.6945
     EDDAV:  cpu time     27.0300: real time     27.0482
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0831: real time     31.1203

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.3942119E+01  (-0.9877489E+01)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -15.5217969 magnetization       0.0066483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11371.90513581
  -exchange      EXHF   =      2068.71640776
  -V(xc)+E(xc)   XCENC  =      1531.55394048
  PAW double counting   =     62214.44348455   -61610.61720241
  entropy T*S    EENTRO =        -0.03037755
  eigenvalues    EBANDS =     -4685.85258090
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.96256606 eV

  energy without entropy =    -1013.93218851  energy(sigma->0) =    -1013.94737729
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.3033
    SETDIJ:  cpu time      3.6937: real time      3.6951
     EDDAV:  cpu time     27.0135: real time     27.0338
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     30.9880: real time     31.0337

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.3113917E+01  (-0.8742386E+01)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -15.5217969 magnetization       0.0066483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54454.38406019
  -Hartree energ DENC   =    -11367.87711676
  -exchange      EXHF   =      2070.23077837
  -V(xc)+E(xc)   XCENC  =      1531.58705403
  PAW double counting   =     62222.34952962   -61618.71734154
  entropy T*S    EENTRO =        -0.04664107
  eigenvalues    EBANDS =     -4688.10380993
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.84864947 eV

  energy without entropy =    -1010.80200840  energy(sigma->0) =    -1010.82532894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.5180       2 -73.2888       3 -73.2684       4 -73.4949       5 -74.4310
       6 -73.4881       7 -73.2176       8 -73.4306       9 -73.7494      10 -73.6942
      11 -73.5395      12 -73.0501      13 -73.5130      14 -73.6152      15 -73.7461
      16 -73.7475      17 -66.0620      18 -73.3122      19 -73.9552      20 -73.8931
      21 -73.0811      22 -73.2616      23 -73.4679      24 -73.7284      25 -73.2594
      26 -73.5184      27 -73.8952      28 -70.8833      29 -73.5436      30 -73.5933
      31 -73.3490      32 -73.2021      33 -61.5418      34 -61.5854      35 -61.4248
      36 -61.0683      37 -61.4467      38 -61.4518      39 -60.9548      40 -60.8031
      41 -61.3255      42 -61.5804      43 -61.2607      44 -61.2627      45 -61.0600
      46 -61.2199      47 -61.0219      48 -61.1421      49 -61.3110      50 -61.3455
      51 -61.3512      52 -60.9613      53 -61.8458      54 -61.3699      55 -61.4578
      56 -61.4052      57 -61.3370      58 -61.4120      59 -61.0513      60 -60.9157
      61 -61.0557      62 -61.0832      63 -61.4207      64 -61.4847      65 -61.5817
      66 -61.3780      67 -61.6232      68 -61.3246      69 -61.0350      70 -61.0879
      71 -61.2941      72 -61.1152      73 -61.2683      74 -61.1608      75 -61.1470
      76 -61.1683      77 -63.0727      78 -61.4158      79 -61.4158      80 -60.9032
      81 -61.4529      82 -61.9722      83 -61.2145      84 -61.1079      85 -61.0820
      86 -61.5042      87 -61.4529      88 -61.2283      89 -61.2834      90 -61.1618
      91 -61.1614      92 -61.5008      93 -61.1900      94 -60.8563      95 -61.6670



 E-fermi :   8.4330     XC(G=0):  -9.3465     alpha+bet :-16.8580

 Fermi energy:         8.3898072657

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.8949      1.00000
      2     -30.6789      1.00000
      3     -30.5658      1.00000
      4     -30.5453      1.00000
      5     -30.5086      1.00000
      6     -30.4652      1.00000
      7     -30.4428      1.00000
      8     -30.3900      1.00000
      9     -30.3566      1.00000
     10     -30.3470      1.00000
     11     -30.3066      1.00000
     12     -30.2952      1.00000
     13     -30.2535      1.00000
     14     -30.2367      1.00000
     15     -30.2208      1.00000
     16     -30.2067      1.00000
     17     -30.1859      1.00000
     18     -30.1777      1.00000
     19     -30.1665      1.00000
     20     -30.1212      1.00000
     21     -30.0794      1.00000
     22     -30.0600      1.00000
     23     -30.0380      1.00000
     24     -29.9983      1.00000
     25     -29.9922      1.00000
     26     -29.9649      1.00000
     27     -29.9595      1.00000
     28     -29.9393      1.00000
     29     -29.8860      1.00000
     30     -29.8509      1.00000
     31     -28.5205      1.00000
     32     -26.6600      1.00000
     33     -16.5576      1.00000
     34     -16.3283      1.00000
     35     -16.2429      1.00000
     36     -16.1697      1.00000
     37     -15.9982      1.00000
     38     -15.9530      1.00000
     39     -15.9492      1.00000
     40     -15.8674      1.00000
     41     -15.7951      1.00000
     42     -15.6924      1.00000
     43     -15.6615      1.00000
     44     -15.6103      1.00000
     45     -15.5816      1.00000
     46     -15.5745      1.00000
     47     -15.5420      1.00000
     48     -15.4906      1.00000
     49     -15.4421      1.00000
     50     -15.4024      1.00000
     51     -15.3863      1.00000
     52     -15.3487      1.00000
     53     -15.3417      1.00000
     54     -15.3239      1.00000
     55     -15.2938      1.00000
     56     -15.2412      1.00000
     57     -15.2352      1.00000
     58     -15.2033      1.00000
     59     -15.1685      1.00000
     60     -15.1603      1.00000
     61     -15.0958      1.00000
     62     -15.0647      1.00000
     63     -15.0418      1.00000
     64     -15.0389      1.00000
     65     -14.9688      1.00000
     66     -14.9253      1.00000
     67     -14.8833      1.00000
     68     -14.8401      1.00000
     69     -14.7261      1.00000
     70     -14.6329      1.00000
     71     -14.5985      1.00000
     72     -14.5834      1.00000
     73     -14.5128      1.00000
     74     -14.4708      1.00000
     75     -14.4237      1.00000
     76     -14.4177      1.00000
     77     -14.3600      1.00000
     78     -14.2509      1.00000
     79     -14.2325      1.00000
     80     -14.1436      1.00000
     81     -14.0062      1.00000
     82     -13.4604      1.00000
     83     -13.4142      1.00000
     84     -13.3384      1.00000
     85     -13.2918      1.00000
     86     -13.2848      1.00000
     87     -13.2725      1.00000
     88     -13.1793      1.00000
     89     -13.1121      1.00000
     90     -13.0995      1.00000
     91     -13.0731      1.00000
     92     -13.0236      1.00000
     93     -12.9434      1.00000
     94     -12.8771      1.00000
     95     -12.6501      1.00000
     96     -12.2011      1.00000
     97     -12.1461      1.00000
     98     -12.1112      1.00000
     99     -12.0667      1.00000
    100     -12.0534      1.00000
    101     -12.0155      1.00000
    102     -11.9620      1.00000
    103     -11.9274      1.00000
    104     -11.9127      1.00000
    105     -11.8795      1.00000
    106     -11.8603      1.00000
    107     -11.8465      1.00000
    108     -11.7910      1.00000
    109     -11.7749      1.00000
    110     -11.7716      1.00000
    111     -11.7551      1.00000
    112     -11.7335      1.00000
    113     -11.7265      1.00000
    114     -11.7027      1.00000
    115     -11.6762      1.00000
    116     -11.6361      1.00000
    117     -11.6292      1.00000
    118     -11.6232      1.00000
    119     -11.5860      1.00000
    120     -11.5739      1.00000
    121     -11.5648      1.00000
    122     -11.5521      1.00000
    123     -11.5281      1.00000
    124     -11.5246      1.00000
    125     -11.5111      1.00000
    126     -11.5041      1.00000
    127     -11.4832      1.00000
    128     -11.4502      1.00000
    129     -11.4401      1.00000
    130     -11.4108      1.00000
    131     -11.3861      1.00000
    132     -11.3608      1.00000
    133     -11.3226      1.00000
    134     -11.3088      1.00000
    135     -11.2715      1.00000
    136     -11.2247      1.00000
    137     -11.1683      1.00000
    138     -11.0965      1.00000
    139     -10.9015      1.00000
    140     -10.8296      1.00000
    141     -10.4770      1.00000
    142     -10.4361      1.00000
    143     -10.3653      1.00000
    144     -10.2213      1.00000
    145     -10.0967      1.00000
    146     -10.0672      1.00000
    147      -9.9924      1.00000
    148      -9.9885      1.00000
    149      -9.9325      1.00000
    150      -9.8260      1.00000
    151      -9.8150      1.00000
    152      -9.7860      1.00000
    153      -9.7377      1.00000
    154      -9.7059      1.00000
    155      -9.6759      1.00000
    156      -9.6142      1.00000
    157      -9.5538      1.00000
    158      -9.5231      1.00000
    159      -9.5058      1.00000
    160      -9.4612      1.00000
    161      -9.4041      1.00000
    162      -9.3690      1.00000
    163      -9.3551      1.00000
    164      -9.3132      1.00000
    165      -9.2862      1.00000
    166      -9.2605      1.00000
    167      -9.2400      1.00000
    168      -9.2014      1.00000
    169      -9.1921      1.00000
    170      -9.1653      1.00000
    171      -9.1009      1.00000
    172      -9.0791      1.00000
    173      -9.0305      1.00000
    174      -9.0111      1.00000
    175      -8.9893      1.00000
    176      -8.9437      1.00000
    177      -8.9009      1.00000
    178      -8.8568      1.00000
    179      -8.8395      1.00000
    180      -8.7493      1.00000
    181      -8.6508      1.00000
    182      -8.5283      1.00000
    183      -8.4313      1.00000
    184      -8.3914      1.00000
    185      -8.2165      1.00000
    186      -8.0282      1.00000
    187      -7.7978      1.00000
    188      -7.6660      1.00000
    189      -7.5421      1.00000
    190      -7.4392      1.00000
    191      -6.9500      1.00000
    192       0.1410      1.00000
    193       0.1765      1.00000
    194       0.1918      1.00000
    195       0.2095      1.00000
    196       0.2574      1.00000
    197       0.2623      1.00000
    198       0.8061      1.00000
    199       0.9023      1.00000
    200       0.9128      1.00000
    201       0.9648      1.00000
    202       0.9966      1.00000
    203       1.0117      1.00000
    204       1.0281      1.00000
    205       1.0398      1.00000
    206       1.0845      1.00000
    207       1.0925      1.00000
    208       1.1213      1.00000
    209       1.1583      1.00000
    210       1.1635      1.00000
    211       1.1840      1.00000
    212       1.1869      1.00000
    213       1.1950      1.00000
    214       1.2141      1.00000
    215       1.2500      1.00000
    216       1.2746      1.00000
    217       1.3058      1.00000
    218       1.3134      1.00000
    219       1.3230      1.00000
    220       1.3542      1.00000
    221       1.3789      1.00000
    222       1.4146      1.00000
    223       1.4326      1.00000
    224       1.4382      1.00000
    225       1.4649      1.00000
    226       1.4764      1.00000
    227       1.4851      1.00000
    228       1.5027      1.00000
    229       1.5139      1.00000
    230       1.5298      1.00000
    231       1.5381      1.00000
    232       1.5444      1.00000
    233       1.5725      1.00000
    234       1.5895      1.00000
    235       1.6049      1.00000
    236       1.6173      1.00000
    237       1.6374      1.00000
    238       1.6466      1.00000
    239       1.6888      1.00000
    240       1.7049      1.00000
    241       1.7290      1.00000
    242       1.7388      1.00000
    243       1.7524      1.00000
    244       1.7840      1.00000
    245       1.8009      1.00000
    246       1.8153      1.00000
    247       1.8495      1.00000
    248       1.8743      1.00000
    249       1.8934      1.00000
    250       1.9099      1.00000
    251       1.9368      1.00000
    252       1.9503      1.00000
    253       1.9788      1.00000
    254       1.9944      1.00000
    255       1.9995      1.00000
    256       2.0407      1.00000
    257       2.0873      1.00000
    258       2.1071      1.00000
    259       2.1425      1.00000
    260       2.1483      1.00000
    261       2.1891      1.00000
    262       2.2668      1.00000
    263       2.3209      1.00000
    264       2.3487      1.00000
    265       2.3749      1.00000
    266       2.3947      1.00000
    267       2.4693      1.00000
    268       2.4818      1.00000
    269       2.4931      1.00000
    270       2.5179      1.00000
    271       2.5472      1.00000
    272       2.5656      1.00000
    273       2.5797      1.00000
    274       2.5901      1.00000
    275       2.6095      1.00000
    276       2.6718      1.00000
    277       2.6879      1.00000
    278       2.7819      1.00000
    279       2.7959      1.00000
    280       2.8226      1.00000
    281       2.8541      1.00000
    282       2.9028      1.00000
    283       2.9171      1.00000
    284       2.9312      1.00000
    285       2.9444      1.00000
    286       2.9845      1.00000
    287       2.9955      1.00000
    288       3.0176      1.00000
    289       3.0463      1.00000
    290       3.0566      1.00000
    291       3.0695      1.00000
    292       3.0796      1.00000
    293       3.1083      1.00000
    294       3.1087      1.00000
    295       3.1364      1.00000
    296       3.1540      1.00000
    297       3.1612      1.00000
    298       3.1857      1.00000
    299       3.2060      1.00000
    300       3.2169      1.00000
    301       3.2329      1.00000
    302       3.2555      1.00000
    303       3.2626      1.00000
    304       3.3009      1.00000
    305       3.3290      1.00000
    306       3.3344      1.00000
    307       3.3554      1.00000
    308       3.3729      1.00000
    309       3.3922      1.00000
    310       3.4095      1.00000
    311       3.4412      1.00000
    312       3.4498      1.00000
    313       3.4619      1.00000
    314       3.4746      1.00000
    315       3.4897      1.00000
    316       3.4947      1.00000
    317       3.5212      1.00000
    318       3.5417      1.00000
    319       3.5493      1.00000
    320       3.5730      1.00000
    321       3.5801      1.00000
    322       3.6129      1.00000
    323       3.6305      1.00000
    324       3.6446      1.00000
    325       3.6764      1.00000
    326       3.6861      1.00000
    327       3.7148      1.00000
    328       3.7405      1.00000
    329       3.7475      1.00000
    330       3.7588      1.00000
    331       3.7737      1.00000
    332       3.7824      1.00000
    333       3.7984      1.00000
    334       3.8069      1.00000
    335       3.8301      1.00000
    336       3.8582      1.00000
    337       3.8753      1.00000
    338       3.8917      1.00000
    339       3.9210      1.00000
    340       3.9505      1.00000
    341       3.9750      1.00000
    342       3.9873      1.00000
    343       4.0098      1.00000
    344       4.0251      1.00000
    345       4.0337      1.00000
    346       4.0532      1.00000
    347       4.0899      1.00000
    348       4.0985      1.00000
    349       4.1310      1.00000
    350       4.1583      1.00000
    351       4.1701      1.00000
    352       4.1995      1.00000
    353       4.2367      1.00000
    354       4.2626      1.00000
    355       4.2767      1.00000
    356       4.3304      1.00000
    357       4.3490      1.00000
    358       4.3627      1.00000
    359       4.3864      1.00000
    360       4.3981      1.00000
    361       4.4371      1.00000
    362       4.4588      1.00000
    363       4.4954      1.00000
    364       4.5123      1.00000
    365       4.5575      1.00000
    366       4.5744      1.00000
    367       4.6166      1.00000
    368       4.6210      1.00000
    369       4.6770      1.00000
    370       4.7054      1.00000
    371       4.7312      1.00000
    372       4.7438      1.00000
    373       4.7743      1.00000
    374       4.7865      1.00000
    375       4.8310      1.00000
    376       4.8530      1.00000
    377       4.8667      1.00000
    378       4.9028      1.00000
    379       4.9906      1.00000
    380       5.0368      1.00000
    381       8.3623      0.78185
    382       8.4191      0.20347
    383       8.4685      0.01304
    384       8.4967      0.00125
    385       8.5136      0.00023
    386       8.5183      0.00014
    387       8.5403      0.00001
    388       8.5728      0.00000
    389       8.5870      0.00000
    390       8.6078      0.00000
    391       8.6241      0.00000
    392       8.6347      0.00000
    393       8.6487      0.00000
    394       8.6609      0.00000
    395       8.6727      0.00000
    396       8.6757      0.00000
    397       8.6823      0.00000
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    401       8.7070      0.00000
    402       8.7282      0.00000
    403       8.7431      0.00000
    404       8.7463      0.00000
    405       8.7494      0.00000
    406       8.7613      0.00000
    407       8.7700      0.00000
    408       8.7795      0.00000
    409       8.7921      0.00000
    410       8.7994      0.00000
    411       8.8059      0.00000
    412       8.8174      0.00000
    413       8.8354      0.00000
    414       8.8432      0.00000
    415       8.8480      0.00000
    416       8.8518      0.00000
    417       8.8652      0.00000
    418       8.8689      0.00000
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    420       8.8859      0.00000
    421       8.8893      0.00000
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    423       8.8997      0.00000
    424       8.9100      0.00000
    425       8.9233      0.00000
    426       8.9279      0.00000
    427       8.9395      0.00000
    428       8.9453      0.00000
    429       8.9516      0.00000
    430       8.9618      0.00000
    431       8.9743      0.00000
    432       8.9770      0.00000
    433       8.9866      0.00000
    434       8.9936      0.00000
    435       8.9995      0.00000
    436       9.0047      0.00000
    437       9.0065      0.00000
    438       9.0222      0.00000
    439       9.0261      0.00000
    440       9.0344      0.00000
    441       9.0368      0.00000
    442       9.0392      0.00000
    443       9.0459      0.00000
    444       9.0543      0.00000
    445       9.0608      0.00000
    446       9.0744      0.00000
    447       9.0825      0.00000
    448       9.0895      0.00000
    449       9.0978      0.00000
    450       9.1105      0.00000
    451       9.1213      0.00000
    452       9.1341      0.00000
    453       9.1352      0.00000
    454       9.1442      0.00000
    455       9.1624      0.00000
    456       9.1791      0.00000
    457       9.2041      0.00000
    458       9.3478      0.00000
    459       9.5149      0.00000
    460       9.5290      0.00000
    461       9.5831      0.00000
    462       9.6235      0.00000
    463       9.7237      0.00000
    464       9.9265      0.00000
 Fermi energy:         8.4330434190

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.9130      1.00000
      2     -30.6730      1.00000
      3     -30.5604      1.00000
      4     -30.5442      1.00000
      5     -30.5105      1.00000
      6     -30.4636      1.00000
      7     -30.4382      1.00000
      8     -30.3871      1.00000
      9     -30.3542      1.00000
     10     -30.3472      1.00000
     11     -30.3051      1.00000
     12     -30.2947      1.00000
     13     -30.2518      1.00000
     14     -30.2364      1.00000
     15     -30.2190      1.00000
     16     -30.2063      1.00000
     17     -30.1861      1.00000
     18     -30.1758      1.00000
     19     -30.1654      1.00000
     20     -30.1208      1.00000
     21     -30.0792      1.00000
     22     -30.0597      1.00000
     23     -30.0385      1.00000
     24     -29.9986      1.00000
     25     -29.9920      1.00000
     26     -29.9649      1.00000
     27     -29.9596      1.00000
     28     -29.9395      1.00000
     29     -29.8860      1.00000
     30     -29.8511      1.00000
     31     -28.5239      1.00000
     32     -26.6738      1.00000
     33     -16.5613      1.00000
     34     -16.3287      1.00000
     35     -16.2433      1.00000
     36     -16.1698      1.00000
     37     -15.9980      1.00000
     38     -15.9528      1.00000
     39     -15.9489      1.00000
     40     -15.8671      1.00000
     41     -15.7955      1.00000
     42     -15.6928      1.00000
     43     -15.6610      1.00000
     44     -15.6102      1.00000
     45     -15.5814      1.00000
     46     -15.5739      1.00000
     47     -15.5418      1.00000
     48     -15.4905      1.00000
     49     -15.4424      1.00000
     50     -15.4021      1.00000
     51     -15.3862      1.00000
     52     -15.3487      1.00000
     53     -15.3413      1.00000
     54     -15.3243      1.00000
     55     -15.2933      1.00000
     56     -15.2411      1.00000
     57     -15.2355      1.00000
     58     -15.2032      1.00000
     59     -15.1685      1.00000
     60     -15.1600      1.00000
     61     -15.0955      1.00000
     62     -15.0641      1.00000
     63     -15.0414      1.00000
     64     -15.0391      1.00000
     65     -14.9673      1.00000
     66     -14.9255      1.00000
     67     -14.8826      1.00000
     68     -14.8403      1.00000
     69     -14.7259      1.00000
     70     -14.6331      1.00000
     71     -14.5986      1.00000
     72     -14.5834      1.00000
     73     -14.5118      1.00000
     74     -14.4707      1.00000
     75     -14.4237      1.00000
     76     -14.4171      1.00000
     77     -14.3602      1.00000
     78     -14.2505      1.00000
     79     -14.2323      1.00000
     80     -14.1440      1.00000
     81     -14.0062      1.00000
     82     -13.4606      1.00000
     83     -13.4144      1.00000
     84     -13.3381      1.00000
     85     -13.2915      1.00000
     86     -13.2851      1.00000
     87     -13.2717      1.00000
     88     -13.1791      1.00000
     89     -13.1119      1.00000
     90     -13.0989      1.00000
     91     -13.0728      1.00000
     92     -13.0239      1.00000
     93     -12.9438      1.00000
     94     -12.8772      1.00000
     95     -12.6503      1.00000
     96     -12.2047      1.00000
     97     -12.1502      1.00000
     98     -12.1107      1.00000
     99     -12.0655      1.00000
    100     -12.0578      1.00000
    101     -12.0153      1.00000
    102     -11.9614      1.00000
    103     -11.9270      1.00000
    104     -11.9123      1.00000
    105     -11.8801      1.00000
    106     -11.8589      1.00000
    107     -11.8474      1.00000
    108     -11.7907      1.00000
    109     -11.7755      1.00000
    110     -11.7707      1.00000
    111     -11.7551      1.00000
    112     -11.7325      1.00000
    113     -11.7263      1.00000
    114     -11.7007      1.00000
    115     -11.6759      1.00000
    116     -11.6359      1.00000
    117     -11.6286      1.00000
    118     -11.6223      1.00000
    119     -11.5849      1.00000
    120     -11.5737      1.00000
    121     -11.5642      1.00000
    122     -11.5514      1.00000
    123     -11.5279      1.00000
    124     -11.5239      1.00000
    125     -11.5107      1.00000
    126     -11.5033      1.00000
    127     -11.4824      1.00000
    128     -11.4491      1.00000
    129     -11.4395      1.00000
    130     -11.4108      1.00000
    131     -11.3858      1.00000
    132     -11.3604      1.00000
    133     -11.3213      1.00000
    134     -11.3075      1.00000
    135     -11.2709      1.00000
    136     -11.2241      1.00000
    137     -11.1675      1.00000
    138     -11.0966      1.00000
    139     -10.9116      1.00000
    140     -10.8213      1.00000
    141     -10.4752      1.00000
    142     -10.4339      1.00000
    143     -10.3721      1.00000
    144     -10.2188      1.00000
    145     -10.0967      1.00000
    146     -10.0684      1.00000
    147      -9.9926      1.00000
    148      -9.9865      1.00000
    149      -9.9305      1.00000
    150      -9.8251      1.00000
    151      -9.8152      1.00000
    152      -9.7865      1.00000
    153      -9.7372      1.00000
    154      -9.7067      1.00000
    155      -9.6750      1.00000
    156      -9.6139      1.00000
    157      -9.5540      1.00000
    158      -9.5219      1.00000
    159      -9.5055      1.00000
    160      -9.4599      1.00000
    161      -9.4044      1.00000
    162      -9.3695      1.00000
    163      -9.3553      1.00000
    164      -9.3127      1.00000
    165      -9.2882      1.00000
    166      -9.2597      1.00000
    167      -9.2405      1.00000
    168      -9.2006      1.00000
    169      -9.1920      1.00000
    170      -9.1647      1.00000
    171      -9.1002      1.00000
    172      -9.0775      1.00000
    173      -9.0303      1.00000
    174      -9.0107      1.00000
    175      -8.9848      1.00000
    176      -8.9443      1.00000
    177      -8.9049      1.00000
    178      -8.8564      1.00000
    179      -8.8432      1.00000
    180      -8.7507      1.00000
    181      -8.6509      1.00000
    182      -8.5272      1.00000
    183      -8.4326      1.00000
    184      -8.3918      1.00000
    185      -8.2205      1.00000
    186      -8.0770      1.00000
    187      -7.7904      1.00000
    188      -7.6673      1.00000
    189      -7.5433      1.00000
    190      -7.4539      1.00000
    191      -6.9212      1.00000
    192       0.1412      1.00000
    193       0.1780      1.00000
    194       0.1929      1.00000
    195       0.2075      1.00000
    196       0.2561      1.00000
    197       0.2620      1.00000
    198       0.8080      1.00000
    199       0.9023      1.00000
    200       0.9097      1.00000
    201       0.9628      1.00000
    202       0.9960      1.00000
    203       1.0122      1.00000
    204       1.0285      1.00000
    205       1.0392      1.00000
    206       1.0850      1.00000
    207       1.0937      1.00000
    208       1.1218      1.00000
    209       1.1573      1.00000
    210       1.1649      1.00000
    211       1.1835      1.00000
    212       1.1870      1.00000
    213       1.1954      1.00000
    214       1.2148      1.00000
    215       1.2499      1.00000
    216       1.2759      1.00000
    217       1.3064      1.00000
    218       1.3128      1.00000
    219       1.3221      1.00000
    220       1.3531      1.00000
    221       1.3783      1.00000
    222       1.4137      1.00000
    223       1.4326      1.00000
    224       1.4377      1.00000
    225       1.4648      1.00000
    226       1.4767      1.00000
    227       1.4848      1.00000
    228       1.5017      1.00000
    229       1.5143      1.00000
    230       1.5294      1.00000
    231       1.5368      1.00000
    232       1.5439      1.00000
    233       1.5720      1.00000
    234       1.5886      1.00000
    235       1.6050      1.00000
    236       1.6160      1.00000
    237       1.6358      1.00000
    238       1.6467      1.00000
    239       1.6884      1.00000
    240       1.7041      1.00000
    241       1.7299      1.00000
    242       1.7383      1.00000
    243       1.7526      1.00000
    244       1.7835      1.00000
    245       1.7996      1.00000
    246       1.8146      1.00000
    247       1.8482      1.00000
    248       1.8741      1.00000
    249       1.8932      1.00000
    250       1.9097      1.00000
    251       1.9369      1.00000
    252       1.9507      1.00000
    253       1.9776      1.00000
    254       1.9931      1.00000
    255       1.9995      1.00000
    256       2.0408      1.00000
    257       2.0870      1.00000
    258       2.1073      1.00000
    259       2.1420      1.00000
    260       2.1481      1.00000
    261       2.1890      1.00000
    262       2.2669      1.00000
    263       2.3192      1.00000
    264       2.3489      1.00000
    265       2.3750      1.00000
    266       2.3952      1.00000
    267       2.4691      1.00000
    268       2.4814      1.00000
    269       2.4946      1.00000
    270       2.5170      1.00000
    271       2.5479      1.00000
    272       2.5661      1.00000
    273       2.5791      1.00000
    274       2.5909      1.00000
    275       2.6102      1.00000
    276       2.6724      1.00000
    277       2.6880      1.00000
    278       2.7824      1.00000
    279       2.7953      1.00000
    280       2.8212      1.00000
    281       2.8530      1.00000
    282       2.9023      1.00000
    283       2.9165      1.00000
    284       2.9310      1.00000
    285       2.9442      1.00000
    286       2.9866      1.00000
    287       2.9950      1.00000
    288       3.0174      1.00000
    289       3.0463      1.00000
    290       3.0559      1.00000
    291       3.0694      1.00000
    292       3.0771      1.00000
    293       3.1086      1.00000
    294       3.1092      1.00000
    295       3.1362      1.00000
    296       3.1548      1.00000
    297       3.1611      1.00000
    298       3.1850      1.00000
    299       3.2068      1.00000
    300       3.2176      1.00000
    301       3.2330      1.00000
    302       3.2555      1.00000
    303       3.2630      1.00000
    304       3.3016      1.00000
    305       3.3298      1.00000
    306       3.3362      1.00000
    307       3.3537      1.00000
    308       3.3726      1.00000
    309       3.3923      1.00000
    310       3.4085      1.00000
    311       3.4420      1.00000
    312       3.4494      1.00000
    313       3.4615      1.00000
    314       3.4749      1.00000
    315       3.4895      1.00000
    316       3.4953      1.00000
    317       3.5221      1.00000
    318       3.5416      1.00000
    319       3.5488      1.00000
    320       3.5743      1.00000
    321       3.5810      1.00000
    322       3.6140      1.00000
    323       3.6299      1.00000
    324       3.6449      1.00000
    325       3.6768      1.00000
    326       3.6849      1.00000
    327       3.7138      1.00000
    328       3.7398      1.00000
    329       3.7464      1.00000
    330       3.7570      1.00000
    331       3.7723      1.00000
    332       3.7816      1.00000
    333       3.7960      1.00000
    334       3.8067      1.00000
    335       3.8302      1.00000
    336       3.8589      1.00000
    337       3.8740      1.00000
    338       3.8911      1.00000
    339       3.9196      1.00000
    340       3.9501      1.00000
    341       3.9742      1.00000
    342       3.9868      1.00000
    343       4.0080      1.00000
    344       4.0233      1.00000
    345       4.0323      1.00000
    346       4.0519      1.00000
    347       4.0907      1.00000
    348       4.0959      1.00000
    349       4.1295      1.00000
    350       4.1561      1.00000
    351       4.1659      1.00000
    352       4.1963      1.00000
    353       4.2381      1.00000
    354       4.2609      1.00000
    355       4.2731      1.00000
    356       4.3302      1.00000
    357       4.3442      1.00000
    358       4.3599      1.00000
    359       4.3823      1.00000
    360       4.3976      1.00000
    361       4.4348      1.00000
    362       4.4581      1.00000
    363       4.4924      1.00000
    364       4.5099      1.00000
    365       4.5472      1.00000
    366       4.5744      1.00000
    367       4.6034      1.00000
    368       4.6178      1.00000
    369       4.6763      1.00000
    370       4.7063      1.00000
    371       4.7299      1.00000
    372       4.7446      1.00000
    373       4.7715      1.00000
    374       4.7849      1.00000
    375       4.8333      1.00000
    376       4.8463      1.00000
    377       4.8666      1.00000
    378       4.8906      1.00000
    379       4.9914      1.00000
    380       5.0344      1.00000
    381       8.4048      0.78783
    382       8.4799      0.09251
    383       8.4843      0.07374
    384       8.4962      0.03697
    385       8.5204      0.00673
    386       8.5398      0.00127
    387       8.5432      0.00091
    388       8.5748      0.00003
    389       8.5816      0.00001
    390       8.6114      0.00000
    391       8.6227      0.00000
    392       8.6415      0.00000
    393       8.6509      0.00000
    394       8.6608      0.00000
    395       8.6664      0.00000
    396       8.6721      0.00000
    397       8.6827      0.00000
    398       8.6925      0.00000
    399       8.7034      0.00000
    400       8.7094      0.00000
    401       8.7216      0.00000
    402       8.7289      0.00000
    403       8.7393      0.00000
    404       8.7483      0.00000
    405       8.7628      0.00000
    406       8.7669      0.00000
    407       8.7737      0.00000
    408       8.7894      0.00000
    409       8.7965      0.00000
    410       8.8004      0.00000
    411       8.8093      0.00000
    412       8.8139      0.00000
    413       8.8207      0.00000
    414       8.8285      0.00000
    415       8.8381      0.00000
    416       8.8437      0.00000
    417       8.8551      0.00000
    418       8.8641      0.00000
    419       8.8694      0.00000
    420       8.8770      0.00000
    421       8.8800      0.00000
    422       8.8863      0.00000
    423       8.8911      0.00000
    424       8.8966      0.00000
    425       8.9019      0.00000
    426       8.9203      0.00000
    427       8.9217      0.00000
    428       8.9304      0.00000
    429       8.9450      0.00000
    430       8.9571      0.00000
    431       8.9708      0.00000
    432       8.9772      0.00000
    433       8.9909      0.00000
    434       8.9950      0.00000
    435       9.0030      0.00000
    436       9.0052      0.00000
    437       9.0182      0.00000
    438       9.0220      0.00000
    439       9.0240      0.00000
    440       9.0342      0.00000
    441       9.0423      0.00000
    442       9.0516      0.00000
    443       9.0549      0.00000
    444       9.0652      0.00000
    445       9.0662      0.00000
    446       9.0781      0.00000
    447       9.0863      0.00000
    448       9.0876      0.00000
    449       9.1008      0.00000
    450       9.1152      0.00000
    451       9.1251      0.00000
    452       9.1395      0.00000
    453       9.1562      0.00000
    454       9.1685      0.00000
    455       9.1793      0.00000
    456       9.1976      0.00000
    457       9.2211      0.00000
    458       9.3429      0.00000
    459       9.3893      0.00000
    460       9.4496      0.00000
    461       9.5117      0.00000
    462       9.6308      0.00000
    463       9.6871      0.00000
    464      10.0324      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.731 -16.305   0.003   0.012   0.027   0.002  -0.005  -0.023
-16.305   8.056  -0.003  -0.007  -0.012   0.001   0.004   0.010
  0.003  -0.003  10.564  -0.006  -0.002  -5.307   0.007   0.003
  0.012  -0.007  -0.006  10.564   0.006   0.007  -5.306  -0.004
  0.027  -0.012  -0.002   0.006  10.562   0.003  -0.004  -5.306
  0.002   0.001  -5.307   0.007   0.003  14.046  -0.006  -0.003
 -0.005   0.004   0.007  -5.306  -0.004  -0.006  14.044   0.004
 -0.023   0.010   0.003  -0.004  -5.306  -0.003   0.004  14.046
 -0.001   0.000   0.007  -0.000   0.002  -0.005  -0.000   0.000
 -0.004   0.001   0.004   0.002  -0.000  -0.001   0.001  -0.000
  0.000  -0.000  -0.000   0.004  -0.004  -0.001  -0.001   0.003
  0.003  -0.001  -0.000   0.007   0.004  -0.000  -0.005  -0.001
 -0.001   0.000  -0.001  -0.000   0.007  -0.001  -0.000  -0.006
  0.003  -0.001  -0.014   0.000  -0.003   0.011  -0.000  -0.001
  0.008  -0.003  -0.008  -0.003   0.000   0.002  -0.001  -0.000
 -0.000   0.000   0.001  -0.007   0.009   0.001   0.002  -0.007
 -0.007   0.003   0.000  -0.014  -0.008  -0.000   0.011   0.002
  0.001  -0.001   0.001   0.000  -0.015   0.002   0.000   0.011
 -0.002   0.001   0.013  -0.000  -0.003  -0.004   0.000   0.000
 -0.006   0.003  -0.001  -0.001  -0.002   0.002   0.000  -0.001
 -0.002   0.001   0.008  -0.000   0.000  -0.002  -0.002   0.000
  0.000   0.000   0.002  -0.017   0.001   0.001   0.005  -0.002
  0.003  -0.001   0.000  -0.003   0.007   0.000   0.003  -0.001
  0.001  -0.000   0.001   0.002  -0.003   0.001  -0.001   0.003
 -0.004   0.002  -0.001  -0.001  -0.010   0.000   0.000   0.002
 -0.002   0.001   0.013  -0.000  -0.003  -0.004   0.000   0.000
 -0.006   0.003  -0.001  -0.001  -0.002   0.002   0.000  -0.001
 -0.002   0.001   0.007  -0.000   0.000  -0.002  -0.002   0.000
  0.000   0.000   0.002  -0.016   0.001   0.001   0.004  -0.002
  0.003  -0.001   0.000  -0.003   0.007   0.000   0.003  -0.001
  0.001  -0.000   0.001   0.002  -0.003   0.001  -0.001   0.002
 -0.004   0.002  -0.001  -0.001  -0.010   0.000   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.732 -16.306   0.003   0.012   0.027   0.002  -0.005  -0.023
-16.306   8.057  -0.003  -0.007  -0.012   0.001   0.004   0.010
  0.003  -0.003  10.566  -0.006  -0.002  -5.308   0.007   0.003
  0.012  -0.007  -0.006  10.564   0.006   0.007  -5.306  -0.005
  0.027  -0.012  -0.002   0.006  10.562   0.003  -0.005  -5.307
  0.002   0.001  -5.308   0.007   0.003  14.046  -0.006  -0.003
 -0.005   0.004   0.007  -5.306  -0.005  -0.006  14.045   0.004
 -0.023   0.010   0.003  -0.005  -5.307  -0.003   0.004  14.046
 -0.001   0.000   0.007  -0.000   0.002  -0.005  -0.000   0.000
 -0.004   0.001   0.004   0.002  -0.000  -0.001   0.001  -0.000
  0.000  -0.000  -0.000   0.004  -0.004  -0.000  -0.001   0.003
  0.004  -0.001  -0.000   0.007   0.004  -0.000  -0.005  -0.001
 -0.001   0.000  -0.001  -0.000   0.007  -0.001  -0.000  -0.006
  0.003  -0.001  -0.014   0.000  -0.003   0.011  -0.000  -0.001
  0.008  -0.003  -0.008  -0.003   0.000   0.002  -0.001  -0.000
  0.000   0.000   0.001  -0.007   0.009   0.001   0.002  -0.007
 -0.007   0.003   0.000  -0.014  -0.007  -0.000   0.011   0.002
  0.001  -0.001   0.001   0.000  -0.015   0.002   0.000   0.011
 -0.002   0.001   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.006   0.003  -0.001  -0.001  -0.001   0.002   0.000  -0.001
 -0.002   0.001   0.008  -0.000   0.000  -0.002  -0.002   0.000
  0.000  -0.000   0.001  -0.016   0.001   0.001   0.005  -0.002
  0.003  -0.001   0.000  -0.003   0.007   0.000   0.003  -0.002
  0.001  -0.000   0.001   0.002  -0.003   0.001  -0.001   0.003
 -0.004   0.002  -0.001  -0.001  -0.010   0.001   0.000   0.002
 -0.002   0.001   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.006   0.003  -0.001  -0.001  -0.001   0.002   0.000  -0.001
 -0.002   0.001   0.007  -0.000   0.000  -0.002  -0.002   0.000
  0.000  -0.000   0.001  -0.016   0.001   0.001   0.004  -0.002
  0.003  -0.001   0.000  -0.003   0.007   0.000   0.003  -0.001
  0.001  -0.000   0.001   0.001  -0.003   0.001  -0.001   0.003
 -0.004   0.002  -0.001  -0.001  -0.010   0.001   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.903  -0.303  -0.000   0.001   0.003   0.000   0.000   0.000   0.001   0.001   0.001   0.000  -0.000  -0.001  -0.001   0.000
 -0.303   0.959   0.001   0.009   0.031   0.002  -0.001  -0.013  -0.009  -0.053  -0.004   0.050  -0.007  -0.000  -0.010  -0.001
 -0.000   0.001   2.061  -0.001   0.000  -0.082   0.002   0.000   0.020   0.001  -0.008  -0.019  -0.013   0.001  -0.001  -0.000
  0.001   0.009  -0.001   2.059   0.001   0.002  -0.081  -0.001  -0.018  -0.003   0.012   0.022   0.001  -0.001  -0.000   0.001
  0.003   0.031   0.000   0.001   2.061   0.000  -0.001  -0.082  -0.007  -0.018   0.003   0.003  -0.003  -0.001  -0.000   0.000
  0.000   0.002  -0.082   0.002   0.000   0.019  -0.001  -0.000  -0.013   0.001   0.003   0.012   0.004  -0.003   0.000   0.000
  0.000  -0.001   0.002  -0.081  -0.001  -0.001   0.019   0.001   0.011   0.005  -0.002  -0.014  -0.000   0.002   0.001  -0.000
  0.000  -0.013   0.000  -0.001  -0.082  -0.000   0.001   0.019   0.006   0.011  -0.000   0.000  -0.000   0.001   0.002   0.000
  0.001  -0.009   0.020  -0.018  -0.007  -0.013   0.011   0.006   0.802   0.052   0.002  -0.047  -0.042   0.160   0.012   0.001
  0.001  -0.053   0.001  -0.003  -0.018   0.001   0.005   0.011   0.052   0.802   0.012  -0.005   0.014   0.012   0.160   0.002
  0.001  -0.004  -0.008   0.012   0.003   0.003  -0.002  -0.000   0.002   0.012   0.282  -0.002   0.001   0.000   0.002   0.051
  0.000   0.050  -0.019   0.022   0.003   0.012  -0.014   0.000  -0.047  -0.005  -0.002   0.798   0.005  -0.010  -0.000  -0.000
 -0.000  -0.007  -0.013   0.001  -0.003   0.004  -0.000  -0.000  -0.042   0.014   0.001   0.005   0.289  -0.009   0.003   0.000
 -0.001  -0.000   0.001  -0.001  -0.001  -0.003   0.002   0.001   0.160   0.012   0.000  -0.010  -0.009   0.034   0.003   0.000
 -0.001  -0.010  -0.001  -0.000  -0.000   0.000   0.001   0.002   0.012   0.160   0.002  -0.000   0.003   0.003   0.034   0.000
  0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.000   0.001   0.002   0.051  -0.000   0.000   0.000   0.000   0.009
  0.001   0.011  -0.001   0.001  -0.001   0.002  -0.003   0.000  -0.010  -0.000  -0.000   0.158   0.001  -0.002   0.000  -0.000
 -0.000  -0.001  -0.001  -0.000  -0.001   0.001  -0.000  -0.000  -0.009   0.004   0.000   0.001   0.053  -0.002   0.001   0.000
  0.007  -0.123   0.254   0.001  -0.063  -0.167   0.010   0.032   0.160   0.004  -0.001  -0.151  -0.064   0.034  -0.002   0.001
 -0.002  -0.442   0.030   0.003  -0.028  -0.046  -0.001   0.034  -0.030   0.523  -0.023  -0.244   0.084  -0.010   0.116  -0.003
  0.001  -0.088   0.178  -0.020   0.011  -0.127   0.009  -0.000   0.130   0.039  -0.064  -0.175  -0.013   0.027   0.007  -0.012
 -0.010   0.020   0.034  -0.336  -0.014  -0.031   0.218   0.026   0.259   0.022  -0.028  -0.232  -0.009   0.054   0.008  -0.005
 -0.002   0.173   0.013  -0.006   0.178  -0.002  -0.014  -0.126  -0.093  -0.174   0.141   0.057   0.010  -0.021  -0.036   0.027
  0.002   0.017   0.036   0.001  -0.015  -0.015   0.003  -0.003   0.079  -0.105  -0.002   0.000  -0.020   0.017  -0.023  -0.000
 -0.001  -0.228  -0.022  -0.018  -0.252   0.024   0.018   0.171  -0.037   0.274   0.048  -0.008   0.148  -0.007   0.058   0.009
 -0.008   0.133  -0.320   0.004   0.078   0.190  -0.012  -0.037  -0.173  -0.008   0.002   0.166   0.073  -0.037   0.002  -0.002
 -0.000   0.484  -0.043  -0.000   0.040   0.051  -0.000  -0.038   0.027  -0.564   0.026   0.263  -0.092   0.010  -0.124   0.004
 -0.002   0.096  -0.228   0.024  -0.011   0.145  -0.010   0.000  -0.144  -0.043   0.072   0.192   0.016  -0.030  -0.008   0.013
  0.010  -0.015  -0.048   0.422   0.023   0.036  -0.247  -0.029  -0.286  -0.021   0.032   0.257   0.010  -0.058  -0.008   0.006
  0.003  -0.191  -0.012   0.004  -0.227   0.002   0.015   0.143   0.101   0.191  -0.155  -0.065  -0.009   0.022   0.039  -0.029
 -0.002  -0.020  -0.042   0.000   0.016   0.017  -0.004   0.003  -0.086   0.113   0.002   0.002   0.022  -0.018   0.025   0.000
  0.000   0.252   0.029   0.024   0.318  -0.027  -0.020  -0.193   0.041  -0.301  -0.051   0.012  -0.163   0.007  -0.063  -0.010
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.001   0.003   0.003   0.001   0.002  -0.000  -0.000  -0.001  -0.005  -0.000   0.003   0.002   0.000  -0.001   0.000   0.000
 -0.000  -0.002   0.000   0.002   0.001  -0.000  -0.000   0.000   0.002   0.001  -0.000   0.001   0.001   0.001   0.000  -0.000
  0.000   0.001   0.002   0.002  -0.002  -0.000   0.000   0.000   0.001   0.002  -0.001  -0.003  -0.000   0.000   0.000  -0.000
 -0.001  -0.003  -0.000  -0.000   0.002  -0.000  -0.001  -0.000   0.000   0.003  -0.003   0.000  -0.000   0.000   0.000  -0.001
  0.000  -0.001  -0.002  -0.001   0.000   0.000  -0.000  -0.001   0.001   0.000  -0.002   0.001  -0.004   0.000   0.000  -0.000
  0.001   0.001   0.001   0.000   0.001   0.000  -0.000  -0.000  -0.003  -0.001  -0.003   0.000   0.001  -0.001  -0.000  -0.001
 -0.000   0.003   0.001   0.001   0.000  -0.001  -0.000   0.000   0.000  -0.001  -0.001  -0.001  -0.000   0.000  -0.000  -0.000
 -0.000  -0.004  -0.002  -0.001  -0.003  -0.000   0.000   0.001   0.006  -0.000  -0.003  -0.002  -0.000   0.001  -0.000  -0.000
  0.000   0.002  -0.000  -0.002  -0.001   0.000   0.000  -0.000  -0.002  -0.001   0.000  -0.001  -0.001  -0.001  -0.000   0.000
 -0.000  -0.001  -0.002  -0.001   0.003   0.000  -0.000  -0.000  -0.001  -0.002   0.001   0.003   0.000  -0.000  -0.000  -0.000
  0.001   0.004   0.000  -0.000  -0.002   0.000   0.001   0.000  -0.000  -0.002   0.002  -0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.002   0.001  -0.001  -0.000   0.000   0.001  -0.001  -0.000   0.002  -0.001   0.004  -0.000  -0.000   0.000
 -0.001  -0.001  -0.001   0.000  -0.001  -0.000   0.000   0.000   0.003   0.000   0.003  -0.000  -0.001   0.001   0.000   0.001
  0.000  -0.002  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000   0.001   0.001   0.001   0.001  -0.000   0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -32.96     12.08
 species Ce NT=   1 L=   0     0.990    -0.095
 species Ce NT=   1 L=   1     0.969    -0.000
 species Ce NT=   1 L=   2     0.726    -0.774
 species Ce NT=   1 L=   3     0.976     0.980
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.035   5.849   0.985   0.825   9.694
    2        2.040   5.849   1.063   0.838   9.790
    3        2.039   5.851   1.022   0.831   9.743
    4        2.039   5.847   1.017   0.839   9.743
    5        2.066   5.842   0.924   1.277  10.109
    6        2.034   5.844   0.988   0.818   9.683
    7        2.038   5.852   1.003   0.820   9.713
    8        2.039   5.845   1.022   0.857   9.762
    9        2.104   5.781   0.887   0.595   9.368
   10        2.031   5.840   0.937   0.796   9.604
   11        2.034   5.846   0.963   0.808   9.651
   12        2.045   5.852   1.052   0.855   9.803
   13        2.030   5.842   0.957   0.787   9.616
   14        2.035   5.842   0.960   0.828   9.666
   15        2.035   5.837   0.958   0.811   9.640
   16        2.034   5.839   0.954   0.867   9.694
   17        2.079   5.751   1.195   1.009  10.034
   18        2.036   5.849   0.980   0.805   9.670
   19        2.037   5.842   0.928   0.938   9.745
   20        2.052   5.822   1.008   1.313  10.194
   21        2.052   5.812   1.107   0.876   9.847
   22        2.039   5.850   1.018   0.828   9.736
   23        2.042   5.854   1.028   0.870   9.795
   24        2.029   5.842   0.924   0.810   9.604
   25        2.041   5.848   1.036   0.832   9.758
   26        2.036   5.846   1.011   0.797   9.690
   27        2.034   5.831   0.944   0.846   9.655
   28        2.067   5.815   0.794   0.490   9.165
   29        2.038   5.852   1.004   0.867   9.762
   30        2.034   5.844   0.965   0.846   9.690
   31        2.036   5.851   0.997   0.812   9.696
   32        2.039   5.846   1.011   0.844   9.739
   33        1.583   3.530   0.000   0.000   5.113
   34        1.588   3.525   0.000   0.000   5.113
   35        1.578   3.503   0.000   0.000   5.081
   36        1.579   3.513   0.000   0.000   5.092
   37        1.580   3.527   0.000   0.000   5.107
   38        1.579   3.509   0.000   0.000   5.088
   39        1.578   3.491   0.000   0.000   5.069
   40        1.576   3.483   0.000   0.000   5.059
   41        1.580   3.542   0.000   0.000   5.122
   42        1.583   3.538   0.000   0.000   5.121
   43        1.575   3.502   0.000   0.000   5.077
   44        1.576   3.461   0.000   0.000   5.037
   45        1.580   3.529   0.000   0.000   5.109
   46        1.581   3.526   0.000   0.000   5.107
   47        1.579   3.521   0.000   0.000   5.100
   48        1.580   3.515   0.000   0.000   5.094
   49        1.580   3.511   0.000   0.000   5.091
   50        1.576   3.485   0.000   0.000   5.062
   51        1.583   3.531   0.000   0.000   5.114
   52        1.580   3.498   0.000   0.000   5.078
   53        1.584   3.525   0.000   0.000   5.109
   54        1.584   3.523   0.000   0.000   5.106
   55        1.580   3.522   0.000   0.000   5.102
   56        1.578   3.511   0.000   0.000   5.089
   57        1.580   3.501   0.000   0.000   5.081
   58        1.579   3.528   0.000   0.000   5.107
   59        1.576   3.498   0.000   0.000   5.073
   60        1.574   3.470   0.000   0.000   5.045
   61        1.578   3.510   0.000   0.000   5.088
   62        1.578   3.503   0.000   0.000   5.081
   63        1.580   3.501   0.000   0.000   5.081
   64        1.581   3.527   0.000   0.000   5.108
   65        1.580   3.516   0.000   0.000   5.096
   66        1.579   3.516   0.000   0.000   5.095
   67        1.580   3.496   0.000   0.000   5.077
   68        1.582   3.491   0.000   0.000   5.073
   69        1.577   3.505   0.000   0.000   5.082
   70        1.580   3.509   0.000   0.000   5.089
   71        1.575   3.492   0.000   0.000   5.067
   72        1.578   3.502   0.000   0.000   5.081
   73        1.579   3.507   0.000   0.000   5.086
   74        1.577   3.509   0.000   0.000   5.086
   75        1.580   3.500   0.000   0.000   5.080
   76        1.578   3.506   0.000   0.000   5.084
   77        1.619   3.622   0.000   0.000   5.241
   78        1.580   3.523   0.000   0.000   5.103
   79        1.578   3.479   0.000   0.000   5.058
   80        1.587   3.522   0.000   0.000   5.109
   81        1.584   3.538   0.000   0.000   5.122
   82        1.584   3.538   0.000   0.000   5.122
   83        1.574   3.474   0.000   0.000   5.048
   84        1.581   3.517   0.000   0.000   5.098
   85        1.577   3.501   0.000   0.000   5.078
   86        1.580   3.496   0.000   0.000   5.076
   87        1.582   3.533   0.000   0.000   5.115
   88        1.580   3.524   0.000   0.000   5.104
   89        1.582   3.531   0.000   0.000   5.113
   90        1.583   3.525   0.000   0.000   5.108
   91        1.581   3.544   0.000   0.000   5.125
   92        1.578   3.497   0.000   0.000   5.075
   93        1.579   3.503   0.000   0.000   5.082
   94        1.575   3.494   0.000   0.000   5.069
   95        1.583   3.537   0.000   0.000   5.120
--------------------------------------------------
tot        164.930 408.117  31.645  27.236 631.927



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000   0.000   0.000  -0.003  -0.002
    2       -0.000   0.000   0.000   0.001   0.001
    3        0.000   0.000   0.000  -0.002  -0.001
    4        0.000  -0.000   0.000   0.007   0.007
    5        0.000  -0.001  -0.002  -0.007  -0.009
    6        0.000  -0.000   0.000  -0.008  -0.007
    7       -0.000   0.000   0.000  -0.002  -0.002
    8        0.000  -0.000   0.000   0.002   0.002
    9        0.001  -0.001  -0.005  -0.006  -0.010
   10       -0.000  -0.000   0.000  -0.008  -0.008
   11        0.000   0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000  -0.002  -0.002
   13        0.000   0.000   0.000  -0.002  -0.002
   14       -0.000   0.000   0.001  -0.026  -0.026
   15       -0.000  -0.000   0.000  -0.011  -0.010
   16        0.000  -0.000   0.000  -0.006  -0.006
   17        0.002   0.002   0.003   0.023   0.030
   18       -0.000  -0.000   0.000  -0.006  -0.006
   19       -0.001  -0.000   0.000   0.008   0.007
   20        0.000  -0.000   0.003   0.125   0.128
   21        0.000   0.000   0.000   0.003   0.003
   22       -0.000   0.000  -0.000  -0.008  -0.009
   23        0.000  -0.000   0.000  -0.005  -0.004
   24       -0.000  -0.000   0.000  -0.005  -0.005
   25        0.000  -0.000  -0.000  -0.002  -0.002
   26       -0.000  -0.000   0.000   0.000  -0.000
   27       -0.000  -0.000  -0.000  -0.042  -0.043
   28        0.003  -0.000  -0.002   0.003   0.003
   29       -0.000  -0.000   0.000  -0.013  -0.014
   30        0.000  -0.000   0.001   0.001   0.002
   31       -0.000  -0.000  -0.000  -0.001  -0.001
   32        0.000   0.000  -0.000  -0.002  -0.003
   33        0.000   0.000   0.000   0.000   0.000
   34       -0.000  -0.003   0.000   0.000  -0.003
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39        0.000   0.000   0.000   0.000   0.000
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.001   0.000   0.000  -0.001
   42       -0.000  -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000   0.000
   45        0.000   0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47        0.000   0.001   0.000   0.000   0.001
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000   0.001   0.000   0.000   0.001
   51       -0.000   0.000   0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000   0.000
   53        0.000   0.001   0.000   0.000   0.001
   54       -0.000   0.000   0.000   0.000   0.000
   55       -0.000  -0.000   0.000   0.000  -0.000
   56       -0.000  -0.001   0.000   0.000  -0.001
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59        0.000  -0.000   0.000   0.000  -0.000
   60       -0.000  -0.002   0.000   0.000  -0.002
   61       -0.000  -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000   0.000  -0.000
   63        0.000   0.004   0.000   0.000   0.004
   64        0.000   0.002   0.000   0.000   0.002
   65        0.000  -0.000   0.000   0.000  -0.000
   66        0.000  -0.000   0.000   0.000  -0.000
   67       -0.000  -0.001   0.000   0.000  -0.001
   68       -0.000   0.004   0.000   0.000   0.004
   69        0.000  -0.000   0.000   0.000  -0.000
   70       -0.000  -0.000   0.000   0.000  -0.000
   71        0.000   0.001   0.000   0.000   0.001
   72        0.000   0.003   0.000   0.000   0.003
   73       -0.000  -0.000   0.000   0.000  -0.001
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77       -0.000  -0.004   0.000   0.000  -0.004
   78       -0.000  -0.001   0.000   0.000  -0.001
   79       -0.000  -0.003   0.000   0.000  -0.003
   80       -0.000  -0.002   0.000   0.000  -0.002
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000  -0.000   0.000   0.000  -0.000
   83        0.000  -0.001   0.000   0.000  -0.001
   84       -0.000  -0.000   0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000   0.000
   86       -0.000   0.001   0.000   0.000   0.001
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.001   0.000   0.000   0.001
   90        0.000   0.000   0.000   0.000   0.000
   91        0.000   0.000   0.000   0.000   0.000
   92       -0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot          0.005  -0.004   0.001   0.006   0.007

    CHARGE:  cpu time      0.0784: real time      0.0784
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     58.1428: real time     58.1770
    FORNL :  cpu time      0.6443: real time      0.6443
    STRESS:  cpu time      1.9473: real time      1.9489
    FORCOR:  cpu time      0.2770: real time      0.2770
    FORHAR:  cpu time      0.0244: real time      0.0244
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18182.51161-18201.42453-18070.85289  -227.65665  -420.75606   226.60996
  Hartree  3798.19693  3777.78454  3830.10474  -145.76246  -194.20579   107.06381
  E(xc)   -2773.99193 -2774.02539 -2774.27255    -0.40500    -0.70577     0.45136
  Local   -1837.50740 -1800.28965 -1983.09663   367.51162   611.35396  -328.91632
  n-local   714.83830   715.32456   717.63452     6.30087     7.73158    -3.79472
  augment  -561.65970  -560.42025  -556.03441     0.55223     0.26971    -0.97069
  Kinetic 15535.96539 15537.99546 15534.41338    -7.67178   -12.07893     2.93709
  Fock     -973.73074  -973.82198  -975.22935     3.70892     5.64874    -2.42650
  -------------------------------------------------------------------------------------
  Total      79.77133    81.29486    82.83891    -3.42225    -2.74256     0.95399
  in kB     103.41729   105.39241   107.39416    -4.43668    -3.55552     1.23677
  external pressure =      105.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.232E+02 -.243E+02 -.267E+02   0.202E+02 0.235E+02 0.204E+02   0.966E+00 -.107E+00 0.894E-01   0.296E+01 -.298E+00 0.505E+01
   0.138E+02 0.381E+02 -.273E+02   -.941E+01 -.381E+02 0.230E+02   0.220E+00 -.124E+01 -.357E+00   -.443E+01 0.713E-01 0.443E+01
   0.761E+01 -.636E+00 0.204E+02   -.203E+01 -.238E+00 -.199E+02   0.400E+00 -.139E+01 -.266E+00   -.530E+01 0.148E+01 -.591E+00
   0.317E+02 0.226E+02 -.602E+02   -.301E+02 -.175E+02 0.581E+02   -.905E+00 -.139E+01 0.131E+01   -.283E+01 -.446E+01 0.189E+01
   -.344E+02 -.111E+03 -.872E+02   0.304E+02 0.109E+03 0.815E+02   0.153E+00 -.327E+00 -.112E+01   0.422E+01 0.228E+01 0.706E+01
   0.112E+03 -.168E+02 -.114E+03   -.114E+03 0.153E+02 0.109E+03   0.526E+00 0.191E+01 -.123E+01   0.106E+01 0.913E+00 0.647E+01
   0.353E+02 -.641E+01 -.100E+02   -.340E+02 0.711E+01 0.875E+01   -.260E+00 0.747E+00 -.495E+00   -.106E+01 -.330E+00 0.157E+01
   -.381E+02 -.638E+02 0.268E+02   0.329E+02 0.694E+02 -.264E+02   0.507E+00 0.140E+01 -.218E+01   0.478E+01 -.730E+01 0.230E+01
   0.168E+03 -.243E+03 -.193E+03   -.169E+03 0.238E+03 0.190E+03   -.871E+00 0.198E+01 0.278E+01   0.290E+01 0.234E+01 0.453E+00
   0.513E+02 0.438E+02 -.107E+02   -.499E+02 -.417E+02 0.128E+02   0.102E+01 -.535E+00 -.176E+01   -.305E+01 -.903E+00 -.166E-01
   0.432E+02 -.659E+02 0.206E+02   -.424E+02 0.702E+02 -.158E+02   -.234E+00 0.231E+00 0.438E+00   -.829E+00 -.420E+01 -.457E+01
   0.759E+02 -.511E+02 -.149E+02   -.713E+02 0.508E+02 0.185E+02   0.295E-01 -.757E+00 0.190E+01   -.530E+01 0.110E+01 -.438E+01
   0.170E+02 -.178E+02 -.346E+02   -.152E+02 0.188E+02 0.336E+02   0.210E+00 0.361E-01 0.125E+01   -.213E+01 -.166E+01 0.512E+00
   -.108E+03 -.325E+02 -.690E+02   0.107E+03 0.272E+02 0.631E+02   0.175E+01 0.156E+01 0.841E+00   -.602E+00 0.399E+01 0.479E+01
   0.381E+02 0.124E+03 -.944E+02   -.360E+02 -.121E+03 0.888E+02   -.219E+01 -.120E+01 0.122E+01   0.758E+00 -.260E+01 0.438E+01
   -.740E+02 -.601E+02 -.400E+02   0.775E+02 0.562E+02 0.402E+02   -.102E+01 -.473E+00 0.423E+00   -.246E+01 0.473E+01 -.443E+00
   -.340E+03 0.242E+03 -.200E+03   0.331E+03 -.243E+03 0.190E+03   0.206E+01 -.188E+01 0.166E+01   0.583E+01 0.481E+01 0.560E+01
   0.935E+02 0.118E+03 0.213E+01   -.890E+02 -.117E+03 -.476E+01   -.860E-01 0.445E+00 0.308E+00   -.498E+01 -.219E+01 0.264E+01
   -.587E+01 0.710E+01 0.254E+02   0.606E+01 0.121E+01 -.230E+02   -.279E+00 0.251E-02 -.442E+00   -.238E+00 -.847E+01 -.208E+01
   -.171E+03 -.240E+03 0.191E+03   0.165E+03 0.235E+03 -.183E+03   0.141E+01 0.178E+01 -.155E+01   0.451E+01 0.293E+01 -.668E+01
   0.172E+03 0.246E+03 0.215E+03   -.167E+03 -.244E+03 -.207E+03   -.104E+01 -.464E+01 -.201E+01   -.340E+01 0.360E+01 -.535E+01
   -.217E+02 0.580E+02 -.130E+02   0.233E+02 -.570E+02 0.147E+02   -.128E+00 -.910E+00 0.129E+01   -.159E+01 -.122E+01 -.153E+01
   -.445E+02 -.177E+02 0.325E+02   0.431E+02 0.273E+02 -.316E+02   0.503E+00 0.345E+00 -.591E+00   0.210E+01 -.102E+02 -.157E+01
   0.321E+02 -.476E+02 0.739E+02   -.372E+02 0.469E+02 -.746E+02   -.263E+00 0.130E+00 -.141E+00   0.573E+01 0.672E+00 0.249E+00
   0.152E+02 0.206E+02 0.101E+03   -.134E+02 -.213E+02 -.101E+03   0.506E+00 -.383E+00 -.247E+01   -.161E+01 0.155E+01 -.125E-01
   -.691E+02 0.753E+02 -.222E+02   0.620E+02 -.680E+02 0.187E+02   0.140E+01 -.189E+01 0.142E+01   0.530E+01 -.497E+01 0.271E+01
   -.134E+03 -.122E+02 0.726E+02   0.128E+03 0.522E+01 -.648E+02   0.234E+01 0.105E+01 -.109E+01   0.360E+01 0.654E+01 -.583E+01
   0.392E+00 0.151E+03 0.949E+02   -.713E+00 -.144E+03 -.884E+02   -.357E+00 -.918E+00 -.723E+00   0.145E+01 -.606E+01 -.561E+01
   -.823E+01 -.599E+02 0.235E+02   0.137E+02 0.585E+02 -.252E+02   -.505E+00 0.310E+00 0.561E+00   -.632E+01 0.144E+01 0.133E+01
   -.402E+02 0.263E+02 0.746E+02   0.387E+02 -.356E+02 -.711E+02   0.322E+00 0.414E-01 -.434E+00   0.164E+01 0.980E+01 -.345E+01
   0.229E+02 0.261E+02 0.326E+01   -.204E+02 -.251E+02 -.720E+00   -.455E-01 0.134E+00 -.837E-01   -.232E+01 -.916E+00 -.292E+01
   -.590E+00 0.288E+02 0.148E+02   -.253E+01 -.288E+02 -.129E+02   -.894E+00 0.827E+00 0.386E+00   0.268E+01 -.101E+01 -.270E+01
   -.413E+02 -.131E+02 0.494E+02   0.454E+02 0.107E+02 -.512E+02   -.876E+00 0.155E+01 0.195E+01   -.186E+01 0.140E+01 -.175E+01
   -.478E+02 0.358E+02 -.381E+02   0.336E+02 -.312E+02 0.434E+02   0.405E+01 -.546E+01 -.457E+01   0.119E+02 -.978E+00 -.217E+01
   -.732E+02 -.349E+02 0.776E+02   0.773E+02 0.286E+02 -.791E+02   -.208E+01 -.115E+01 0.180E+01   -.173E+01 0.702E+01 -.765E+00
   0.560E+02 0.880E+02 0.189E+02   -.556E+02 -.865E+02 -.169E+02   0.249E+01 -.141E+01 -.178E+01   -.205E+01 -.532E+00 -.614E+00
   -.172E+02 -.698E+01 -.824E+01   0.171E+02 0.115E+02 0.104E+02   0.123E+01 -.147E+01 -.477E+00   -.685E+00 -.258E+01 -.154E+01
   -.332E+02 -.683E+02 0.283E+02   0.333E+02 0.732E+02 -.236E+02   -.435E+00 -.109E+00 0.469E+00   -.109E+00 -.403E+01 -.507E+01
   0.273E+02 0.401E+01 0.552E+02   -.245E+02 -.652E+01 -.541E+02   -.262E+01 0.153E+01 0.126E+01   0.150E+00 0.116E+01 -.190E+01
   -.695E+01 0.122E+02 0.104E+02   0.420E+01 -.108E+02 -.712E+01   0.334E+01 -.307E+01 -.295E+01   -.284E-01 0.102E+01 -.682E+00
   0.258E+01 0.154E+02 0.315E+02   -.969E+01 -.623E+01 -.262E+02   0.436E+00 0.311E+00 -.749E+00   0.640E+01 -.929E+01 -.507E+01
   -.301E+02 0.563E+01 0.162E+02   0.342E+02 -.753E+01 -.212E+02   -.126E+01 0.112E+01 0.373E+01   -.208E+01 0.109E+01 0.111E+01
   -.202E+02 0.188E+02 -.563E+02   0.193E+02 -.205E+02 0.577E+02   0.571E+00 -.123E+00 -.115E+01   0.416E+00 0.174E+01 0.613E+00
   -.103E+03 -.461E+02 -.761E+02   0.106E+03 0.398E+02 0.690E+02   -.196E+01 -.280E+01 -.102E+01   -.107E+00 0.103E+02 0.938E+01
   0.186E+02 0.397E+02 0.989E+01   -.141E+02 -.371E+02 -.131E+02   -.207E+00 0.352E+01 -.857E+00   -.427E+01 -.611E+01 0.420E+01
   0.714E+02 -.568E+02 -.896E+01   -.691E+02 0.550E+02 0.156E+02   0.131E+00 -.623E+00 -.223E+01   -.350E+01 0.278E+01 -.404E+01
   0.477E+02 0.514E+02 0.599E+02   -.466E+02 -.549E+02 -.557E+02   0.184E+01 -.182E+01 0.169E+01   -.345E+01 0.511E+01 -.633E+01
   0.402E+01 0.401E-01 -.242E+01   -.187E+01 -.887E+00 0.442E+01   -.767E+00 0.253E+01 -.125E+01   -.122E+01 -.112E+01 -.103E+01
   0.125E+01 -.175E+02 0.395E+01   0.231E+01 0.184E+02 -.246E+01   0.454E+00 -.159E+01 -.141E+01   -.362E+01 0.206E+00 0.152E+00
   0.810E+00 -.763E+01 -.482E+01   -.455E+01 0.245E+01 0.547E+01   -.981E+00 -.848E-01 0.634E+00   0.501E+01 0.489E+01 -.853E+00
   0.465E+02 0.486E+01 -.330E+02   -.491E+02 -.475E+01 0.357E+02   0.239E+01 -.130E+00 -.193E+01   -.375E+00 0.268E+00 0.355E+00
   0.213E+02 -.213E+02 -.337E+00   -.236E+02 0.240E+02 0.524E+00   0.272E+01 -.759E+00 -.958E+00   -.627E+00 -.998E+00 0.438E+00
   -.263E+02 -.470E+02 -.984E+01   0.303E+02 0.540E+02 0.107E+02   0.163E+00 -.205E+01 0.120E+01   -.353E+01 -.456E+01 -.149E+01
   0.616E+02 -.371E+01 -.954E+02   -.596E+02 0.633E+01 0.945E+02   0.188E+00 -.723E+00 -.105E+01   -.274E+01 -.195E+01 0.344E+01
   -.214E+02 0.446E+02 -.429E+02   0.203E+02 -.467E+02 0.426E+02   0.101E+01 0.850E+00 -.360E+00   0.659E+00 0.587E-01 0.161E+01
   -.166E+02 0.179E+02 0.190E+01   0.152E+02 -.127E+02 -.658E+01   0.104E+01 -.190E+01 0.191E+01   0.800E+00 -.325E+01 0.231E+01
   -.378E+02 -.425E+02 0.516E+02   0.354E+02 0.456E+02 -.542E+02   -.267E+01 0.253E+01 0.124E+01   0.542E+01 -.522E+01 0.746E+00
   -.170E+01 0.470E+01 -.130E+01   0.165E+01 -.118E+01 0.410E+00   -.889E+00 -.128E+01 0.102E+01   0.543E+00 -.204E+01 -.210E-02
   -.410E+01 0.747E+01 0.422E+01   0.489E+01 -.907E+01 -.560E+01   -.122E+01 0.161E+01 -.673E+00   0.501E+00 -.355E+00 0.184E+01
   0.560E+02 0.124E+03 -.869E+02   -.553E+02 -.127E+03 0.825E+02   0.130E+01 0.360E+01 -.645E+00   -.378E+01 -.186E+01 0.583E+01
   0.229E+02 0.811E+01 -.898E+01   -.227E+02 -.900E+01 0.685E+01   -.101E+00 0.570E+00 0.143E+01   -.755E+00 0.403E+00 0.118E+01
   -.219E+02 0.246E+01 -.123E+02   0.268E+02 -.438E+01 0.114E+02   -.868E+00 0.184E+01 0.646E+00   -.325E+01 -.352E+00 0.636E+00
   0.148E+02 -.546E+02 -.562E+02   -.257E+02 0.546E+02 0.470E+02   0.181E+01 0.816E-01 0.970E+00   0.892E+01 -.553E+00 0.800E+01
   0.147E+02 -.374E+02 -.727E+01   -.697E+01 0.335E+02 -.137E+01   -.324E+01 -.102E+00 0.249E+01   -.395E+01 0.348E+01 0.526E+01
   0.670E-01 -.124E+02 -.560E+02   -.588E+00 0.958E+01 0.561E+02   0.137E+01 0.138E+01 -.773E+00   -.163E+01 0.180E+01 0.113E+01
   -.322E+02 -.301E+02 0.895E+00   0.368E+02 0.294E+02 0.232E+01   0.833E+00 0.878E+00 -.119E+01   -.408E+01 0.244E+00 -.178E+01
   -.310E+02 -.243E+02 -.674E+02   0.355E+02 0.278E+02 0.666E+02   -.141E+01 0.180E+01 -.153E+01   -.272E+01 -.480E+01 0.373E+01
   0.690E+02 -.740E+02 -.169E+03   -.811E+02 0.744E+02 0.161E+03   0.315E+01 -.132E+01 -.276E+01   0.740E+01 0.197E+01 0.108E+02
   0.431E+02 0.426E+02 -.321E+02   -.418E+02 -.436E+02 0.300E+02   -.272E+00 0.116E+01 0.119E+01   -.115E+01 -.579E+00 0.132E+01
   -.450E+01 -.191E+02 0.143E+02   0.370E+01 0.227E+02 -.191E+02   0.137E+01 -.233E+01 0.403E+01   -.565E+00 -.113E+01 0.897E+00
   -.182E+00 -.137E+03 0.277E+02   -.902E+01 0.138E+03 -.204E+02   0.832E+00 0.141E+01 -.252E+00   0.791E+01 -.146E+01 -.748E+01
   0.169E+03 -.626E+02 0.174E+02   -.168E+03 0.681E+02 -.133E+02   0.120E+01 -.134E+01 -.282E+00   -.476E+01 -.233E+01 -.445E+01
   -.417E+02 0.348E+02 0.144E+02   0.441E+02 -.342E+02 -.140E+02   -.315E+01 -.132E+01 0.435E+00   0.136E+01 0.322E+00 -.115E+01
   0.446E+02 -.483E+02 0.119E+02   -.461E+02 0.507E+02 -.111E+02   0.903E+00 -.169E+01 0.122E+01   0.160E+00 -.471E+00 -.162E+01
   0.264E+02 -.281E+01 0.279E+02   -.284E+02 -.452E+00 -.273E+02   0.445E+01 0.202E+01 -.698E+00   -.237E+01 0.133E+01 -.572E+00
   0.395E+02 -.876E+01 -.153E+02   -.399E+02 0.108E+02 0.153E+02   0.229E+01 -.820E+00 -.787E+00   -.242E+01 -.901E+00 0.105E+01
   -.249E+02 -.725E+01 0.773E+02   0.141E+02 0.176E+02 -.103E+03   0.295E+01 -.430E+01 0.112E+02   0.720E+01 -.519E+01 0.135E+02
   0.105E+02 0.191E+02 -.402E+02   -.102E+02 -.169E+02 0.399E+02   -.129E+01 -.617E+00 -.162E+01   0.367E+00 -.157E+01 0.234E+01
   -.116E+03 -.877E+02 0.151E+02   0.116E+03 0.792E+02 -.626E+01   0.962E+00 0.391E+00 -.203E+01   0.442E+00 0.110E+02 -.717E+01
   0.103E+03 0.104E+03 0.817E+02   -.946E+02 -.101E+03 -.847E+02   -.832E+00 -.579E+01 0.877E+00   -.955E+01 0.242E+01 0.528E+00
   0.229E+02 -.199E+02 0.273E+02   -.211E+02 0.233E+02 -.288E+02   -.602E+00 -.185E+01 0.154E+01   -.171E+01 -.243E+00 -.567E+00
   -.747E+01 -.218E+01 0.191E+02   0.906E+01 0.299E+01 -.196E+02   0.207E+01 0.385E+01 -.319E+01   -.364E+01 -.529E+01 0.345E+01
   0.176E+02 -.305E+02 0.124E+03   -.230E+02 0.245E+02 -.122E+03   -.381E+00 -.109E+01 -.160E+01   0.506E+01 0.697E+01 -.111E+01
   -.132E+02 0.260E+02 0.867E+01   0.200E+02 -.224E+02 -.522E+01   -.523E+01 -.420E+01 -.159E+01   -.144E+01 0.356E+00 -.120E+01
   -.244E+02 0.214E+02 0.720E+01   0.269E+02 -.224E+02 -.605E+01   -.819E+00 0.372E+01 -.189E+01   -.913E+00 -.246E+01 0.174E+00
   -.245E+00 -.434E+02 0.359E+01   -.569E+01 0.489E+02 -.434E+01   -.227E+00 -.495E+00 0.961E+00   0.561E+01 -.435E+01 -.544E+00
   0.558E+02 0.161E+02 0.114E+02   -.581E+02 -.186E+02 -.125E+02   0.879E+00 0.123E+01 -.484E+00   0.447E+00 0.663E+00 0.154E+01
   -.349E+02 0.348E+01 0.103E+02   0.372E+02 -.217E+01 -.123E+02   -.120E+01 -.241E+01 0.158E+01   -.467E+00 0.617E+00 0.415E+00
   -.569E+01 0.600E+02 -.107E+02   -.207E+01 -.547E+02 0.921E+01   0.680E+00 0.273E+01 -.824E+00   0.618E+01 -.942E+01 0.304E+01
   -.434E+02 0.650E+02 0.842E+02   0.393E+02 -.733E+02 -.819E+02   -.134E+01 0.116E+01 0.385E+01   0.588E+01 0.599E+01 -.717E+01
   0.608E+00 0.719E+01 0.152E+02   0.521E+01 0.116E+01 -.695E+01   -.544E+00 -.421E+00 -.136E+01   -.510E+01 -.804E+01 -.687E+01
   -.311E+02 -.117E+02 -.234E+02   0.346E+02 0.549E+01 0.245E+02   0.977E-01 0.352E+00 0.380E-01   -.352E+01 0.551E+01 -.765E+00
   0.124E+02 0.423E+02 -.197E+02   -.112E+02 -.452E+02 0.166E+02   -.176E+01 0.152E+01 0.243E+01   0.363E+00 0.138E+01 0.633E+00
   -.422E+01 -.149E+02 -.730E+01   0.520E+01 0.166E+02 0.789E+01   -.883E+00 -.121E+01 -.115E+01   -.232E+00 -.540E+00 0.519E+00
   -.154E+01 0.530E+02 -.266E+02   0.590E+00 -.540E+02 0.278E+02   0.279E+00 0.312E+01 -.672E+00   0.371E+00 -.287E+01 -.965E-01
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.433E+02 -.231E+02   0.174E-12 -.618E-12 -.231E-12   0.146E+02 -.146E+02 0.194E+01   0.574E+00 -.245E+02 0.201E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37416      0.10093     -0.00081         1.244168     -1.305668     -1.119872
      8.07188      2.79035     -0.05834         0.152402     -1.558352     -0.373861
      8.05634      0.09629      2.54334         0.878087     -1.258940     -0.501386
      0.10502      0.11503     10.48625        -2.512986     -1.260518      1.477336
      2.65843      2.72558     -0.01030         0.442359      0.382605     -0.139046
      5.33542      5.26881      0.05976         0.150467      1.981799     -0.452506
      8.06071      8.05120     10.66223        -0.115080      1.388568     -0.394881
      2.69366     10.65614      2.67512         0.347792      0.200740     -0.203605
      5.35950      2.51813      2.60235         0.706558      0.372182      0.700704
      8.05492      5.37327      2.71667        -0.337372      0.485414     -0.142117
      5.41280     10.61124      5.30620        -0.252264      0.331114      0.826462
      8.04185      2.64718      5.22226        -0.658569     -0.296543      1.736787
      8.05997      0.06269      7.89117        -0.142327     -0.594925      1.124516
     -0.10041      5.33425     -0.00411         1.103115      0.686249     -0.133917
      2.84732      8.12565      0.00721         0.022212     -1.060541      0.326258
      0.07015      2.61403      2.60334        -0.245460      0.110303      0.177844
      2.15806      5.74631      2.98014         0.896513     -0.599492     -0.367475
      5.47478      8.06007      2.62346        -0.626103     -0.890021      0.424212
      0.00256      0.03463      5.33374        -0.427821     -0.160569     -0.243272
      2.62298      2.53934      5.48146         0.248075      0.632597     -0.362350
      5.43120      5.57039      5.58543         0.326729     -0.160603     -0.401157
      8.08828      8.15012      5.23414        -0.081095     -1.487021      1.842552
      2.68565      0.05165      8.13098         1.473221     -0.253181     -1.457305
      5.37451      2.68314      8.01361         0.227755      0.152197     -0.725938
      7.96962      5.40447      8.20032         0.909758      0.369376     -2.609565
     -0.11507      8.26222      2.52077        -0.038150     -0.166559      1.195591
     -0.22743      5.38918      5.48934         0.185318      0.961368      0.685176
      2.65848      8.24354      5.48224         0.653800     -0.694781     -0.054064
      0.02461      2.75678      7.95165        -1.515636      0.515591      0.339368
      2.61749      5.43263      8.12462         0.575271      0.555782     -0.524370
      5.40013      8.11466      8.10852         0.192797      0.201194     -0.505258
      0.08331      8.08388      8.10453        -1.695579      0.074983     -0.254901
      9.26859      4.08518      4.24509         1.228738      0.837455     -1.350045
      1.00404      7.05866      4.24121         2.370989     -2.746181     -2.161194
      1.27992      4.21484      6.71859        -0.005793     -0.580350     -0.211753
      6.69280      6.61528      3.97197         1.262268     -0.742679     -0.636851
      9.37254      9.44901      3.92307         0.634801      0.302497      0.092960
      1.43635      1.24458      3.97077        -0.599060      0.785075      0.177453
      6.64601      4.00030      6.61662        -0.037191      0.437530      0.642759
      9.28799      6.84968      6.77222         1.057554     -1.173121     -0.823740
      1.30880      9.54312      6.79805        -0.220903      0.266925     -0.643755
      9.32822      4.02065      9.43089         0.645412      0.490931      0.372429
      1.35399      6.78085      9.49762         0.133295     -0.047018      0.789236
      1.40902      4.03628      1.35811         0.452927      0.805225      1.175760
      4.04359      9.39413      3.90623        -0.052236      0.495787      0.048415
      6.83391      1.10462      3.98431        -1.047959      0.298191      0.008225
      4.02001      6.77018      7.00151        -0.199651     -0.523912     -0.270685
      6.68906      9.33633      6.68765         0.038698      0.970582     -0.486309
      9.40383      1.44687      6.52601         0.471142     -0.720044      0.014285
      3.97049      4.07410      9.25339         0.135016     -0.386354      0.528546
      6.70853      6.73929      9.27881        -0.247336      0.223122      0.925320
      9.48965      9.29208      9.37980         0.252627      0.870416     -0.489191
      1.33886      1.45225      9.22111         0.682061      0.124157      0.724188
      6.95578      4.19372      1.11303        -0.501260     -0.163328      1.340002
      9.40064      6.88261      1.21240         0.695231     -1.077618      0.908961
      1.37656      9.32586      1.29647         0.500722     -0.234759     -0.194462
      4.00371      1.28356      6.82006        -0.090204      0.836266     -0.394418
      4.12723      9.42621      9.38706        -0.556598      0.017072      0.295845
      6.75236      1.46252      9.34595        -0.131912     -0.106134     -0.329786
      4.08069      6.71016      1.54105        -1.587936     -0.486574      0.746743
      6.82737      9.45579      1.22336        -0.629859      0.182328      0.713342
      9.32622      1.45214      1.12318         0.665071     -0.155674      0.534454
      3.90824      1.30332      1.35340         0.041966     -0.421892     -0.095785
      6.69613      1.44319      1.30421         0.043946     -0.468549     -0.508965
      9.56658      4.04609      1.42147        -0.603563      0.631156      0.288740
      9.35285      1.33185      3.84785         1.414411      0.587748      0.058222
      1.29423      1.27580      1.11985         0.223822      0.760900      1.119061
      4.25422      3.83545      1.21319        -1.089462      0.798214      0.339803
      6.75365      6.76533      1.23809        -0.218843     -0.236963      0.564491
      9.44289      9.55279      1.18785         0.203319     -0.212673      0.726200
      4.07407      1.24292      4.16789        -0.348364      1.410430     -0.436896
      6.82588      3.75571      3.89030        -1.585458      1.593047     -0.654850
      9.29500      6.77990      3.94669         0.184550     -0.647093     -0.260572
      6.72458      1.29891      6.57597        -0.388449     -0.018431      0.617251
      9.26660      4.05637      6.87748         0.807944      0.401322     -0.818836
      9.48521      1.31334      9.15052        -0.215677      0.184514      0.228097
      1.36972      6.58378      1.61964        -0.079375      0.165769      0.664452
      4.18794      9.40666      1.26192        -0.774942     -0.098183      0.132559
      1.17769      3.71842      4.14538         1.404222      2.982839     -0.721122
      4.44209      7.07366      4.54418        -2.648494     -1.199784     -1.468782
      6.78312      9.23904      3.96130        -0.665080      1.048251     -0.336617
      1.30695      1.42477      6.70402         0.339046     -0.054789     -0.761570
      4.02006      4.01554      6.56122        -0.778707     -0.205166     -0.833155
      6.75339      6.83350      6.64863        -0.638713     -0.861443      0.423009
      9.33974      9.42992      6.71006         0.610498      0.852733     -0.874931
      4.09501      1.34222      9.46175        -0.611903      0.623604     -0.192913
      6.69965      4.08690      9.35097        -0.891456     -0.370979     -0.179569
      9.36499      6.70561      9.38171         0.418937     -0.863804      0.253165
      1.38431      9.56057      3.94640        -0.817541     -1.031466      0.645793
      1.30994      6.90608      6.86048         0.257100     -1.076456     -0.499973
      4.01983      9.46592      6.74255         0.081528     -0.179833     -0.219642
      1.25180      4.11958      9.36768         0.056594     -0.292182      0.408356
      4.09677      6.72997      9.55732        -0.589504      0.245529      0.369496
      6.79236      9.51687      9.34868        -0.290748     -0.198625     -0.232517
      1.50393      9.48499      9.39335        -0.258216     -0.301903      0.321310
 -----------------------------------------------------------------------------------
    total drift:                                1.217098     -0.333040      0.236772


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1010.84864947 eV

  energy  without entropy=    -1010.80200840  energy(sigma->0) =    -1010.82532894

 d Force = 0.7733108E+01[ 0.575E+00, 0.149E+02]  d Energy = 0.6664061E+01 0.107E+01
 d Force = 0.2611779E+03[ 0.133E+03, 0.389E+03]  d Ewald  = 0.2610960E+03 0.819E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9613: real time      3.9633


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -6.664061  1 .order   -7.733108  -14.891249   -0.574968
  (g-gl).g = 0.151E+02      g.g   = 0.213E+02  gl.gl    = 0.408E+02
 g(Force)  = 0.213E+02   g(Stress)= 0.000E+00 ortho     =-0.791E+00
 gamma     =   0.36926
 trial     =   0.71009
 opt step  =   0.73861  (harmonic =   0.73861) maximal distance =0.21163374
 next E    = -1011.929243   (d E  =  -7.74465)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0820
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64550.00 KBytes
  max/ min on nodes  :       4777.75       3679.19

    ORTHCH:  cpu time      0.2138: real time      0.2143
     LOOP+:  cpu time   1322.4827: real time   1323.8285


--------------------------------------- Ionic step       13  -------------------------------------------




--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2678: real time      0.2678
    SETDIJ:  cpu time      3.6899: real time      3.6914
     EDDAV:  cpu time     27.8746: real time     27.8933
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9124: real time     31.9325

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.1694587E+01  (-0.5428138E+01)
 number of electron     762.0000005 magnetization       0.0000000
 augmentation part      -15.7382065 magnetization      -0.0281723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11364.43932038
  -exchange      EXHF   =      2068.92679344
  -V(xc)+E(xc)   XCENC  =      1531.55935528
  PAW double counting   =     62221.29782777   -61616.70896597
  entropy T*S    EENTRO =        -0.00492462
  eigenvalues    EBANDS =     -4687.47887101
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.26797893 eV

  energy without entropy =    -1012.26305431  energy(sigma->0) =    -1012.26551662
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2968
    SETDIJ:  cpu time      3.6975: real time      3.6988
     EDDAV:  cpu time     26.9403: real time     26.9579
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9985: real time     31.0346

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.3460485E+01  (-0.1049404E+02)
 number of electron     762.0000003 magnetization      -0.0000001
 augmentation part      -15.4212307 magnetization      -0.0142745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11365.46820162
  -exchange      EXHF   =      2073.19741033
  -V(xc)+E(xc)   XCENC  =      1531.89670489
  PAW double counting   =     62230.99054631   -61626.92337371
  entropy T*S    EENTRO =        -0.01566692
  eigenvalues    EBANDS =     -4687.06503968
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.80749385 eV

  energy without entropy =    -1008.79182693  energy(sigma->0) =    -1008.79966039
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2885: real time      0.2945
    SETDIJ:  cpu time      3.7046: real time      3.7059
     EDDAV:  cpu time     27.1896: real time     27.2080
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2628: real time     31.2886

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.4963100E+01  (-0.9960711E+01)
 number of electron     762.0000002 magnetization       0.0000000
 augmentation part      -15.4923762 magnetization      -0.0051859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11366.08532298
  -exchange      EXHF   =      2069.64314199
  -V(xc)+E(xc)   XCENC  =      1531.59276119
  PAW double counting   =     62220.81241172   -61616.83051075
  entropy T*S    EENTRO =        -0.00742086
  eigenvalues    EBANDS =     -4687.47578101
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.77059415 eV

  energy without entropy =    -1013.76317330  energy(sigma->0) =    -1013.76688373
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2948
    SETDIJ:  cpu time      3.6954: real time      3.6971
     EDDAV:  cpu time     26.6611: real time     26.6793
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0795: real time      0.0804
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7184: real time     30.7539

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.3928679E+01  (-0.7466781E+01)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -15.5736482 magnetization      -0.0080518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11360.87067733
  -exchange      EXHF   =      2070.13123020
  -V(xc)+E(xc)   XCENC  =      1531.49766926
  PAW double counting   =     62223.80083816   -61620.27428109
  entropy T*S    EENTRO =        -0.06945559
  eigenvalues    EBANDS =     -4688.63736579
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.84191562 eV

  energy without entropy =    -1009.77246003  energy(sigma->0) =    -1009.80718782
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2966
    SETDIJ:  cpu time      3.6950: real time      3.6968
     EDDAV:  cpu time     27.9806: real time     28.0004
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0369: real time     32.0739

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.2693652E+01  (-0.4372626E+01)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -15.8659917 magnetization       0.0072515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11363.62667408
  -exchange      EXHF   =      2068.74566564
  -V(xc)+E(xc)   XCENC  =      1531.47845078
  PAW double counting   =     62226.49583844   -61621.91508999
  entropy T*S    EENTRO =        -0.00411850
  eigenvalues    EBANDS =     -4688.28976608
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.53556723 eV

  energy without entropy =    -1012.53144873  energy(sigma->0) =    -1012.53350798
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2945: real time      0.2946
    SETDIJ:  cpu time      3.7011: real time      3.7029
     EDDAV:  cpu time     26.8677: real time     26.8861
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0768: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9428: real time     30.9639

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.4161749E+01  (-0.9942191E+01)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -15.4381153 magnetization      -0.0148185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11365.49106257
  -exchange      EXHF   =      2073.74632882
  -V(xc)+E(xc)   XCENC  =      1531.92327738
  PAW double counting   =     62230.52915187   -61626.20578807
  entropy T*S    EENTRO =        -0.05187364
  eigenvalues    EBANDS =     -4687.40397865
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.37381829 eV

  energy without entropy =    -1008.32194465  energy(sigma->0) =    -1008.34788147
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2920: real time      0.2957
    SETDIJ:  cpu time      3.6936: real time      3.6954
     EDDAV:  cpu time     27.4623: real time     27.4801
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5284: real time     31.5517

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.6707241E+01  (-0.1228879E+02)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -15.4494207 magnetization       0.0525810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11366.28194339
  -exchange      EXHF   =      2068.79366809
  -V(xc)+E(xc)   XCENC  =      1531.58787798
  PAW double counting   =     62217.53334359   -61613.41372445
  entropy T*S    EENTRO =        -0.03930870
  eigenvalues    EBANDS =     -4687.84109930
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.08105962 eV

  energy without entropy =    -1015.04175092  energy(sigma->0) =    -1015.06140527
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2952
    SETDIJ:  cpu time      3.6951: real time      3.6969
     EDDAV:  cpu time     26.9007: real time     26.9207
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0804: real time      0.0805
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9588: real time     30.9959

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.4651308E+01  (-0.9917111E+01)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.5142730 magnetization      -0.0026868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11361.47146984
  -exchange      EXHF   =      2069.51525958
  -V(xc)+E(xc)   XCENC  =      1531.48868695
  PAW double counting   =     62221.46549715   -61617.98497909
  entropy T*S    EENTRO =        -0.06774847
  eigenvalues    EBANDS =     -4687.95512411
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.42975128 eV

  energy without entropy =    -1010.36200281  energy(sigma->0) =    -1010.39587704
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2953
    SETDIJ:  cpu time      3.6998: real time      3.7017
     EDDAV:  cpu time     28.1176: real time     28.1408
       DOS:  cpu time      0.0095: real time      0.0102
    CHARGE:  cpu time      0.0858: real time      0.0867
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time     32.1950: real time     32.2371

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.2852446E+01  (-0.6490868E+01)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -15.7471857 magnetization       0.0019118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11363.40783908
  -exchange      EXHF   =      2068.36735081
  -V(xc)+E(xc)   XCENC  =      1531.39623352
  PAW double counting   =     62228.29155195   -61623.87332762
  entropy T*S    EENTRO =        -0.02931843
  eigenvalues    EBANDS =     -4688.60697487
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.28219717 eV

  energy without entropy =    -1013.25287874  energy(sigma->0) =    -1013.26753796
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2893: real time      0.3061
    SETDIJ:  cpu time      3.6938: real time      3.6953
     EDDAV:  cpu time     26.8485: real time     26.8680
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9121: real time     30.9499

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.4014950E+01  (-0.1281108E+02)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -15.4489771 magnetization       0.0000823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11366.38874875
  -exchange      EXHF   =      2072.72893855
  -V(xc)+E(xc)   XCENC  =      1531.87882625
  PAW double counting   =     62236.79870534   -61632.81310511
  entropy T*S    EENTRO =        -0.00266287
  eigenvalues    EBANDS =     -4686.04932723
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.26724727 eV

  energy without entropy =    -1009.26458440  energy(sigma->0) =    -1009.26591583
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2930: real time      0.2937
    SETDIJ:  cpu time      3.6970: real time      3.6985
     EDDAV:  cpu time     27.2142: real time     27.2335
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0782: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2850: real time     31.3065

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.5015202E+01  (-0.9790286E+01)
 number of electron     762.0000000 magnetization       0.0000000
 augmentation part      -15.5057951 magnetization       0.0576305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11367.29629799
  -exchange      EXHF   =      2069.73674973
  -V(xc)+E(xc)   XCENC  =      1531.61429545
  PAW double counting   =     62222.70771358   -61618.71431113
  entropy T*S    EENTRO =        -0.04085503
  eigenvalues    EBANDS =     -4686.86987026
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.28244909 eV

  energy without entropy =    -1014.24159406  energy(sigma->0) =    -1014.26202157
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2951
    SETDIJ:  cpu time      3.6933: real time      3.6951
     EDDAV:  cpu time     26.7668: real time     26.7835
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8204: real time     30.8552

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.4084669E+01  (-0.1082079E+02)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.5210490 magnetization       0.0237390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11362.94990680
  -exchange      EXHF   =      2069.93049735
  -V(xc)+E(xc)   XCENC  =      1531.59484412
  PAW double counting   =     62228.29580659   -61624.88614173
  entropy T*S    EENTRO =        -0.06221313
  eigenvalues    EBANDS =     -4686.70079288
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.19777993 eV

  energy without entropy =    -1010.13556680  energy(sigma->0) =    -1010.16667337
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2966
    SETDIJ:  cpu time      3.6932: real time      3.6945
     EDDAV:  cpu time     27.9282: real time     27.9475
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.9972: real time     32.0185

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.3326995E+01  (-0.6203728E+01)
 number of electron     761.9999999 magnetization      -0.0000001
 augmentation part      -15.7569461 magnetization       0.0174969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11363.53484436
  -exchange      EXHF   =      2068.13845928
  -V(xc)+E(xc)   XCENC  =      1531.42709594
  PAW double counting   =     62230.17676655   -61625.72550563
  entropy T*S    EENTRO =        -0.01086297
  eigenvalues    EBANDS =     -4688.57601059
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.52477521 eV

  energy without entropy =    -1013.51391224  energy(sigma->0) =    -1013.51934372
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2889: real time      0.2955
    SETDIJ:  cpu time      3.6941: real time      3.6953
     EDDAV:  cpu time     26.8683: real time     26.8880
       DOS:  cpu time      0.0019: real time      0.0021
    CHARGE:  cpu time      0.0899: real time      0.0899
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     30.9445: real time     30.9721

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.5191229E+01  (-0.1207830E+02)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -15.4728743 magnetization       0.0148068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11366.03123601
  -exchange      EXHF   =      2073.54819824
  -V(xc)+E(xc)   XCENC  =      1531.87108414
  PAW double counting   =     62237.11537103   -61633.26801370
  entropy T*S    EENTRO =        -0.05282779
  eigenvalues    EBANDS =     -4686.09624848
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.33354600 eV

  energy without entropy =    -1008.28071821  energy(sigma->0) =    -1008.30713211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2927: real time      0.3061
    SETDIJ:  cpu time      3.6959: real time      3.6973
     EDDAV:  cpu time     27.3303: real time     27.3497
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4001: real time     31.4342

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.6959091E+01  (-0.1088626E+02)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.4551309 magnetization      -0.0201725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11366.86183640
  -exchange      EXHF   =      2068.58946906
  -V(xc)+E(xc)   XCENC  =      1531.58595351
  PAW double counting   =     62221.58076764   -61617.43377751
  entropy T*S    EENTRO =        -0.05426629
  eigenvalues    EBANDS =     -4687.27907382
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.29263725 eV

  energy without entropy =    -1015.23837097  energy(sigma->0) =    -1015.26550411
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2952
    SETDIJ:  cpu time      3.7006: real time      3.7024
     EDDAV:  cpu time     26.9383: real time     26.9569
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0807: real time      0.0807
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0009: real time     31.0375

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.5079353E+01  (-0.1158597E+02)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -15.4870246 magnetization       0.0115482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11363.59745556
  -exchange      EXHF   =      2069.42583560
  -V(xc)+E(xc)   XCENC  =      1531.57404005
  PAW double counting   =     62229.95617344   -61626.61620971
  entropy T*S    EENTRO =        -0.05322985
  eigenvalues    EBANDS =     -4685.48256516
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.21328463 eV

  energy without entropy =    -1010.16005479  energy(sigma->0) =    -1010.18666971
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2957
    SETDIJ:  cpu time      3.6966: real time      3.6985
     EDDAV:  cpu time     28.0142: real time     28.0317
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.0730: real time     32.1071

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.3595691E+01  (-0.7600181E+01)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.6251777 magnetization       0.0046821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11365.49600737
  -exchange      EXHF   =      2068.54114198
  -V(xc)+E(xc)   XCENC  =      1531.43204603
  PAW double counting   =     62230.66655828   -61626.43535967
  entropy T*S    EENTRO =        -0.04187958
  eigenvalues    EBANDS =     -4687.05560207
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.80897584 eV

  energy without entropy =    -1013.76709626  energy(sigma->0) =    -1013.78803605
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.6981: real time      3.6999
     EDDAV:  cpu time     26.7447: real time     26.7643
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8190: real time     30.8404

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.4453870E+01  (-0.1253587E+02)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.5169902 magnetization      -0.0089045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11367.12490564
  -exchange      EXHF   =      2071.52322716
  -V(xc)+E(xc)   XCENC  =      1531.77437235
  PAW double counting   =     62239.83074021   -61636.06947719
  entropy T*S    EENTRO =        -0.02169487
  eigenvalues    EBANDS =     -4683.84749447
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.35510589 eV

  energy without entropy =    -1009.33341102  energy(sigma->0) =    -1009.34425846
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2963
    SETDIJ:  cpu time      3.6957: real time      3.6975
     EDDAV:  cpu time     27.6175: real time     27.6368
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6759: real time     31.7107

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.4334757E+01  (-0.6474600E+01)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.5661190 magnetization       0.0206134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11365.93893646
  -exchange      EXHF   =      2068.62681321
  -V(xc)+E(xc)   XCENC  =      1531.56387550
  PAW double counting   =     62220.84524992   -61616.47727991
  entropy T*S    EENTRO =        -0.01384464
  eigenvalues    EBANDS =     -4686.87586755
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.68986338 eV

  energy without entropy =    -1013.67601874  energy(sigma->0) =    -1013.68294106
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2959
    SETDIJ:  cpu time      3.6976: real time      3.6994
     EDDAV:  cpu time     26.9825: real time     27.0017
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0411: real time     31.0792

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.4914664E+01  (-0.9884644E+01)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -15.5244323 magnetization       0.0077779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11364.18727198
  -exchange      EXHF   =      2071.57126791
  -V(xc)+E(xc)   XCENC  =      1531.67931190
  PAW double counting   =     62233.47723172   -61629.88288956
  entropy T*S    EENTRO =        -0.04377104
  eigenvalues    EBANDS =     -4685.96920469
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.77519919 eV

  energy without entropy =    -1008.73142814  energy(sigma->0) =    -1008.75331366
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2954
    SETDIJ:  cpu time      3.7177: real time      3.7196
     EDDAV:  cpu time     27.6481: real time     27.6660
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7268: real time     31.7625

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.5326359E+01  (-0.7847411E+01)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -15.5479604 magnetization       0.0146057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11365.74620291
  -exchange      EXHF   =      2068.72628494
  -V(xc)+E(xc)   XCENC  =      1531.49748250
  PAW double counting   =     62235.61480013   -61631.19006344
  entropy T*S    EENTRO =        -0.01962348
  eigenvalues    EBANDS =     -4687.56436238
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.10155808 eV

  energy without entropy =    -1014.08193460  energy(sigma->0) =    -1014.09174634
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2960
    SETDIJ:  cpu time      3.7008: real time      3.7020
     EDDAV:  cpu time     26.9579: real time     26.9762
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0194: real time     31.0559

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.6173218E+01  (-0.9734799E+01)
 number of electron     761.9999999 magnetization      -0.0000001
 augmentation part      -15.4614379 magnetization      -0.0079978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11364.85425729
  -exchange      EXHF   =      2071.34343738
  -V(xc)+E(xc)   XCENC  =      1531.71151444
  PAW double counting   =     62234.23327106   -61630.23238587
  entropy T*S    EENTRO =        -0.04106969
  eigenvalues    EBANDS =     -4684.66897680
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.92834020 eV

  energy without entropy =    -1007.88727051  energy(sigma->0) =    -1007.90780536
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2947
    SETDIJ:  cpu time      3.6991: real time      3.7003
     EDDAV:  cpu time     27.4945: real time     27.5141
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0779: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5681: real time     31.5896

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.6233106E+01  (-0.9086905E+01)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -15.5216842 magnetization      -0.0136698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11365.76944772
  -exchange      EXHF   =      2068.75168717
  -V(xc)+E(xc)   XCENC  =      1531.50713474
  PAW double counting   =     62217.14234583   -61612.93567117
  entropy T*S    EENTRO =        -0.03968372
  eigenvalues    EBANDS =     -4687.39793774
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.16144604 eV

  energy without entropy =    -1014.12176232  energy(sigma->0) =    -1014.14160418
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2957
    SETDIJ:  cpu time      3.6909: real time      3.6929
     EDDAV:  cpu time     26.7775: real time     26.7954
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0800: real time      0.0800
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8305: real time     30.8664

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.4561138E+01  (-0.1089903E+02)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.5211003 magnetization      -0.0055795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11365.35496449
  -exchange      EXHF   =      2070.98755092
  -V(xc)+E(xc)   XCENC  =      1531.73149142
  PAW double counting   =     62236.66642557   -61633.03283128
  entropy T*S    EENTRO =        -0.05679721
  eigenvalues    EBANDS =     -4685.12130941
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.60030792 eV

  energy without entropy =    -1009.54351071  energy(sigma->0) =    -1009.57190932
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.7171: real time      3.7191
     EDDAV:  cpu time     27.8112: real time     27.8297
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9044: real time     31.9249

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.4712361E+01  (-0.9079243E+01)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.4867183 magnetization      -0.0034438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11363.59653701
  -exchange      EXHF   =      2068.74014459
  -V(xc)+E(xc)   XCENC  =      1531.54589884
  PAW double counting   =     62234.48136318   -61630.21935973
  entropy T*S    EENTRO =        -0.00870993
  eigenvalues    EBANDS =     -4689.83559525
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.31266876 eV

  energy without entropy =    -1014.30395883  energy(sigma->0) =    -1014.30831379
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2953
    SETDIJ:  cpu time      3.6942: real time      3.6961
     EDDAV:  cpu time     26.8433: real time     26.8628
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8982: real time     30.9351

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.5999180E+01  (-0.1107004E+02)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.4412763 magnetization       0.0018980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11364.94379867
  -exchange      EXHF   =      2072.00557358
  -V(xc)+E(xc)   XCENC  =      1531.71417198
  PAW double counting   =     62238.47779161   -61634.98512010
  entropy T*S    EENTRO =        -0.04192909
  eigenvalues    EBANDS =     -4685.12030511
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.31348923 eV

  energy without entropy =    -1008.27156014  energy(sigma->0) =    -1008.29252469
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2986
    SETDIJ:  cpu time      3.7033: real time      3.7051
     EDDAV:  cpu time     27.6852: real time     27.7042
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7477: real time     31.7883

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.6013946E+01  (-0.8117356E+01)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.5380475 magnetization       0.0001461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11365.84066467
  -exchange      EXHF   =      2068.45366240
  -V(xc)+E(xc)   XCENC  =      1531.50812961
  PAW double counting   =     62222.05461105   -61617.97686446
  entropy T*S    EENTRO =        -0.01078789
  eigenvalues    EBANDS =     -4687.09564793
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.32743534 eV

  energy without entropy =    -1014.31664745  energy(sigma->0) =    -1014.32204139
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2953
    SETDIJ:  cpu time      3.7222: real time      3.7242
     EDDAV:  cpu time     26.9999: real time     27.0205
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0945: real time      0.0945
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0990: real time     31.1372

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5389945E+01  (-0.1134554E+02)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -15.4759792 magnetization      -0.0095590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11365.97118299
  -exchange      EXHF   =      2072.33243626
  -V(xc)+E(xc)   XCENC  =      1531.76804293
  PAW double counting   =     62237.64324992   -61634.41296731
  entropy T*S    EENTRO =        -0.04560852
  eigenvalues    EBANDS =     -4684.83158689
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.93749003 eV

  energy without entropy =    -1008.89188151  energy(sigma->0) =    -1008.91468577
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2954
    SETDIJ:  cpu time      3.6952: real time      3.6970
     EDDAV:  cpu time     28.0519: real time     28.0702
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1230: real time     32.1433

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.5487094E+01  (-0.7938665E+01)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part      -15.4986317 magnetization       0.0032671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11365.28704243
  -exchange      EXHF   =      2068.67008457
  -V(xc)+E(xc)   XCENC  =      1531.60147807
  PAW double counting   =     62235.31715262   -61631.20062997
  entropy T*S    EENTRO =        -0.02507600
  eigenvalues    EBANDS =     -4688.08067758
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.42458417 eV

  energy without entropy =    -1014.39950817  energy(sigma->0) =    -1014.41204617
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2942: real time      0.2943
    SETDIJ:  cpu time      3.7396: real time      3.7414
     EDDAV:  cpu time     27.0378: real time     27.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0799: real time      0.0799
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1540: real time     31.1745

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.6454007E+01  (-0.1178929E+02)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.4298038 magnetization      -0.0056565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11366.00273957
  -exchange      EXHF   =      2071.44325723
  -V(xc)+E(xc)   XCENC  =      1531.73392707
  PAW double counting   =     62239.00827027   -61635.53408193
  entropy T*S    EENTRO =        -0.05788843
  eigenvalues    EBANDS =     -4683.14144843
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.97057723 eV

  energy without entropy =    -1007.91268879  energy(sigma->0) =    -1007.94163301
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.3014
    SETDIJ:  cpu time      3.7079: real time      3.7098
     EDDAV:  cpu time     27.8432: real time     27.8613
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.9105: real time     31.9518

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.6736874E+01  (-0.7819849E+01)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -15.5048210 magnetization      -0.0014117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11366.18142072
  -exchange      EXHF   =      2067.97912870
  -V(xc)+E(xc)   XCENC  =      1531.45731759
  PAW double counting   =     62220.87628747   -61616.75793244
  entropy T*S    EENTRO =        -0.00650907
  eigenvalues    EBANDS =     -4686.65444941
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.70745132 eV

  energy without entropy =    -1014.70094225  energy(sigma->0) =    -1014.70419679
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2961
    SETDIJ:  cpu time      3.6936: real time      3.6954
     EDDAV:  cpu time     26.8325: real time     26.8513
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9040: real time     30.9247

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.6194513E+01  (-0.1113688E+02)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.4971679 magnetization      -0.0084719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11367.13193640
  -exchange      EXHF   =      2072.51403317
  -V(xc)+E(xc)   XCENC  =      1531.78934857
  PAW double counting   =     62237.73836905   -61634.44137492
  entropy T*S    EENTRO =        -0.05130733
  eigenvalues    EBANDS =     -4683.51019679
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.51293808 eV

  energy without entropy =    -1008.46163075  energy(sigma->0) =    -1008.48728442
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2951
    SETDIJ:  cpu time      3.6916: real time      3.6935
     EDDAV:  cpu time     27.8391: real time     27.8566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0904: real time      0.0904
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.9045: real time     31.9382

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.6533154E+01  (-0.1036701E+02)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -15.4237416 magnetization       0.0134159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11366.09812969
  -exchange      EXHF   =      2068.88270198
  -V(xc)+E(xc)   XCENC  =      1531.63424076
  PAW double counting   =     62239.84045250   -61635.73863453
  entropy T*S    EENTRO =        -0.04791525
  eigenvalues    EBANDS =     -4688.09893473
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.04609239 eV

  energy without entropy =    -1014.99817714  energy(sigma->0) =    -1015.02213476
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2949
    SETDIJ:  cpu time      3.7069: real time      3.7085
     EDDAV:  cpu time     27.0628: real time     27.0807
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0799: real time      0.0799
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1319: real time     31.1665

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.6221777E+01  (-0.1297293E+02)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -15.4094939 magnetization      -0.0025013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11365.74582418
  -exchange      EXHF   =      2070.28932198
  -V(xc)+E(xc)   XCENC  =      1531.68195962
  PAW double counting   =     62238.93780016   -61635.66608448
  entropy T*S    EENTRO =        -0.04434141
  eigenvalues    EBANDS =     -4682.85727408
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.82431582 eV

  energy without entropy =    -1008.77997442  energy(sigma->0) =    -1008.80214512
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.7427: real time      3.7445
     EDDAV:  cpu time     27.6911: real time     27.7105
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8104: real time     31.8318

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.6072464E+01  (-0.9426752E+01)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part      -15.4730718 magnetization      -0.0099753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11366.29560491
  -exchange      EXHF   =      2068.41234449
  -V(xc)+E(xc)   XCENC  =      1531.46010622
  PAW double counting   =     62223.77939406   -61619.88225117
  entropy T*S    EENTRO =        -0.00232328
  eigenvalues    EBANDS =     -4686.94857173
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.89677976 eV

  energy without entropy =    -1014.89445648  energy(sigma->0) =    -1014.89561812
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2960
    SETDIJ:  cpu time      3.6911: real time      3.6929
     EDDAV:  cpu time     26.8260: real time     26.8451
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.8794: real time     30.9162

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.6223976E+01  (-0.1128107E+02)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.4490558 magnetization      -0.0370713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11366.57560647
  -exchange      EXHF   =      2072.53055439
  -V(xc)+E(xc)   XCENC  =      1531.78111557
  PAW double counting   =     62239.48330731   -61636.39240400
  entropy T*S    EENTRO =        -0.01482792
  eigenvalues    EBANDS =     -4684.06506920
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.67280376 eV

  energy without entropy =    -1008.65797584  energy(sigma->0) =    -1008.66538980
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2941: real time      0.2943
    SETDIJ:  cpu time      3.6923: real time      3.6939
     EDDAV:  cpu time     27.7723: real time     27.7893
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8388: real time     31.8576

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.5692999E+01  (-0.1017782E+02)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -15.3750212 magnetization      -0.0022965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11365.93701873
  -exchange      EXHF   =      2069.63111409
  -V(xc)+E(xc)   XCENC  =      1531.67398734
  PAW double counting   =     62244.06666649   -61640.10252278
  entropy T*S    EENTRO =        -0.05422310
  eigenvalues    EBANDS =     -4688.22393259
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.36580272 eV

  energy without entropy =    -1014.31157962  energy(sigma->0) =    -1014.33869117
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2954
    SETDIJ:  cpu time      3.6918: real time      3.6938
     EDDAV:  cpu time     26.9909: real time     27.0099
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0433: real time     31.0806

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.4900834E+01  (-0.1403221E+02)
 number of electron     761.9999999 magnetization      -0.0000001
 augmentation part      -15.3392510 magnetization      -0.0230379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11365.77365433
  -exchange      EXHF   =      2069.92893364
  -V(xc)+E(xc)   XCENC  =      1531.68500653
  PAW double counting   =     62242.58842224   -61639.59872006
  entropy T*S    EENTRO =        -0.05571833
  eigenvalues    EBANDS =     -4682.81936498
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.46496873 eV

  energy without entropy =    -1009.40925040  energy(sigma->0) =    -1009.43710956
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2845: real time      0.2962
    SETDIJ:  cpu time      3.7048: real time      3.7067
     EDDAV:  cpu time     27.9408: real time     27.9599
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0791: real time      0.0792
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.0119: real time     32.0446

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.5224434E+01  (-0.9555039E+01)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -15.5234986 magnetization      -0.0348568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11366.47545990
  -exchange      EXHF   =      2068.14641066
  -V(xc)+E(xc)   XCENC  =      1531.46050355
  PAW double counting   =     62224.44452487   -61620.88784202
  entropy T*S    EENTRO =        -0.03415144
  eigenvalues    EBANDS =     -4685.92351462
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.68940233 eV

  energy without entropy =    -1014.65525089  energy(sigma->0) =    -1014.67232661
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2959
    SETDIJ:  cpu time      3.6884: real time      3.6904
     EDDAV:  cpu time     27.1894: real time     27.2074
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     31.1581: real time     31.1952

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.5334229E+01  (-0.1109412E+02)
 number of electron     761.9999999 magnetization       0.0000000
 augmentation part      -15.5234986 magnetization      -0.0348568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54459.53283144
  -Hartree energ DENC   =    -11367.26180211
  -exchange      EXHF   =      2071.87698329
  -V(xc)+E(xc)   XCENC  =      1531.86333937
  PAW double counting   =     62243.31801353   -61640.01024099
  entropy T*S    EENTRO =        -0.03680200
  eigenvalues    EBANDS =     -4683.68479123
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.35517357 eV

  energy without entropy =    -1009.31837157  energy(sigma->0) =    -1009.33677257
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.5050       2 -73.3080       3 -73.2206       4 -73.5345       5 -74.0389
       6 -73.5292       7 -73.1978       8 -73.4183       9 -73.6014      10 -73.7510
      11 -73.5637      12 -72.9535      13 -73.5035      14 -73.9465      15 -73.8673
      16 -73.6835      17 -64.7544      18 -73.3103      19 -73.9069      20 -74.4228
      21 -73.1422      22 -73.2151      23 -73.4864      24 -73.7433      25 -73.2283
      26 -73.6326      27 -73.8512      28 -72.0636      29 -73.5185      30 -73.6014
      31 -73.3315      32 -73.2125      33 -61.4770      34 -61.4986      35 -61.4580
      36 -61.0298      37 -61.3859      38 -61.4873      39 -60.8975      40 -60.7440
      41 -61.2525      42 -61.5737      43 -61.2460      44 -61.1970      45 -61.0144
      46 -61.2060      47 -60.9785      48 -61.1005      49 -61.2562      50 -61.3235
      51 -61.3338      52 -60.9503      53 -61.8053      54 -61.4034      55 -61.4690
      56 -61.3934      57 -61.3598      58 -61.3731      59 -61.0575      60 -60.9019
      61 -61.0424      62 -61.0719      63 -61.3889      64 -61.5048      65 -61.5922
      66 -61.3042      67 -61.5811      68 -61.3102      69 -61.0377      70 -61.0445
      71 -61.3405      72 -61.0940      73 -61.2352      74 -61.1214      75 -61.0600
      76 -61.1636      77 -63.1167      78 -61.3916      79 -61.4537      80 -60.8333
      81 -61.4243      82 -61.9830      83 -61.2263      84 -61.0663      85 -61.0504
      86 -61.4750      87 -61.4573      88 -61.2122      89 -61.2637      90 -61.1317
      91 -61.0122      92 -61.4500      93 -61.1420      94 -60.8344      95 -61.6687



 E-fermi :   8.3404     XC(G=0):  -9.3447     alpha+bet :-16.8580

 Fermi energy:         8.2658763856

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.0107      1.00000
      2     -30.6681      1.00000
      3     -30.5977      1.00000
      4     -30.5460      1.00000
      5     -30.5287      1.00000
      6     -30.4976      1.00000
      7     -30.4337      1.00000
      8     -30.3907      1.00000
      9     -30.3715      1.00000
     10     -30.3657      1.00000
     11     -30.3599      1.00000
     12     -30.3128      1.00000
     13     -30.2653      1.00000
     14     -30.2422      1.00000
     15     -30.2192      1.00000
     16     -30.2115      1.00000
     17     -30.2046      1.00000
     18     -30.1936      1.00000
     19     -30.1635      1.00000
     20     -30.1132      1.00000
     21     -30.0824      1.00000
     22     -30.0730      1.00000
     23     -30.0189      1.00000
     24     -29.9939      1.00000
     25     -29.9786      1.00000
     26     -29.9616      1.00000
     27     -29.9440      1.00000
     28     -29.9257      1.00000
     29     -29.8741      1.00000
     30     -29.7712      1.00000
     31     -29.2557      1.00000
     32     -25.9723      1.00000
     33     -16.4919      1.00000
     34     -16.3135      1.00000
     35     -16.2282      1.00000
     36     -16.1639      1.00000
     37     -15.9963      1.00000
     38     -15.9580      1.00000
     39     -15.9509      1.00000
     40     -15.8747      1.00000
     41     -15.7919      1.00000
     42     -15.6835      1.00000
     43     -15.6528      1.00000
     44     -15.6081      1.00000
     45     -15.5967      1.00000
     46     -15.5799      1.00000
     47     -15.5367      1.00000
     48     -15.4941      1.00000
     49     -15.4318      1.00000
     50     -15.4144      1.00000
     51     -15.3796      1.00000
     52     -15.3510      1.00000
     53     -15.3349      1.00000
     54     -15.3147      1.00000
     55     -15.2983      1.00000
     56     -15.2520      1.00000
     57     -15.2355      1.00000
     58     -15.2033      1.00000
     59     -15.1598      1.00000
     60     -15.1506      1.00000
     61     -15.0867      1.00000
     62     -15.0557      1.00000
     63     -15.0404      1.00000
     64     -15.0333      1.00000
     65     -14.9618      1.00000
     66     -14.9296      1.00000
     67     -14.8783      1.00000
     68     -14.8309      1.00000
     69     -14.7217      1.00000
     70     -14.6311      1.00000
     71     -14.5945      1.00000
     72     -14.5726      1.00000
     73     -14.5121      1.00000
     74     -14.4706      1.00000
     75     -14.4213      1.00000
     76     -14.4150      1.00000
     77     -14.3601      1.00000
     78     -14.2317      1.00000
     79     -14.2286      1.00000
     80     -14.1390      1.00000
     81     -13.9918      1.00000
     82     -13.4253      1.00000
     83     -13.4080      1.00000
     84     -13.3285      1.00000
     85     -13.2868      1.00000
     86     -13.2827      1.00000
     87     -13.2583      1.00000
     88     -13.1665      1.00000
     89     -13.1021      1.00000
     90     -13.0903      1.00000
     91     -13.0674      1.00000
     92     -13.0105      1.00000
     93     -12.9334      1.00000
     94     -12.8594      1.00000
     95     -12.6313      1.00000
     96     -12.2185      1.00000
     97     -12.1493      1.00000
     98     -12.1063      1.00000
     99     -12.0804      1.00000
    100     -12.0423      1.00000
    101     -12.0145      1.00000
    102     -11.9701      1.00000
    103     -11.9472      1.00000
    104     -11.9338      1.00000
    105     -11.9090      1.00000
    106     -11.8922      1.00000
    107     -11.8594      1.00000
    108     -11.8075      1.00000
    109     -11.7897      1.00000
    110     -11.7757      1.00000
    111     -11.7549      1.00000
    112     -11.7512      1.00000
    113     -11.7234      1.00000
    114     -11.7005      1.00000
    115     -11.6696      1.00000
    116     -11.6465      1.00000
    117     -11.6317      1.00000
    118     -11.6283      1.00000
    119     -11.5882      1.00000
    120     -11.5818      1.00000
    121     -11.5692      1.00000
    122     -11.5600      1.00000
    123     -11.5385      1.00000
    124     -11.5319      1.00000
    125     -11.5172      1.00000
    126     -11.5076      1.00000
    127     -11.4887      1.00000
    128     -11.4522      1.00000
    129     -11.4505      1.00000
    130     -11.4136      1.00000
    131     -11.3852      1.00000
    132     -11.3687      1.00000
    133     -11.3564      1.00000
    134     -11.3239      1.00000
    135     -11.2793      1.00000
    136     -11.2255      1.00000
    137     -11.1712      1.00000
    138     -11.1469      1.00000
    139     -11.0744      1.00000
    140     -11.0070      1.00000
    141     -10.5203      1.00000
    142     -10.4321      1.00000
    143     -10.3556      1.00000
    144     -10.2291      1.00000
    145     -10.1063      1.00000
    146     -10.0799      1.00000
    147     -10.0247      1.00000
    148      -9.9999      1.00000
    149      -9.9453      1.00000
    150      -9.8662      1.00000
    151      -9.8330      1.00000
    152      -9.7913      1.00000
    153      -9.7428      1.00000
    154      -9.7130      1.00000
    155      -9.6935      1.00000
    156      -9.6326      1.00000
    157      -9.5589      1.00000
    158      -9.5491      1.00000
    159      -9.5075      1.00000
    160      -9.4635      1.00000
    161      -9.4176      1.00000
    162      -9.3827      1.00000
    163      -9.3731      1.00000
    164      -9.3229      1.00000
    165      -9.3063      1.00000
    166      -9.2775      1.00000
    167      -9.2516      1.00000
    168      -9.2168      1.00000
    169      -9.2059      1.00000
    170      -9.1865      1.00000
    171      -9.0931      1.00000
    172      -9.0793      1.00000
    173      -9.0503      1.00000
    174      -9.0380      1.00000
    175      -9.0143      1.00000
    176      -8.9734      1.00000
    177      -8.9595      1.00000
    178      -8.8559      1.00000
    179      -8.8473      1.00000
    180      -8.7737      1.00000
    181      -8.6744      1.00000
    182      -8.5321      1.00000
    183      -8.4291      1.00000
    184      -8.3848      1.00000
    185      -8.2570      1.00000
    186      -7.7302      1.00000
    187      -7.6953      1.00000
    188      -7.6624      1.00000
    189      -7.3492      1.00000
    190      -7.1362      1.00000
    191      -6.6120      1.00000
    192       0.1489      1.00000
    193       0.1913      1.00000
    194       0.2010      1.00000
    195       0.2178      1.00000
    196       0.2611      1.00000
    197       0.2670      1.00000
    198       0.8481      1.00000
    199       0.9104      1.00000
    200       0.9522      1.00000
    201       0.9830      1.00000
    202       1.0027      1.00000
    203       1.0177      1.00000
    204       1.0376      1.00000
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    206       1.0888      1.00000
    207       1.1025      1.00000
    208       1.1280      1.00000
    209       1.1620      1.00000
    210       1.1691      1.00000
    211       1.1867      1.00000
    212       1.1882      1.00000
    213       1.2064      1.00000
    214       1.2188      1.00000
    215       1.2536      1.00000
    216       1.2835      1.00000
    217       1.3152      1.00000
    218       1.3184      1.00000
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    220       1.3531      1.00000
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    222       1.4225      1.00000
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    242       1.7468      1.00000
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    244       1.7870      1.00000
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    333       3.8118      1.00000
    334       3.8227      1.00000
    335       3.8366      1.00000
    336       3.8768      1.00000
    337       3.8919      1.00000
    338       3.8998      1.00000
    339       3.9351      1.00000
    340       3.9742      1.00000
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    342       4.0062      1.00000
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    349       4.1407      1.00000
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    352       4.2159      1.00000
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    355       4.3037      1.00000
    356       4.3451      1.00000
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    358       4.3798      1.00000
    359       4.4085      1.00000
    360       4.4165      1.00000
    361       4.4534      1.00000
    362       4.4745      1.00000
    363       4.5179      1.00000
    364       4.5451      1.00000
    365       4.5811      1.00000
    366       4.6084      1.00000
    367       4.6310      1.00000
    368       4.6681      1.00000
    369       4.6903      1.00000
    370       4.7296      1.00000
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    377       4.9193      1.00000
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    379       5.0360      1.00000
    380       5.0591      1.00000
    381       8.2616      0.54778
    382       8.2703      0.45022
    383       8.3676      0.00200
    384       8.4427      0.00000
    385       8.4624      0.00000
    386       8.4901      0.00000
    387       8.5035      0.00000
    388       8.5177      0.00000
    389       8.5313      0.00000
    390       8.5457      0.00000
    391       8.5612      0.00000
    392       8.5694      0.00000
    393       8.5805      0.00000
    394       8.5984      0.00000
    395       8.6100      0.00000
    396       8.6229      0.00000
    397       8.6325      0.00000
    398       8.6462      0.00000
    399       8.6612      0.00000
    400       8.6810      0.00000
    401       8.6840      0.00000
    402       8.6977      0.00000
    403       8.7096      0.00000
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    406       8.7351      0.00000
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    415       8.8163      0.00000
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    419       8.8536      0.00000
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    421       8.8625      0.00000
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    450       9.0966      0.00000
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    453       9.1436      0.00000
    454       9.1513      0.00000
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    461       9.7961      0.00000
    462       9.8964      0.00000
    463      10.0954      0.00000
    464      10.1246      0.00000
 Fermi energy:         8.3403836676

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.0127      1.00000
      2     -30.6624      1.00000
      3     -30.5907      1.00000
      4     -30.5414      1.00000
      5     -30.5226      1.00000
      6     -30.4929      1.00000
      7     -30.4333      1.00000
      8     -30.3899      1.00000
      9     -30.3729      1.00000
     10     -30.3629      1.00000
     11     -30.3560      1.00000
     12     -30.3100      1.00000
     13     -30.2647      1.00000
     14     -30.2427      1.00000
     15     -30.2178      1.00000
     16     -30.2093      1.00000
     17     -30.2036      1.00000
     18     -30.1917      1.00000
     19     -30.1633      1.00000
     20     -30.1129      1.00000
     21     -30.0816      1.00000
     22     -30.0727      1.00000
     23     -30.0190      1.00000
     24     -29.9931      1.00000
     25     -29.9786      1.00000
     26     -29.9616      1.00000
     27     -29.9438      1.00000
     28     -29.9249      1.00000
     29     -29.8737      1.00000
     30     -29.7720      1.00000
     31     -29.2891      1.00000
     32     -25.9762      1.00000
     33     -16.4733      1.00000
     34     -16.3099      1.00000
     35     -16.2205      1.00000
     36     -16.1592      1.00000
     37     -15.9967      1.00000
     38     -15.9573      1.00000
     39     -15.9507      1.00000
     40     -15.8743      1.00000
     41     -15.7920      1.00000
     42     -15.6828      1.00000
     43     -15.6524      1.00000
     44     -15.6077      1.00000
     45     -15.5962      1.00000
     46     -15.5791      1.00000
     47     -15.5356      1.00000
     48     -15.4940      1.00000
     49     -15.4315      1.00000
     50     -15.4141      1.00000
     51     -15.3798      1.00000
     52     -15.3505      1.00000
     53     -15.3350      1.00000
     54     -15.3145      1.00000
     55     -15.2977      1.00000
     56     -15.2519      1.00000
     57     -15.2358      1.00000
     58     -15.2024      1.00000
     59     -15.1600      1.00000
     60     -15.1504      1.00000
     61     -15.0867      1.00000
     62     -15.0560      1.00000
     63     -15.0407      1.00000
     64     -15.0332      1.00000
     65     -14.9617      1.00000
     66     -14.9301      1.00000
     67     -14.8781      1.00000
     68     -14.8304      1.00000
     69     -14.7223      1.00000
     70     -14.6313      1.00000
     71     -14.5957      1.00000
     72     -14.5720      1.00000
     73     -14.5118      1.00000
     74     -14.4709      1.00000
     75     -14.4214      1.00000
     76     -14.4145      1.00000
     77     -14.3598      1.00000
     78     -14.2312      1.00000
     79     -14.2281      1.00000
     80     -14.1398      1.00000
     81     -13.9937      1.00000
     82     -13.4238      1.00000
     83     -13.4076      1.00000
     84     -13.3287      1.00000
     85     -13.2865      1.00000
     86     -13.2827      1.00000
     87     -13.2580      1.00000
     88     -13.1666      1.00000
     89     -13.1018      1.00000
     90     -13.0903      1.00000
     91     -13.0672      1.00000
     92     -13.0101      1.00000
     93     -12.9341      1.00000
     94     -12.8589      1.00000
     95     -12.6315      1.00000
     96     -12.2185      1.00000
     97     -12.1466      1.00000
     98     -12.1020      1.00000
     99     -12.0791      1.00000
    100     -12.0411      1.00000
    101     -12.0121      1.00000
    102     -11.9680      1.00000
    103     -11.9450      1.00000
    104     -11.9309      1.00000
    105     -11.9059      1.00000
    106     -11.8915      1.00000
    107     -11.8575      1.00000
    108     -11.8058      1.00000
    109     -11.7865      1.00000
    110     -11.7747      1.00000
    111     -11.7526      1.00000
    112     -11.7485      1.00000
    113     -11.7211      1.00000
    114     -11.6980      1.00000
    115     -11.6678      1.00000
    116     -11.6451      1.00000
    117     -11.6324      1.00000
    118     -11.6272      1.00000
    119     -11.5869      1.00000
    120     -11.5806      1.00000
    121     -11.5694      1.00000
    122     -11.5597      1.00000
    123     -11.5362      1.00000
    124     -11.5306      1.00000
    125     -11.5157      1.00000
    126     -11.5081      1.00000
    127     -11.4882      1.00000
    128     -11.4520      1.00000
    129     -11.4508      1.00000
    130     -11.4131      1.00000
    131     -11.3856      1.00000
    132     -11.3685      1.00000
    133     -11.3579      1.00000
    134     -11.3231      1.00000
    135     -11.2802      1.00000
    136     -11.2236      1.00000
    137     -11.1748      1.00000
    138     -11.1507      1.00000
    139     -11.0889      1.00000
    140     -11.0203      1.00000
    141     -10.5176      1.00000
    142     -10.4322      1.00000
    143     -10.3591      1.00000
    144     -10.2295      1.00000
    145     -10.1056      1.00000
    146     -10.0818      1.00000
    147     -10.0260      1.00000
    148      -9.9999      1.00000
    149      -9.9445      1.00000
    150      -9.8681      1.00000
    151      -9.8329      1.00000
    152      -9.7908      1.00000
    153      -9.7434      1.00000
    154      -9.7138      1.00000
    155      -9.6939      1.00000
    156      -9.6332      1.00000
    157      -9.5598      1.00000
    158      -9.5490      1.00000
    159      -9.5071      1.00000
    160      -9.4630      1.00000
    161      -9.4172      1.00000
    162      -9.3847      1.00000
    163      -9.3734      1.00000
    164      -9.3234      1.00000
    165      -9.3071      1.00000
    166      -9.2777      1.00000
    167      -9.2508      1.00000
    168      -9.2169      1.00000
    169      -9.2066      1.00000
    170      -9.1865      1.00000
    171      -9.0925      1.00000
    172      -9.0787      1.00000
    173      -9.0520      1.00000
    174      -9.0411      1.00000
    175      -9.0139      1.00000
    176      -8.9741      1.00000
    177      -8.9610      1.00000
    178      -8.8557      1.00000
    179      -8.8481      1.00000
    180      -8.7752      1.00000
    181      -8.6768      1.00000
    182      -8.5322      1.00000
    183      -8.4284      1.00000
    184      -8.3869      1.00000
    185      -8.2600      1.00000
    186      -7.7732      1.00000
    187      -7.6873      1.00000
    188      -7.6659      1.00000
    189      -7.4286      1.00000
    190      -7.1058      1.00000
    191      -6.5449      1.00000
    192       0.1495      1.00000
    193       0.1906      1.00000
    194       0.2006      1.00000
    195       0.2177      1.00000
    196       0.2610      1.00000
    197       0.2655      1.00000
    198       0.8485      1.00000
    199       0.9098      1.00000
    200       0.9484      1.00000
    201       0.9805      1.00000
    202       1.0032      1.00000
    203       1.0174      1.00000
    204       1.0372      1.00000
    205       1.0466      1.00000
    206       1.0881      1.00000
    207       1.1021      1.00000
    208       1.1286      1.00000
    209       1.1624      1.00000
    210       1.1700      1.00000
    211       1.1856      1.00000
    212       1.1884      1.00000
    213       1.2055      1.00000
    214       1.2201      1.00000
    215       1.2532      1.00000
    216       1.2825      1.00000
    217       1.3161      1.00000
    218       1.3176      1.00000
    219       1.3233      1.00000
    220       1.3527      1.00000
    221       1.3797      1.00000
    222       1.4208      1.00000
    223       1.4395      1.00000
    224       1.4443      1.00000
    225       1.4677      1.00000
    226       1.4792      1.00000
    227       1.4945      1.00000
    228       1.5101      1.00000
    229       1.5156      1.00000
    230       1.5325      1.00000
    231       1.5438      1.00000
    232       1.5519      1.00000
    233       1.5839      1.00000
    234       1.5956      1.00000
    235       1.6100      1.00000
    236       1.6222      1.00000
    237       1.6382      1.00000
    238       1.6523      1.00000
    239       1.6905      1.00000
    240       1.7144      1.00000
    241       1.7354      1.00000
    242       1.7459      1.00000
    243       1.7544      1.00000
    244       1.7897      1.00000
    245       1.8078      1.00000
    246       1.8200      1.00000
    247       1.8539      1.00000
    248       1.8854      1.00000
    249       1.8958      1.00000
    250       1.9162      1.00000
    251       1.9484      1.00000
    252       1.9569      1.00000
    253       1.9849      1.00000
    254       2.0023      1.00000
    255       2.0067      1.00000
    256       2.0449      1.00000
    257       2.0924      1.00000
    258       2.1134      1.00000
    259       2.1479      1.00000
    260       2.1586      1.00000
    261       2.1972      1.00000
    262       2.2700      1.00000
    263       2.3404      1.00000
    264       2.3670      1.00000
    265       2.3937      1.00000
    266       2.4013      1.00000
    267       2.4850      1.00000
    268       2.4899      1.00000
    269       2.5052      1.00000
    270       2.5274      1.00000
    271       2.5482      1.00000
    272       2.5754      1.00000
    273       2.5783      1.00000
    274       2.5936      1.00000
    275       2.6264      1.00000
    276       2.6791      1.00000
    277       2.7051      1.00000
    278       2.7963      1.00000
    279       2.8054      1.00000
    280       2.8390      1.00000
    281       2.8606      1.00000
    282       2.9085      1.00000
    283       2.9322      1.00000
    284       2.9371      1.00000
    285       2.9492      1.00000
    286       2.9952      1.00000
    287       3.0045      1.00000
    288       3.0242      1.00000
    289       3.0498      1.00000
    290       3.0679      1.00000
    291       3.0701      1.00000
    292       3.0997      1.00000
    293       3.1148      1.00000
    294       3.1244      1.00000
    295       3.1433      1.00000
    296       3.1636      1.00000
    297       3.1679      1.00000
    298       3.1881      1.00000
    299       3.2097      1.00000
    300       3.2259      1.00000
    301       3.2371      1.00000
    302       3.2623      1.00000
    303       3.2770      1.00000
    304       3.3128      1.00000
    305       3.3357      1.00000
    306       3.3434      1.00000
    307       3.3659      1.00000
    308       3.3803      1.00000
    309       3.3951      1.00000
    310       3.4243      1.00000
    311       3.4455      1.00000
    312       3.4502      1.00000
    313       3.4690      1.00000
    314       3.4819      1.00000
    315       3.4971      1.00000
    316       3.5069      1.00000
    317       3.5289      1.00000
    318       3.5487      1.00000
    319       3.5580      1.00000
    320       3.5824      1.00000
    321       3.5866      1.00000
    322       3.6191      1.00000
    323       3.6364      1.00000
    324       3.6530      1.00000
    325       3.6866      1.00000
    326       3.6996      1.00000
    327       3.7333      1.00000
    328       3.7437      1.00000
    329       3.7545      1.00000
    330       3.7672      1.00000
    331       3.7812      1.00000
    332       3.7944      1.00000
    333       3.8124      1.00000
    334       3.8198      1.00000
    335       3.8361      1.00000
    336       3.8778      1.00000
    337       3.8890      1.00000
    338       3.8983      1.00000
    339       3.9345      1.00000
    340       3.9746      1.00000
    341       3.9784      1.00000
    342       4.0080      1.00000
    343       4.0255      1.00000
    344       4.0382      1.00000
    345       4.0544      1.00000
    346       4.0639      1.00000
    347       4.1074      1.00000
    348       4.1197      1.00000
    349       4.1418      1.00000
    350       4.1693      1.00000
    351       4.1908      1.00000
    352       4.2142      1.00000
    353       4.2497      1.00000
    354       4.2799      1.00000
    355       4.3094      1.00000
    356       4.3460      1.00000
    357       4.3776      1.00000
    358       4.3822      1.00000
    359       4.4110      1.00000
    360       4.4184      1.00000
    361       4.4573      1.00000
    362       4.4736      1.00000
    363       4.5156      1.00000
    364       4.5460      1.00000
    365       4.5805      1.00000
    366       4.5990      1.00000
    367       4.6329      1.00000
    368       4.6698      1.00000
    369       4.6897      1.00000
    370       4.7282      1.00000
    371       4.7617      1.00000
    372       4.7746      1.00000
    373       4.7891      1.00000
    374       4.8177      1.00000
    375       4.8668      1.00000
    376       4.8730      1.00000
    377       4.9047      1.00000
    378       4.9830      1.00000
    379       5.0374      1.00000
    380       5.1489      1.00000
    381       8.2856      0.93937
    382       8.3955      0.05935
    383       8.4513      0.00085
    384       8.4594      0.00038
    385       8.4836      0.00003
    386       8.4889      0.00001
    387       8.5288      0.00000
    388       8.5415      0.00000
    389       8.5630      0.00000
    390       8.5807      0.00000
    391       8.5831      0.00000
    392       8.5984      0.00000
    393       8.6107      0.00000
    394       8.6205      0.00000
    395       8.6378      0.00000
    396       8.6507      0.00000
    397       8.6572      0.00000
    398       8.6658      0.00000
    399       8.6855      0.00000
    400       8.6937      0.00000
    401       8.7048      0.00000
    402       8.7090      0.00000
    403       8.7199      0.00000
    404       8.7278      0.00000
    405       8.7375      0.00000
    406       8.7419      0.00000
    407       8.7458      0.00000
    408       8.7548      0.00000
    409       8.7611      0.00000
    410       8.7669      0.00000
    411       8.7848      0.00000
    412       8.7898      0.00000
    413       8.7953      0.00000
    414       8.8098      0.00000
    415       8.8153      0.00000
    416       8.8187      0.00000
    417       8.8295      0.00000
    418       8.8412      0.00000
    419       8.8487      0.00000
    420       8.8506      0.00000
    421       8.8623      0.00000
    422       8.8706      0.00000
    423       8.8732      0.00000
    424       8.8884      0.00000
    425       8.8931      0.00000
    426       8.9039      0.00000
    427       8.9073      0.00000
    428       8.9226      0.00000
    429       8.9275      0.00000
    430       8.9468      0.00000
    431       8.9518      0.00000
    432       8.9590      0.00000
    433       8.9669      0.00000
    434       8.9730      0.00000
    435       8.9799      0.00000
    436       8.9852      0.00000
    437       8.9955      0.00000
    438       9.0020      0.00000
    439       9.0128      0.00000
    440       9.0179      0.00000
    441       9.0264      0.00000
    442       9.0328      0.00000
    443       9.0468      0.00000
    444       9.0517      0.00000
    445       9.0537      0.00000
    446       9.0647      0.00000
    447       9.0760      0.00000
    448       9.0826      0.00000
    449       9.0949      0.00000
    450       9.0991      0.00000
    451       9.1170      0.00000
    452       9.1262      0.00000
    453       9.1447      0.00000
    454       9.1730      0.00000
    455       9.1773      0.00000
    456       9.2121      0.00000
    457       9.2205      0.00000
    458       9.4269      0.00000
    459       9.6374      0.00000
    460       9.6461      0.00000
    461       9.7972      0.00000
    462       9.9960      0.00000
    463      10.0959      0.00000
    464      10.2795      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.725 -16.300   0.005   0.012   0.026   0.000  -0.005  -0.022
-16.300   8.052  -0.003  -0.007  -0.012   0.002   0.005   0.010
  0.005  -0.003  10.560  -0.007  -0.002  -5.304   0.007   0.003
  0.012  -0.007  -0.007  10.559   0.006   0.007  -5.303  -0.004
  0.026  -0.012  -0.002   0.006  10.558   0.003  -0.004  -5.304
  0.000   0.002  -5.304   0.007   0.003  14.045  -0.006  -0.002
 -0.005   0.005   0.007  -5.303  -0.004  -0.006  14.043   0.004
 -0.022   0.010   0.003  -0.004  -5.304  -0.002   0.004  14.045
 -0.001   0.000   0.007  -0.000   0.002  -0.005  -0.000   0.000
 -0.004   0.002   0.004   0.002  -0.000  -0.001   0.000  -0.000
  0.000  -0.000  -0.001   0.004  -0.004  -0.000  -0.001   0.003
  0.003  -0.001  -0.000   0.007   0.004  -0.000  -0.005  -0.001
 -0.001   0.000  -0.001  -0.000   0.007  -0.001  -0.000  -0.005
  0.003  -0.001  -0.014   0.000  -0.004   0.010   0.000  -0.000
  0.009  -0.003  -0.008  -0.004   0.000   0.002  -0.001   0.000
  0.000  -0.000   0.001  -0.007   0.009   0.000   0.002  -0.007
 -0.007   0.003   0.000  -0.013  -0.008   0.000   0.010   0.002
  0.001  -0.001   0.002   0.000  -0.015   0.001   0.000   0.011
 -0.002   0.001   0.013  -0.000  -0.003  -0.004   0.000   0.000
 -0.006   0.003  -0.001  -0.001  -0.002   0.002   0.000  -0.001
 -0.002   0.001   0.008  -0.000   0.000  -0.002  -0.002   0.000
  0.000  -0.000   0.002  -0.016   0.001   0.001   0.004  -0.002
  0.003  -0.001   0.000  -0.004   0.007   0.000   0.003  -0.002
  0.001  -0.000   0.001   0.001  -0.003   0.001  -0.001   0.003
 -0.004   0.002  -0.001  -0.001  -0.010   0.001   0.000   0.002
 -0.002   0.001   0.013  -0.000  -0.003  -0.004   0.000   0.000
 -0.006   0.003  -0.001  -0.001  -0.002   0.002   0.000  -0.001
 -0.002   0.001   0.007  -0.000   0.000  -0.002  -0.002   0.000
  0.000  -0.000   0.002  -0.016   0.001   0.001   0.004  -0.002
  0.003  -0.001   0.000  -0.003   0.007   0.000   0.003  -0.002
  0.001  -0.000   0.001   0.001  -0.003   0.001  -0.001   0.002
 -0.004   0.002  -0.001  -0.001  -0.010   0.001   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.728 -16.302   0.005   0.012   0.026   0.000  -0.005  -0.022
-16.302   8.054  -0.003  -0.007  -0.012   0.002   0.005   0.010
  0.005  -0.003  10.562  -0.007  -0.002  -5.306   0.007   0.002
  0.012  -0.007  -0.007  10.561   0.006   0.007  -5.304  -0.005
  0.026  -0.012  -0.002   0.006  10.559   0.002  -0.005  -5.305
  0.000   0.002  -5.306   0.007   0.002  14.046  -0.006  -0.002
 -0.005   0.005   0.007  -5.304  -0.005  -0.006  14.044   0.004
 -0.022   0.010   0.002  -0.005  -5.305  -0.002   0.004  14.046
 -0.001   0.000   0.007  -0.000   0.002  -0.005  -0.000   0.000
 -0.004   0.001   0.004   0.002  -0.000  -0.001   0.000  -0.000
  0.000  -0.000  -0.001   0.004  -0.004  -0.000  -0.001   0.003
  0.004  -0.002  -0.000   0.007   0.004  -0.000  -0.005  -0.001
 -0.001   0.000  -0.001  -0.000   0.007  -0.001  -0.000  -0.005
  0.003  -0.001  -0.014   0.000  -0.004   0.010   0.000  -0.000
  0.008  -0.003  -0.008  -0.004   0.000   0.002  -0.001   0.000
  0.000   0.000   0.001  -0.007   0.009   0.000   0.002  -0.007
 -0.007   0.003   0.000  -0.013  -0.008   0.000   0.010   0.002
  0.001  -0.001   0.002   0.000  -0.015   0.001   0.000   0.011
 -0.002   0.001   0.013  -0.000  -0.003  -0.004   0.000   0.000
 -0.006   0.003  -0.001  -0.001  -0.001   0.002   0.000  -0.001
 -0.002   0.001   0.008  -0.000   0.000  -0.002  -0.002   0.000
  0.000  -0.000   0.001  -0.016   0.001   0.001   0.004  -0.002
  0.003  -0.001   0.000  -0.003   0.007   0.000   0.003  -0.002
  0.001  -0.000   0.001   0.001  -0.003   0.001  -0.001   0.003
 -0.004   0.002  -0.001  -0.001  -0.010   0.001   0.000   0.002
 -0.002   0.001   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.006   0.003  -0.001  -0.001  -0.001   0.002   0.000  -0.001
 -0.002   0.001   0.007  -0.000   0.000  -0.002  -0.002   0.000
  0.000  -0.000   0.001  -0.016   0.001   0.001   0.004  -0.002
  0.003  -0.001   0.000  -0.003   0.007   0.000   0.003  -0.002
  0.001  -0.000   0.001   0.001  -0.003   0.001  -0.001   0.003
 -0.004   0.002  -0.001  -0.001  -0.010   0.001   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.001   0.002   0.000   0.000   0.000   0.001   0.001   0.001   0.000  -0.000  -0.000  -0.001   0.000
 -0.309   0.963   0.003   0.010   0.028   0.001  -0.002  -0.013  -0.008  -0.054  -0.003   0.051  -0.007  -0.000  -0.010  -0.001
  0.000   0.003   2.061  -0.001   0.000  -0.082   0.001   0.000   0.020   0.001  -0.008  -0.019  -0.013   0.001  -0.001  -0.000
  0.001   0.010  -0.001   2.059   0.001   0.002  -0.080  -0.001  -0.018  -0.002   0.011   0.022   0.001  -0.001  -0.001   0.001
  0.002   0.028   0.000   0.001   2.061   0.000  -0.001  -0.082  -0.006  -0.018   0.003   0.004  -0.004  -0.001  -0.000   0.000
  0.000   0.001  -0.082   0.002   0.000   0.019  -0.001  -0.000  -0.014   0.001   0.003   0.012   0.004  -0.003   0.000   0.000
  0.000  -0.002   0.001  -0.080  -0.001  -0.001   0.019   0.001   0.011   0.004  -0.002  -0.014  -0.000   0.002   0.001  -0.000
  0.000  -0.013   0.000  -0.001  -0.082  -0.000   0.001   0.019   0.005   0.011  -0.000  -0.000   0.000   0.001   0.002   0.000
  0.001  -0.008   0.020  -0.018  -0.006  -0.014   0.011   0.005   0.804   0.052   0.002  -0.048  -0.042   0.161   0.012   0.001
  0.001  -0.054   0.001  -0.002  -0.018   0.001   0.004   0.011   0.052   0.804   0.011  -0.004   0.014   0.012   0.161   0.002
  0.001  -0.003  -0.008   0.011   0.003   0.003  -0.002  -0.000   0.002   0.011   0.282  -0.002   0.001   0.000   0.002   0.051
  0.000   0.051  -0.019   0.022   0.004   0.012  -0.014  -0.000  -0.048  -0.004  -0.002   0.799   0.005  -0.010  -0.000  -0.001
 -0.000  -0.007  -0.013   0.001  -0.004   0.004  -0.000   0.000  -0.042   0.014   0.001   0.005   0.289  -0.009   0.003   0.000
 -0.000  -0.000   0.001  -0.001  -0.001  -0.003   0.002   0.001   0.161   0.012   0.000  -0.010  -0.009   0.034   0.003   0.000
 -0.001  -0.010  -0.001  -0.001  -0.000   0.000   0.001   0.002   0.012   0.161   0.002  -0.000   0.003   0.003   0.034   0.000
  0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.000   0.001   0.002   0.051  -0.001   0.000   0.000   0.000   0.009
  0.001   0.011  -0.001   0.001  -0.001   0.002  -0.003   0.000  -0.010  -0.000  -0.000   0.159   0.001  -0.002   0.000  -0.000
 -0.000  -0.001  -0.001  -0.000  -0.001   0.001   0.000  -0.000  -0.009   0.004   0.000   0.001   0.053  -0.002   0.001   0.000
  0.007  -0.132   0.252   0.001  -0.060  -0.168   0.009   0.031   0.164   0.003  -0.000  -0.151  -0.056   0.036  -0.002   0.002
 -0.002  -0.437   0.036   0.006  -0.028  -0.047  -0.002   0.035  -0.018   0.552  -0.020  -0.241   0.086  -0.007   0.123  -0.003
 -0.000  -0.085   0.181  -0.019   0.011  -0.128   0.010  -0.001   0.136   0.041  -0.060  -0.172  -0.015   0.029   0.007  -0.011
 -0.009   0.005   0.037  -0.337  -0.018  -0.031   0.220   0.027   0.262   0.025  -0.025  -0.249  -0.012   0.054   0.009  -0.004
 -0.003   0.183   0.010  -0.008   0.182  -0.001  -0.013  -0.127  -0.089  -0.174   0.147   0.058   0.007  -0.020  -0.036   0.028
  0.002   0.011   0.035  -0.003  -0.018  -0.016   0.004  -0.002   0.081  -0.110  -0.007  -0.001  -0.015   0.017  -0.024  -0.001
 -0.001  -0.244  -0.024  -0.017  -0.255   0.024   0.017   0.172  -0.034   0.271   0.048  -0.014   0.155  -0.005   0.057   0.010
 -0.008   0.141  -0.318   0.003   0.074   0.191  -0.011  -0.036  -0.177  -0.006   0.002   0.167   0.063  -0.039   0.002  -0.002
 -0.000   0.478  -0.049  -0.003   0.040   0.052   0.001  -0.039   0.014  -0.592   0.023   0.257  -0.094   0.007  -0.132   0.003
 -0.000   0.092  -0.231   0.023  -0.011   0.145  -0.011   0.001  -0.151  -0.045   0.066   0.189   0.017  -0.032  -0.008   0.012
  0.010   0.000  -0.051   0.424   0.027   0.036  -0.249  -0.031  -0.289  -0.024   0.029   0.274   0.013  -0.059  -0.010   0.005
  0.004  -0.200  -0.010   0.007  -0.232   0.001   0.014   0.144   0.096   0.191  -0.161  -0.066  -0.006   0.022   0.039  -0.030
 -0.002  -0.012  -0.041   0.004   0.019   0.018  -0.005   0.003  -0.088   0.118   0.007   0.005   0.017  -0.018   0.026   0.001
  0.000   0.269   0.031   0.023   0.321  -0.026  -0.019  -0.194   0.039  -0.297  -0.052   0.018  -0.170   0.006  -0.062  -0.010
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.001   0.002   0.001   0.000  -0.000  -0.000  -0.001   0.001  -0.003   0.001   0.001  -0.000   0.000  -0.000
  0.000   0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000
 -0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.003   0.004   0.002  -0.000  -0.003   0.000   0.001   0.000
  0.000   0.001  -0.002  -0.003   0.001   0.000   0.001  -0.000   0.001   0.002   0.002   0.001  -0.002   0.000   0.000   0.000
  0.000  -0.002   0.003   0.001  -0.001   0.000  -0.000  -0.000   0.002  -0.000  -0.003   0.001   0.000   0.000  -0.000  -0.000
  0.001  -0.004   0.003   0.002  -0.001  -0.001  -0.000   0.000  -0.000   0.001  -0.003  -0.003   0.002  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001  -0.001  -0.001   0.001  -0.001   0.000  -0.000
  0.000  -0.001   0.001  -0.002  -0.000  -0.000   0.000   0.000   0.001  -0.001   0.003  -0.001  -0.001   0.000  -0.000   0.000
 -0.000  -0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002  -0.004  -0.001   0.000   0.003  -0.000  -0.001  -0.000
 -0.000  -0.001   0.002   0.003  -0.001  -0.000  -0.001   0.000  -0.001  -0.002  -0.002  -0.001   0.002  -0.000  -0.000  -0.000
 -0.000   0.002  -0.002  -0.000   0.001  -0.000   0.000   0.000  -0.001  -0.000   0.003  -0.001  -0.000  -0.000   0.000   0.000
 -0.001   0.004  -0.003  -0.002   0.000   0.001   0.000  -0.000   0.000  -0.001   0.003   0.003  -0.002   0.000  -0.000   0.000
 -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000   0.003  -0.001   0.001   0.001  -0.001   0.000  -0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -33.08     12.34
 species Ce NT=   1 L=   0     0.990    -0.095
 species Ce NT=   1 L=   1     0.969    -0.000
 species Ce NT=   1 L=   2     0.726    -0.774
 species Ce NT=   1 L=   3     0.977     0.981
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.034   5.850   0.987   0.808   9.678
    2        2.039   5.849   1.061   0.842   9.790
    3        2.038   5.851   1.024   0.832   9.745
    4        2.039   5.848   1.019   0.819   9.725
    5        2.039   5.842   0.923   0.876   9.680
    6        2.032   5.843   0.986   0.798   9.659
    7        2.038   5.852   1.004   0.816   9.709
    8        2.041   5.845   1.020   0.856   9.762
    9        2.100   5.769   0.883   0.543   9.295
   10        2.028   5.839   0.932   0.791   9.590
   11        2.034   5.846   0.961   0.812   9.652
   12        2.044   5.852   1.058   0.861   9.815
   13        2.030   5.842   0.958   0.791   9.621
   14        2.035   5.840   0.962   0.827   9.664
   15        2.033   5.835   0.954   0.798   9.621
   16        2.033   5.838   0.951   0.845   9.666
   17        2.095   5.748   1.196   1.187  10.226
   18        2.035   5.849   0.979   0.796   9.659
   19        2.034   5.843   0.929   0.846   9.651
   20        2.081   5.823   1.008   2.007  10.919
   21        2.052   5.811   1.110   0.888   9.861
   22        2.039   5.851   1.020   0.825   9.734
   23        2.044   5.854   1.029   0.864   9.791
   24        2.031   5.841   0.924   0.833   9.629
   25        2.040   5.848   1.037   0.830   9.756
   26        2.035   5.844   1.008   0.803   9.690
   27        2.032   5.829   0.930   0.765   9.556
   28        2.052   5.817   0.824   0.539   9.233
   29        2.042   5.852   1.003   0.867   9.763
   30        2.035   5.843   0.963   0.826   9.668
   31        2.037   5.851   0.996   0.803   9.686
   32        2.039   5.846   1.009   0.837   9.730
   33        1.583   3.533   0.000   0.000   5.116
   34        1.589   3.495   0.000   0.000   5.084
   35        1.578   3.492   0.000   0.000   5.070
   36        1.579   3.511   0.000   0.000   5.090
   37        1.579   3.523   0.000   0.000   5.102
   38        1.579   3.480   0.000   0.000   5.059
   39        1.578   3.488   0.000   0.000   5.065
   40        1.576   3.487   0.000   0.000   5.063
   41        1.579   3.536   0.000   0.000   5.114
   42        1.582   3.536   0.000   0.000   5.119
   43        1.575   3.499   0.000   0.000   5.074
   44        1.576   3.464   0.000   0.000   5.040
   45        1.579   3.527   0.000   0.000   5.106
   46        1.582   3.534   0.000   0.000   5.116
   47        1.579   3.520   0.000   0.000   5.099
   48        1.579   3.514   0.000   0.000   5.093
   49        1.580   3.506   0.000   0.000   5.086
   50        1.576   3.503   0.000   0.000   5.079
   51        1.583   3.532   0.000   0.000   5.115
   52        1.580   3.498   0.000   0.000   5.079
   53        1.584   3.540   0.000   0.000   5.125
   54        1.584   3.526   0.000   0.000   5.110
   55        1.579   3.517   0.000   0.000   5.097
   56        1.578   3.509   0.000   0.000   5.087
   57        1.579   3.472   0.000   0.000   5.051
   58        1.579   3.528   0.000   0.000   5.107
   59        1.576   3.500   0.000   0.000   5.076
   60        1.574   3.464   0.000   0.000   5.038
   61        1.579   3.511   0.000   0.000   5.090
   62        1.578   3.506   0.000   0.000   5.083
   63        1.580   3.530   0.000   0.000   5.110
   64        1.582   3.543   0.000   0.000   5.125
   65        1.580   3.516   0.000   0.000   5.096
   66        1.579   3.514   0.000   0.000   5.093
   67        1.580   3.518   0.000   0.000   5.098
   68        1.582   3.522   0.000   0.000   5.105
   69        1.577   3.506   0.000   0.000   5.083
   70        1.580   3.506   0.000   0.000   5.086
   71        1.575   3.478   0.000   0.000   5.052
   72        1.579   3.513   0.000   0.000   5.092
   73        1.579   3.506   0.000   0.000   5.085
   74        1.578   3.507   0.000   0.000   5.085
   75        1.580   3.503   0.000   0.000   5.083
   76        1.578   3.507   0.000   0.000   5.085
   77        1.623   3.563   0.000   0.000   5.186
   78        1.580   3.524   0.000   0.000   5.104
   79        1.579   3.447   0.000   0.000   5.026
   80        1.586   3.513   0.000   0.000   5.098
   81        1.584   3.538   0.000   0.000   5.122
   82        1.584   3.503   0.000   0.000   5.087
   83        1.573   3.443   0.000   0.000   5.017
   84        1.581   3.515   0.000   0.000   5.097
   85        1.577   3.497   0.000   0.000   5.075
   86        1.580   3.516   0.000   0.000   5.095
   87        1.582   3.534   0.000   0.000   5.116
   88        1.579   3.521   0.000   0.000   5.101
   89        1.582   3.524   0.000   0.000   5.106
   90        1.582   3.525   0.000   0.000   5.107
   91        1.579   3.538   0.000   0.000   5.117
   92        1.578   3.510   0.000   0.000   5.088
   93        1.579   3.503   0.000   0.000   5.082
   94        1.575   3.495   0.000   0.000   5.071
   95        1.583   3.537   0.000   0.000   5.120
--------------------------------------------------
tot        164.918 407.957  31.644  27.431 631.950



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000  -0.000  -0.008  -0.008
    2       -0.000  -0.000  -0.000  -0.001  -0.001
    3       -0.000  -0.000  -0.000  -0.001  -0.001
    4        0.000  -0.000   0.000   0.001   0.001
    5        0.000   0.000   0.001  -0.051  -0.050
    6        0.000  -0.000  -0.000  -0.005  -0.005
    7       -0.000   0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000  -0.009  -0.009
    9        0.000   0.001   0.002   0.006   0.008
   10       -0.000  -0.000  -0.000   0.001   0.001
   11       -0.000  -0.000   0.000   0.002   0.002
   12        0.000  -0.000  -0.000   0.001   0.001
   13        0.000  -0.000   0.000   0.006   0.006
   14       -0.000  -0.000   0.000   0.009   0.009
   15       -0.001   0.000   0.001  -0.002  -0.002
   16        0.000   0.000   0.000  -0.033  -0.033
   17        0.003   0.001  -0.004   0.001   0.002
   18        0.000  -0.000  -0.000  -0.001  -0.001
   19       -0.000  -0.000  -0.000  -0.024  -0.024
   20        0.001  -0.001   0.005   0.105   0.111
   21        0.000   0.000   0.000   0.011   0.011
   22       -0.000  -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000   0.000   0.020   0.020
   24        0.000  -0.000   0.000  -0.016  -0.015
   25       -0.000   0.000  -0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000   0.003   0.003
   27       -0.002  -0.000   0.000   0.004   0.002
   28       -0.003  -0.003  -0.003  -0.006  -0.015
   29       -0.000  -0.000   0.000   0.015   0.015
   30       -0.000  -0.000   0.000  -0.015  -0.015
   31       -0.000  -0.000  -0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.002   0.002
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.004
   35        0.000  -0.002   0.000   0.000  -0.002
   36       -0.000   0.000   0.000   0.000   0.000
   37       -0.000  -0.001   0.000   0.000  -0.001
   38        0.000  -0.001   0.000   0.000  -0.001
   39       -0.000  -0.000   0.000   0.000  -0.000
   40       -0.000   0.000   0.000   0.000  -0.000
   41        0.000   0.001   0.000   0.000   0.001
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000  -0.000
   44        0.000  -0.002   0.000   0.000  -0.002
   45        0.000   0.001   0.000   0.000   0.001
   46        0.000  -0.000   0.000   0.000  -0.000
   47        0.000   0.001   0.000   0.000   0.001
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.001   0.000   0.000  -0.001
   50       -0.000  -0.001   0.000   0.000  -0.001
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53       -0.000  -0.001   0.000   0.000  -0.001
   54        0.000  -0.001   0.000   0.000  -0.001
   55       -0.000  -0.000   0.000   0.000  -0.000
   56        0.000  -0.000   0.000   0.000  -0.000
   57        0.000  -0.000   0.000   0.000   0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.001   0.000   0.000  -0.001
   60       -0.000  -0.000   0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000   0.000
   62        0.000  -0.000   0.000   0.000  -0.000
   63       -0.000   0.001   0.000   0.000   0.001
   64        0.000  -0.001   0.000   0.000  -0.001
   65       -0.000  -0.001   0.000   0.000  -0.001
   66        0.000  -0.000   0.000   0.000  -0.000
   67       -0.000  -0.001   0.000   0.000  -0.001
   68        0.000  -0.000   0.000   0.000  -0.000
   69       -0.000  -0.000   0.000   0.000  -0.000
   70       -0.000  -0.000   0.000   0.000  -0.000
   71       -0.000  -0.002   0.000   0.000  -0.002
   72       -0.000  -0.001   0.000   0.000  -0.001
   73       -0.000  -0.000   0.000   0.000  -0.000
   74       -0.000   0.000   0.000   0.000   0.000
   75       -0.000   0.001   0.000   0.000   0.001
   76       -0.000  -0.001   0.000   0.000  -0.001
   77        0.000  -0.007   0.000   0.000  -0.007
   78       -0.000  -0.001   0.000   0.000  -0.001
   79       -0.000  -0.002   0.000   0.000  -0.003
   80       -0.000  -0.000   0.000   0.000  -0.000
   81        0.000   0.000   0.000   0.000   0.000
   82       -0.000  -0.001   0.000   0.000  -0.001
   83        0.000   0.001   0.000   0.000   0.001
   84        0.000  -0.000   0.000   0.000  -0.000
   85       -0.000  -0.001   0.000   0.000  -0.001
   86       -0.000  -0.001   0.000   0.000  -0.001
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.001   0.000   0.000  -0.001
   89       -0.000  -0.001   0.000   0.000  -0.001
   90        0.000   0.001   0.000   0.000   0.001
   91        0.000   0.001   0.000   0.000   0.001
   92       -0.000  -0.001   0.000   0.000  -0.001
   93       -0.000  -0.001   0.000   0.000  -0.001
   94       -0.000  -0.000   0.000   0.000  -0.000
   95       -0.000  -0.001   0.000   0.000  -0.001
--------------------------------------------------
tot         -0.003  -0.029   0.004   0.014  -0.015

    CHARGE:  cpu time      0.0767: real time      0.0767
    FORLOC:  cpu time      0.0175: real time      0.0177
    FORHF :  cpu time     56.8287: real time     56.8596
    FORNL :  cpu time      0.6492: real time      0.6502
    STRESS:  cpu time      1.9514: real time      1.9530
    FORCOR:  cpu time      0.2751: real time      0.2756
    FORHAR:  cpu time      0.0274: real time      0.0275
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0013: real time      0.0013

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18183.94827-18201.66336-18074.32601  -233.26948  -425.86919   231.22025
  Hartree  3796.12450  3763.87881  3828.86782  -152.12626  -181.61436   114.73479
  E(xc)   -2774.45437 -2774.30200 -2774.19020    -0.32698    -0.72215     0.48264
  Local   -1834.29792 -1782.28204 -1965.75661   382.16115   602.40270  -340.21601
  n-local   728.43975   725.59240   723.35411     4.87598     6.73065    -4.27514
  augment  -555.29528  -557.79787  -559.64838    -0.96020     0.17573    -1.71761
  Kinetic 15533.77343 15535.10180 15527.71622    -8.32750   -12.59270     2.30195
  Fock     -977.45199  -976.18044  -976.68070     4.30890     6.46978    -1.86587
  -------------------------------------------------------------------------------------
  Total      93.06194    92.51939    89.50836    -3.66439    -5.01955     0.66499
  in kB     120.64752   119.94415   116.04058    -4.75059    -6.50745     0.86211
  external pressure =      118.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.231E+02 -.250E+02 -.273E+02   0.216E+02 0.234E+02 0.208E+02   0.104E+01 -.467E-01 0.141E+00   0.143E+01 0.431E+00 0.531E+01
   0.137E+02 0.377E+02 -.280E+02   -.103E+02 -.381E+02 0.234E+02   0.182E+00 -.123E+01 -.369E+00   -.346E+01 0.438E+00 0.474E+01
   0.562E+01 0.715E+00 0.224E+02   -.129E+01 -.950E+00 -.211E+02   0.390E+00 -.143E+01 -.346E+00   -.400E+01 0.915E+00 -.123E+01
   0.314E+02 0.222E+02 -.612E+02   -.315E+02 -.185E+02 0.586E+02   -.940E+00 -.138E+01 0.129E+01   -.121E+01 -.317E+01 0.238E+01
   -.335E+02 -.110E+03 -.865E+02   0.309E+02 0.108E+03 0.809E+02   0.137E+00 -.220E+00 -.113E+01   0.291E+01 0.280E+01 0.714E+01
   0.112E+03 -.158E+02 -.114E+03   -.112E+03 0.149E+02 0.109E+03   0.556E+00 0.188E+01 -.124E+01   -.620E+00 0.252E+00 0.614E+01
   0.341E+02 -.668E+01 -.102E+02   -.335E+02 0.782E+01 0.866E+01   -.244E+00 0.752E+00 -.494E+00   -.360E+00 -.652E+00 0.181E+01
   -.371E+02 -.629E+02 0.324E+02   0.336E+02 0.697E+02 -.260E+02   0.521E+00 0.148E+01 -.226E+01   0.322E+01 -.840E+01 -.370E+01
   0.163E+03 -.241E+03 -.187E+03   -.167E+03 0.238E+03 0.191E+03   -.823E+00 0.189E+01 0.280E+01   0.496E+01 0.136E+01 -.583E+01
   0.514E+02 0.426E+02 -.116E+02   -.515E+02 -.413E+02 0.149E+02   0.964E+00 -.518E+00 -.176E+01   -.159E+01 -.205E+00 -.102E+01
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 -----------------------------------------------------------------------------------------------
   -.115E+02 0.496E+02 -.330E+02   0.279E-12 -.639E-13 -.129E-11   0.142E+02 -.140E+02 0.220E+01   -.624E+01 -.306E+02 0.303E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37188      0.09898     -0.00303         1.320258     -1.246847     -1.071688
      8.07342      2.79005     -0.05912         0.072254     -1.674037     -0.358525
      8.05381      0.09687      2.54589         0.915664     -1.233866     -0.485991
      0.10801      0.11546     10.48708        -2.632895     -1.238879      1.481307
      2.65876      2.72634     -0.00917         0.544129      0.465301      0.007816
      5.33209      5.27043      0.05960         0.102212      1.885650     -0.437569
      8.06097      8.05001     10.66350        -0.173292      1.508017     -0.456497
      2.69207     10.65456      2.67585         0.414817      0.341252     -0.303523
      5.35892      2.51784      2.59721         0.808668      0.500062      0.915273
      8.05875      5.37411      2.71305        -0.440697      0.416736      0.028432
      5.41357     10.61253      5.30609        -0.160667      0.431062      0.791971
      8.04110      2.64709      5.22314        -0.662087     -0.238190      1.691650
      8.06008      0.06508      7.89131        -0.149036     -0.610049      1.083371
     -0.09930      5.33368     -0.00221         1.053011      0.553937     -0.320312
      2.84434      8.12457      0.00770         0.172978     -0.962527      0.225534
      0.07389      2.62000      2.59986        -0.357590     -0.012628      0.228446
      2.15768      5.74632      2.97806        -0.403396      0.760701     -1.326272
      5.47254      8.06046      2.62260        -0.536517     -0.882492      0.434240
      0.00390      0.03569      5.33432        -0.614405     -0.100494     -0.263262
      2.62266      2.54209      5.47923         0.462713      0.788215     -0.545119
      5.42948      5.57123      5.58324         0.534684     -0.301142     -0.340792
      8.08522      8.15087      5.23649        -0.028623     -1.509443      1.849378
      2.68421      0.05361      8.13203         1.570428     -0.191661     -1.457287
      5.37465      2.68351      8.01265         0.243683      0.162741     -0.741875
      7.96724      5.40400      8.20389         0.959022      0.356249     -2.809054
     -0.11002      8.25864      2.52068        -0.369504      0.122630      1.305730
     -0.21926      5.38848      5.48662        -0.051820      0.824184      0.758794
      2.65959      8.24084      5.47961         0.685265     -0.745663     -0.016973
      0.02601      2.75601      7.95531        -1.602003      0.540135      0.172466
      2.61685      5.43211      8.12352         0.632612      0.534310     -0.516063
      5.39911      8.11397      8.10737         0.284647      0.215256     -0.503693
      0.08494      8.08434      8.10655        -1.863681      0.110947     -0.299050
      9.26560      4.08095      4.24331         1.216165      0.909766     -1.445946
      1.00765      7.05188      4.24170         2.753153     -2.931031     -2.343002
      1.27787      4.21270      6.71944        -0.000683     -0.478876     -0.060874
      6.69142      6.61774      3.97468         1.244498     -0.789991     -0.707267
      9.36954      9.45124      3.92295         0.666364      0.253469      0.048807
      1.43411      1.24712      3.96891        -0.565430      0.672072      0.051737
      6.64920      3.99989      6.61526        -0.091175      0.453253      0.679455
      9.28688      6.84793      6.77236         1.067305     -1.118485     -0.780653
      1.30933      9.54389      6.79694        -0.151679      0.116653     -0.646257
      9.32782      4.01922      9.42786         0.662436      0.468034      0.445347
      1.35420      6.78069      9.49667         0.141001     -0.102815      0.785902
      1.40951      4.03718      1.35955         0.696455      0.958138      1.184637
      4.04407      9.39582      3.90703        -0.191095      0.344985      0.012381
      6.83736      1.10835      3.98624        -1.081676      0.193102     -0.001340
      4.02095      6.76876      7.00102        -0.190590     -0.512183     -0.262438
      6.69066      9.33610      6.68576        -0.012861      0.967771     -0.437650
      9.39999      1.44807      6.52443         0.465229     -0.754444      0.077390
      3.97081      4.07370      9.25257         0.013204     -0.514729      0.696650
      6.70945      6.74199      9.28091        -0.282811      0.201886      0.923350
      9.48694      9.29539      9.37881         0.314614      0.845623     -0.480662
      1.33914      1.45246      9.22277         0.805676      0.190509      0.873121
      6.95438      4.19225      1.11253        -0.454646     -0.130996      1.314397
      9.40236      6.88601      1.21037         0.695714     -1.157203      0.933897
      1.37559      9.32585      1.29654         0.521706     -0.158403     -0.212018
      4.00283      1.28386      6.81892         0.032398      0.744532     -0.214006
      4.12768      9.42763      9.38693        -0.592779      0.046010      0.278421
      6.75008      1.46046      9.34460        -0.127516     -0.105689     -0.276588
      4.07922      6.70940      1.54210        -1.841098     -0.645617      0.896507
      6.82673      9.45668      1.22442        -0.647336      0.167947      0.663073
      9.32553      1.44941      1.12391         0.690903     -0.131133      0.457605
      3.91139      1.30389      1.35361        -0.203849     -0.473498     -0.352035
      6.69782      1.44239      1.30452         0.209587     -0.652894     -0.800431
      9.56695      4.04381      1.42168        -0.611222      0.698735      0.228864
      9.34980      1.33023      3.85080         1.446452      0.562677     -0.015404
      1.29378      1.27566      1.12268         0.410681      0.820864      0.940352
      4.25429      3.83596      1.21507        -1.449903      0.997066      0.051177
      6.75371      6.76555      1.23818        -0.221309     -0.272437      0.547338
      9.44017      9.55235      1.18900         0.265916     -0.216435      0.682450
      4.07440      1.24737      4.16691        -0.421763      1.114870     -0.411962
      6.82322      3.75175      3.89683        -1.565957      1.757836     -0.678301
      9.29460      6.78180      3.94893         0.212929     -0.677470     -0.380528
      6.72834      1.30166      6.57630        -0.429643     -0.079036      0.649036
      9.26466      4.05402      6.87849         0.796544      0.422578     -0.784524
      9.48468      1.31383      9.15097        -0.170076      0.158691      0.295138
      1.36946      6.58352      1.62435         1.274816     -1.150744      2.475067
      4.19026      9.40674      1.26255        -0.808189     -0.045407      0.135138
      1.18047      3.72228      4.14457         1.396792      3.284146     -1.004782
      4.44016      7.07030      4.54434        -2.774570     -1.095319     -1.507904
      6.78473      9.23682      3.96190        -0.728480      1.094636     -0.393650
      1.30590      1.42173      6.70450         0.279947     -0.090085     -0.620618
      4.02087      4.01622      6.56022        -0.637506     -0.040488     -0.643952
      6.75448      6.83242      6.64903        -0.696458     -0.867758      0.425241
      9.33976      9.43228      6.70737         0.631174      0.839153     -0.826213
      4.09676      1.34179      9.46192        -0.778492      0.712429     -0.073443
      6.69970      4.08768      9.34981        -0.943141     -0.409572     -0.116243
      9.36516      6.70577      9.37988         0.430963     -0.848911      0.289050
      1.38320      9.56015      3.94731        -0.755398     -1.123392      0.552973
      1.30954      6.90642      6.85781         0.364850     -1.051682     -0.524068
      4.01923      9.46511      6.74192         0.023625     -0.286023     -0.279144
      1.25294      4.11860      9.36717         0.167671     -0.374559      0.555293
      4.09601      6.73041      9.55619        -0.592948      0.171892      0.334943
      6.79340      9.51422      9.34905        -0.321609     -0.183369     -0.241412
      1.50314      9.48450      9.39263        -0.287718     -0.268114      0.317716
 -----------------------------------------------------------------------------------
    total drift:                                1.242652      0.085234      1.175359


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.35517357 eV

  energy  without entropy=    -1009.31837157  energy(sigma->0) =    -1009.33677257

 d Force = 0.1978666E-01[ 0.165E-01, 0.231E-01]  d Energy =-0.1493476E+01 0.151E+01
 d Force = 0.5148777E+01[ 0.494E+01, 0.535E+01]  d Ewald  = 0.5148771E+01 0.572E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9696: real time      3.9717


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0319: real time      0.1035
    FEWALD:  cpu time      0.0066: real time      0.0068

 real space projection operators:
  total allocation   :      64563.12 KBytes
  max/ min on nodes  :       4804.50       3670.69

    ORTHCH:  cpu time      0.2126: real time      0.2126
     LOOP+:  cpu time   1323.0064: real time   1324.3691


--------------------------------------- Ionic step       14  -------------------------------------------




--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2709: real time      0.2711
    SETDIJ:  cpu time      3.6885: real time      3.6906
     EDDAV:  cpu time     26.8903: real time     26.9096
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9303: real time     30.9519

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.3286877E+02  (-0.1644258E+03)
 number of electron     761.9999981 magnetization      -0.0000000
 augmentation part      -14.9206702 magnetization      -0.0299224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11206.87159163
  -exchange      EXHF   =      2064.95741468
  -V(xc)+E(xc)   XCENC  =      1531.30154911
  PAW double counting   =     62240.87433583   -61637.04547357
  entropy T*S    EENTRO =        -0.04399820
  eigenvalues    EBANDS =     -4659.75453560
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -981.82063030 eV

  energy without entropy =     -981.77663210  energy(sigma->0) =     -981.79863120
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2965: real time      0.2967
    SETDIJ:  cpu time      3.6915: real time      3.6933
     EDDAV:  cpu time     27.1864: real time     27.2046
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2566: real time     31.2769

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.2782084E+02  (-0.3048904E+02)
 number of electron     761.9999970 magnetization       0.0000000
 augmentation part      -15.4510817 magnetization      -0.0331283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11168.04799674
  -exchange      EXHF   =      2060.65832966
  -V(xc)+E(xc)   XCENC  =      1529.01743318
  PAW double counting   =     62502.22425422   -61901.10659983
  entropy T*S    EENTRO =        -0.06181821
  eigenvalues    EBANDS =     -4717.08673695
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.64146558 eV

  energy without entropy =    -1009.57964737  energy(sigma->0) =    -1009.61055648
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2859: real time      0.3008
    SETDIJ:  cpu time      3.7029: real time      3.7046
     EDDAV:  cpu time     28.1786: real time     28.1986
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2492: real time     32.2858

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.3267650E+01  (-0.6284084E+01)
 number of electron     761.9999963 magnetization       0.0000000
 augmentation part      -15.6236975 magnetization      -0.0001351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11194.14284434
  -exchange      EXHF   =      2072.45929742
  -V(xc)+E(xc)   XCENC  =      1530.79335032
  PAW double counting   =     62531.61012626   -61928.49181139
  entropy T*S    EENTRO =        -0.05324985
  eigenvalues    EBANDS =     -4709.84565328
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.90911578 eV

  energy without entropy =    -1012.85586594  energy(sigma->0) =    -1012.88249086
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2967
    SETDIJ:  cpu time      3.7194: real time      3.7207
     EDDAV:  cpu time     28.1185: real time     28.1389
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2010: real time     32.2382

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.2916506E+01  (-0.2018868E+01)
 number of electron     761.9999959 magnetization       0.0000000
 augmentation part      -15.9570909 magnetization       0.0629660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11206.43569475
  -exchange      EXHF   =      2072.02286967
  -V(xc)+E(xc)   XCENC  =      1531.81711204
  PAW double counting   =     62501.52801790   -61896.96252418
  entropy T*S    EENTRO =        -0.02941822
  eigenvalues    EBANDS =     -4696.69464173
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.99261019 eV

  energy without entropy =    -1009.96319197  energy(sigma->0) =    -1009.97790108
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2954
    SETDIJ:  cpu time      3.7031: real time      3.7050
     EDDAV:  cpu time     28.1822: real time     28.2035
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2474: real time     32.2852

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.4815643E+00  (-0.1469572E+01)
 number of electron     761.9999957 magnetization      -0.0000000
 augmentation part      -15.7310474 magnetization       0.0700481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11202.19702423
  -exchange      EXHF   =      2070.66102543
  -V(xc)+E(xc)   XCENC  =      1531.91519252
  PAW double counting   =     62469.36444137   -61863.78038600
  entropy T*S    EENTRO =        -0.02466328
  eigenvalues    EBANDS =     -4701.17442942
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.47417453 eV

  energy without entropy =    -1010.44951125  energy(sigma->0) =    -1010.46184289
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2954
    SETDIJ:  cpu time      3.7042: real time      3.7062
     EDDAV:  cpu time     27.3413: real time     27.3620
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4208: real time     31.4436

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.4499742E+00  (-0.7839959E+01)
 number of electron     761.9999956 magnetization       0.0000001
 augmentation part      -15.4719188 magnetization      -0.0104083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11191.44407862
  -exchange      EXHF   =      2069.46986852
  -V(xc)+E(xc)   XCENC  =      1531.40602922
  PAW double counting   =     62456.29310880   -61851.45617803
  entropy T*S    EENTRO =        -0.00905610
  eigenvalues    EBANDS =     -4709.94551160
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.92414874 eV

  energy without entropy =    -1010.91509263  energy(sigma->0) =    -1010.91962069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2962
    SETDIJ:  cpu time      3.7022: real time      3.7035
     EDDAV:  cpu time     27.3577: real time     27.3773
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4221: real time     31.4580

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.2076213E+01  (-0.9013169E+01)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -15.4511837 magnetization       0.0141682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11190.84360290
  -exchange      EXHF   =      2069.68458525
  -V(xc)+E(xc)   XCENC  =      1531.07791966
  PAW double counting   =     62460.52861438   -61856.03143995
  entropy T*S    EENTRO =        -0.04419296
  eigenvalues    EBANDS =     -4712.13391384
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.00036128 eV

  energy without entropy =    -1012.95616832  energy(sigma->0) =    -1012.97826480
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2960
    SETDIJ:  cpu time      3.6937: real time      3.6955
     EDDAV:  cpu time     27.4482: real time     27.4694
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5029: real time     31.5424

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2319810E+01  (-0.2204898E+01)
 number of electron     761.9999955 magnetization       0.0000001
 augmentation part      -15.7131776 magnetization       0.0682379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11195.14750967
  -exchange      EXHF   =      2069.55047759
  -V(xc)+E(xc)   XCENC  =      1531.35850353
  PAW double counting   =     62456.93854844   -61852.23141427
  entropy T*S    EENTRO =        -0.03137628
  eigenvalues    EBANDS =     -4705.87944997
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.68055155 eV

  energy without entropy =    -1010.64917527  energy(sigma->0) =    -1010.66486341
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2951
    SETDIJ:  cpu time      3.7128: real time      3.7143
     EDDAV:  cpu time     27.8452: real time     27.8633
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.9189: real time     31.9534

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.3459891E+00  (-0.2458285E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.7314098 magnetization       0.0633069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11199.36097894
  -exchange      EXHF   =      2071.34303173
  -V(xc)+E(xc)   XCENC  =      1531.76854289
  PAW double counting   =     62459.76527214   -61854.46620011
  entropy T*S    EENTRO =        -0.02632344
  eigenvalues    EBANDS =     -4704.81155398
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.02654065 eV

  energy without entropy =    -1011.00021721  energy(sigma->0) =    -1011.01337893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2950
    SETDIJ:  cpu time      3.6913: real time      3.6926
     EDDAV:  cpu time     27.4938: real time     27.5115
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5466: real time     31.5799

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.9807097E-02  (-0.9012469E+01)
 number of electron     761.9999954 magnetization       0.0000001
 augmentation part      -15.3681262 magnetization       0.0039674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11197.46672649
  -exchange      EXHF   =      2071.65131453
  -V(xc)+E(xc)   XCENC  =      1531.77006178
  PAW double counting   =     62457.43192072   -61852.62350708
  entropy T*S    EENTRO =        -0.03055973
  eigenvalues    EBANDS =     -4706.53052054
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.03634774 eV

  energy without entropy =    -1011.00578801  energy(sigma->0) =    -1011.02106788
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2954
    SETDIJ:  cpu time      3.7004: real time      3.7022
     EDDAV:  cpu time     27.3576: real time     27.3747
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4326: real time     31.4517

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2660908E+01  (-0.9437855E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.3423586 magnetization       0.0204347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11197.18993117
  -exchange      EXHF   =      2069.16129521
  -V(xc)+E(xc)   XCENC  =      1531.33386514
  PAW double counting   =     62457.42569409   -61853.33802417
  entropy T*S    EENTRO =        -0.02544657
  eigenvalues    EBANDS =     -4705.82637785
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.69725624 eV

  energy without entropy =    -1013.67180966  energy(sigma->0) =    -1013.68453295
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2976
    SETDIJ:  cpu time      3.7016: real time      3.7031
     EDDAV:  cpu time     26.9041: real time     26.9223
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9664: real time     31.0040

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.2593988E+01  (-0.5506449E+01)
 number of electron     761.9999954 magnetization       0.0000001
 augmentation part      -15.5929051 magnetization       0.0371415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11196.25944586
  -exchange      EXHF   =      2069.58072794
  -V(xc)+E(xc)   XCENC  =      1531.37005384
  PAW double counting   =     62459.88629376   -61855.69968752
  entropy T*S    EENTRO =        -0.03958096
  eigenvalues    EBANDS =     -4704.70329831
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.10326803 eV

  energy without entropy =    -1011.06368707  energy(sigma->0) =    -1011.08347755
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2963: real time      0.2970
    SETDIJ:  cpu time      3.6994: real time      3.7007
     EDDAV:  cpu time     27.6586: real time     27.6770
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7354: real time     31.7559

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.3734339E-01  (-0.2607159E+01)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.7449799 magnetization      -0.0068154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11201.47185487
  -exchange      EXHF   =      2070.61596886
  -V(xc)+E(xc)   XCENC  =      1531.75879764
  PAW double counting   =     62465.28266335   -61860.49312279
  entropy T*S    EENTRO =        -0.03229109
  eigenvalues    EBANDS =     -4701.56244161
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.14061143 eV

  energy without entropy =    -1011.10832034  energy(sigma->0) =    -1011.12446588
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2957
    SETDIJ:  cpu time      3.6927: real time      3.6945
     EDDAV:  cpu time     27.5000: real time     27.5172
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5531: real time     31.5886

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.9878549E+00  (-0.3399015E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.5290517 magnetization       0.0232078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11203.17993210
  -exchange      EXHF   =      2072.15617905
  -V(xc)+E(xc)   XCENC  =      1532.01198035
  PAW double counting   =     62467.02911963   -61861.99264469
  entropy T*S    EENTRO =        -0.02885812
  eigenvalues    EBANDS =     -4700.91026972
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.15275654 eV

  energy without entropy =    -1010.12389841  energy(sigma->0) =    -1010.13832747
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2956
    SETDIJ:  cpu time      3.6910: real time      3.6927
     EDDAV:  cpu time     27.2935: real time     27.3116
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3482: real time     31.3815

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.1805830E+01  (-0.9899378E+01)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.4168031 magnetization       0.0101546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11202.99812878
  -exchange      EXHF   =      2070.51895397
  -V(xc)+E(xc)   XCENC  =      1531.65062544
  PAW double counting   =     62467.12037075   -61862.88470234
  entropy T*S    EENTRO =        -0.05145467
  eigenvalues    EBANDS =     -4700.07591959
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.95858614 eV

  energy without entropy =    -1011.90713147  energy(sigma->0) =    -1011.93285880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2849: real time      0.2955
    SETDIJ:  cpu time      3.7127: real time      3.7149
     EDDAV:  cpu time     27.3430: real time     27.3629
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0780: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4208: real time     31.4540

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.1654138E+01  (-0.8204084E+01)
 number of electron     761.9999954 magnetization       0.0000001
 augmentation part      -15.4802974 magnetization      -0.0207026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11198.76430813
  -exchange      EXHF   =      2068.47203403
  -V(xc)+E(xc)   XCENC  =      1531.34765094
  PAW double counting   =     62464.66805706   -61860.48759884
  entropy T*S    EENTRO =        -0.01167051
  eigenvalues    EBANDS =     -4703.59855775
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.61272413 eV

  energy without entropy =    -1013.60105362  energy(sigma->0) =    -1013.60688888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2933
    SETDIJ:  cpu time      3.7092: real time      3.7110
     EDDAV:  cpu time     26.5619: real time     26.5814
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0893: real time      0.0893
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6425: real time     30.6777

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.2213868E+01  (-0.9006121E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.4421785 magnetization       0.0181690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11202.54635471
  -exchange      EXHF   =      2071.52248717
  -V(xc)+E(xc)   XCENC  =      1531.50204594
  PAW double counting   =     62472.02386702   -61867.71936730
  entropy T*S    EENTRO =        -0.03424209
  eigenvalues    EBANDS =     -4700.90896162
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.39885651 eV

  energy without entropy =    -1011.36461442  energy(sigma->0) =    -1011.38173546
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.7040: real time      3.7060
     EDDAV:  cpu time     26.7607: real time     26.7782
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8408: real time     30.8604

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.1836948E+01  (-0.1006750E+02)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.3776847 magnetization      -0.0204000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11199.98512328
  -exchange      EXHF   =      2070.00928867
  -V(xc)+E(xc)   XCENC  =      1531.51156853
  PAW double counting   =     62475.73182343   -61871.70278771
  entropy T*S    EENTRO =        -0.01625364
  eigenvalues    EBANDS =     -4703.54598961
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.23580454 eV

  energy without entropy =    -1013.21955089  energy(sigma->0) =    -1013.22767772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2961
    SETDIJ:  cpu time      3.7131: real time      3.7148
     EDDAV:  cpu time     26.7761: real time     26.7939
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0813: real time      0.0813
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8526: real time     30.8886

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.1905450E+01  (-0.1027277E+02)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.4866510 magnetization      -0.0183110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11203.24079640
  -exchange      EXHF   =      2071.11015872
  -V(xc)+E(xc)   XCENC  =      1531.54816755
  PAW double counting   =     62481.70142947   -61878.17700813
  entropy T*S    EENTRO =        -0.04464534
  eigenvalues    EBANDS =     -4698.98932981
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.33035485 eV

  energy without entropy =    -1011.28570951  energy(sigma->0) =    -1011.30803218
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2951
    SETDIJ:  cpu time      3.6894: real time      3.6913
     EDDAV:  cpu time     27.9539: real time     27.9715
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0022: real time     32.0382

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.7131394E+00  (-0.3031618E+01)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.6529899 magnetization      -0.0181594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11202.08920305
  -exchange      EXHF   =      2068.97093783
  -V(xc)+E(xc)   XCENC  =      1531.54586610
  PAW double counting   =     62476.90322893   -61872.60944777
  entropy T*S    EENTRO =        -0.04372109
  eigenvalues    EBANDS =     -4699.48282432
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.04349429 eV

  energy without entropy =    -1011.99977320  energy(sigma->0) =    -1012.02163374
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2958
    SETDIJ:  cpu time      3.7043: real time      3.7061
     EDDAV:  cpu time     27.0857: real time     27.1036
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1509: real time     31.1867

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.1260934E+01  (-0.9922225E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.4985521 magnetization      -0.0241179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11206.43515867
  -exchange      EXHF   =      2071.86276408
  -V(xc)+E(xc)   XCENC  =      1531.78278700
  PAW double counting   =     62488.12262236   -61883.86621154
  entropy T*S    EENTRO =        -0.04245838
  eigenvalues    EBANDS =     -4696.96857426
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.78256033 eV

  energy without entropy =    -1010.74010196  energy(sigma->0) =    -1010.76133114
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2937
    SETDIJ:  cpu time      3.6959: real time      3.6979
     EDDAV:  cpu time     27.0729: real time     27.0905
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1280: real time     31.1627

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3959255E+01  (-0.1069525E+02)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.1885358 magnetization      -0.0225782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11199.89977847
  -exchange      EXHF   =      2069.49430677
  -V(xc)+E(xc)   XCENC  =      1531.56426696
  PAW double counting   =     62487.56552639   -61883.51583354
  entropy T*S    EENTRO =        -0.02887338
  eigenvalues    EBANDS =     -4704.68309948
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.74181567 eV

  energy without entropy =    -1014.71294230  energy(sigma->0) =    -1014.72737899
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2961
    SETDIJ:  cpu time      3.6927: real time      3.6941
     EDDAV:  cpu time     26.5830: real time     26.6002
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0808: real time      0.0808
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6546: real time     30.6737

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.3217028E+01  (-0.1163333E+02)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.4118016 magnetization      -0.0164803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11200.09600872
  -exchange      EXHF   =      2069.51608841
  -V(xc)+E(xc)   XCENC  =      1531.29718759
  PAW double counting   =     62487.27745068   -61884.45162456
  entropy T*S    EENTRO =        -0.07987491
  eigenvalues    EBANDS =     -4699.74967513
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.52478755 eV

  energy without entropy =    -1011.44491264  energy(sigma->0) =    -1011.48485010
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2955
    SETDIJ:  cpu time      3.6996: real time      3.7013
     EDDAV:  cpu time     28.1442: real time     28.1647
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2054: real time     32.2424

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1809232E+01  (-0.4643720E+01)
 number of electron     761.9999954 magnetization       0.0000001
 augmentation part      -15.5831181 magnetization      -0.0053197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11200.42858698
  -exchange      EXHF   =      2068.40009339
  -V(xc)+E(xc)   XCENC  =      1531.29106752
  PAW double counting   =     62484.89057282   -61880.98731768
  entropy T*S    EENTRO =        -0.03904070
  eigenvalues    EBANDS =     -4701.22247726
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.33401981 eV

  energy without entropy =    -1013.29497911  energy(sigma->0) =    -1013.31449946
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2959
    SETDIJ:  cpu time      3.7116: real time      3.7128
     EDDAV:  cpu time     26.6502: real time     26.6695
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7377: real time     30.7589

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.2610774E+01  (-0.1048339E+02)
 number of electron     761.9999953 magnetization      -0.0000001
 augmentation part      -15.4950334 magnetization       0.0017935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11207.25374249
  -exchange      EXHF   =      2072.24884853
  -V(xc)+E(xc)   XCENC  =      1531.77016076
  PAW double counting   =     62496.86953760   -61892.91209367
  entropy T*S    EENTRO =        -0.04907807
  eigenvalues    EBANDS =     -4696.15854706
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.72324533 eV

  energy without entropy =    -1010.67416726  energy(sigma->0) =    -1010.69870630
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2959
    SETDIJ:  cpu time      3.7011: real time      3.7030
     EDDAV:  cpu time     27.1294: real time     27.1477
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0928: real time      0.0928
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     31.2079: real time     31.2424

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3660570E+01  (-0.8982198E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.3154147 magnetization      -0.0039445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11201.80657640
  -exchange      EXHF   =      2069.26306997
  -V(xc)+E(xc)   XCENC  =      1531.64190344
  PAW double counting   =     62490.97937035   -61886.96554374
  entropy T*S    EENTRO =        -0.03181978
  eigenvalues    EBANDS =     -4702.22588779
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.38381487 eV

  energy without entropy =    -1014.35199509  energy(sigma->0) =    -1014.36790498
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2843: real time      0.2977
    SETDIJ:  cpu time      3.6876: real time      3.6891
     EDDAV:  cpu time     26.4907: real time     26.5096
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0809: real time      0.0809
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.5461: real time     30.5800

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) : 0.3216714E+01  (-0.1183843E+02)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.4250141 magnetization       0.0223951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11202.27674346
  -exchange      EXHF   =      2070.33003692
  -V(xc)+E(xc)   XCENC  =      1531.48824877
  PAW double counting   =     62491.43645686   -61888.42108546
  entropy T*S    EENTRO =        -0.05399431
  eigenvalues    EBANDS =     -4698.43168890
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.16710050 eV

  energy without entropy =    -1011.11310619  energy(sigma->0) =    -1011.14010335
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2958
    SETDIJ:  cpu time      3.6984: real time      3.7002
     EDDAV:  cpu time     27.6127: real time     27.6303
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0781: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6722: real time     31.7071

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.2372267E+01  (-0.5697389E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.4138605 magnetization       0.0113587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11198.46565160
  -exchange      EXHF   =      2068.95740129
  -V(xc)+E(xc)   XCENC  =      1531.42321964
  PAW double counting   =     62485.46926746   -61881.59606905
  entropy T*S    EENTRO =        -0.03894119
  eigenvalues    EBANDS =     -4704.05026325
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.53936762 eV

  energy without entropy =    -1013.50042643  energy(sigma->0) =    -1013.51989702
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2952
    SETDIJ:  cpu time      3.6988: real time      3.7007
     EDDAV:  cpu time     26.5531: real time     26.5712
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6274: real time     30.6475

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.2760449E+01  (-0.1129405E+02)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.4792954 magnetization       0.0314728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11204.48349331
  -exchange      EXHF   =      2071.40398347
  -V(xc)+E(xc)   XCENC  =      1531.67141297
  PAW double counting   =     62497.64527688   -61893.94733735
  entropy T*S    EENTRO =        -0.02222858
  eigenvalues    EBANDS =     -4697.80820130
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.77891814 eV

  energy without entropy =    -1010.75668956  energy(sigma->0) =    -1010.76780385
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2960
    SETDIJ:  cpu time      3.7016: real time      3.7029
     EDDAV:  cpu time     26.9610: real time     26.9796
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0382: real time     31.0588

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.3200304E+01  (-0.9128557E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.2930501 magnetization       0.0133913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11200.46198486
  -exchange      EXHF   =      2069.97260247
  -V(xc)+E(xc)   XCENC  =      1531.60455659
  PAW double counting   =     62496.15202348   -61892.17462293
  entropy T*S    EENTRO =        -0.02284808
  eigenvalues    EBANDS =     -4703.81061791
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.97922216 eV

  energy without entropy =    -1013.95637408  energy(sigma->0) =    -1013.96779812
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2842: real time      0.2961
    SETDIJ:  cpu time      3.7014: real time      3.7027
     EDDAV:  cpu time     26.6431: real time     26.6622
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0804: real time      0.0804
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7117: real time     30.7441

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.3554691E+01  (-0.1150889E+02)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.3952032 magnetization       0.0277741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11202.98610554
  -exchange      EXHF   =      2071.02576225
  -V(xc)+E(xc)   XCENC  =      1531.56002264
  PAW double counting   =     62499.05048127   -61896.09364522
  entropy T*S    EENTRO =        -0.06398227
  eigenvalues    EBANDS =     -4697.67873336
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.42453115 eV

  energy without entropy =    -1010.36054888  energy(sigma->0) =    -1010.39254002
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.6927: real time      3.6945
     EDDAV:  cpu time     27.8777: real time     27.8959
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.9463: real time     31.9664

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.3068212E+01  (-0.5056975E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.4759912 magnetization       0.0317979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11199.95849888
  -exchange      EXHF   =      2068.53108038
  -V(xc)+E(xc)   XCENC  =      1531.48859900
  PAW double counting   =     62492.86105467   -61888.99178431
  entropy T*S    EENTRO =        -0.06415559
  eigenvalues    EBANDS =     -4702.12070796
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.49274361 eV

  energy without entropy =    -1013.42858802  energy(sigma->0) =    -1013.46066581
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2961
    SETDIJ:  cpu time      3.7000: real time      3.7019
     EDDAV:  cpu time     26.9248: real time     26.9433
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9844: real time     31.0223

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.2116213E+01  (-0.1258672E+02)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.4902923 magnetization       0.0240856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11205.12416235
  -exchange      EXHF   =      2070.69699692
  -V(xc)+E(xc)   XCENC  =      1531.64789838
  PAW double counting   =     62504.88802988   -61901.39071424
  entropy T*S    EENTRO =        -0.02451174
  eigenvalues    EBANDS =     -4696.83173643
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.37653049 eV

  energy without entropy =    -1011.35201875  energy(sigma->0) =    -1011.36427462
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2952
    SETDIJ:  cpu time      3.7030: real time      3.7050
     EDDAV:  cpu time     27.1718: real time     27.1911
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2343: real time     31.2713

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3216712E+01  (-0.9815810E+01)
 number of electron     761.9999954 magnetization       0.0000001
 augmentation part      -15.2349685 magnetization       0.0076035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11200.27198289
  -exchange      EXHF   =      2070.02605632
  -V(xc)+E(xc)   XCENC  =      1531.58841714
  PAW double counting   =     62500.82125710   -61896.85877911
  entropy T*S    EENTRO =        -0.02218145
  eigenvalues    EBANDS =     -4704.63769896
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.59324277 eV

  energy without entropy =    -1014.57106132  energy(sigma->0) =    -1014.58215205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2958
    SETDIJ:  cpu time      3.6990: real time      3.7003
     EDDAV:  cpu time     26.5253: real time     26.5435
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0804: real time      0.0804
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6024: real time     30.6224

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.3942136E+01  (-0.1111841E+02)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.4458827 magnetization       0.0488287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11202.24351968
  -exchange      EXHF   =      2070.47637868
  -V(xc)+E(xc)   XCENC  =      1531.52049063
  PAW double counting   =     62498.80082694   -61895.50148927
  entropy T*S    EENTRO =        -0.03473608
  eigenvalues    EBANDS =     -4698.43072727
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.65110697 eV

  energy without entropy =    -1010.61637089  energy(sigma->0) =    -1010.63373893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2950
    SETDIJ:  cpu time      3.6973: real time      3.6992
     EDDAV:  cpu time     27.6180: real time     27.6372
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6738: real time     31.7116

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.2520365E+01  (-0.5957205E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.4666887 magnetization       0.0271339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11199.61045571
  -exchange      EXHF   =      2069.40526312
  -V(xc)+E(xc)   XCENC  =      1531.49682187
  PAW double counting   =     62492.43249722   -61888.35340441
  entropy T*S    EENTRO =        -0.05928978
  eigenvalues    EBANDS =     -4703.24457365
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.17147228 eV

  energy without entropy =    -1013.11218250  energy(sigma->0) =    -1013.14182739
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2958
    SETDIJ:  cpu time      3.6999: real time      3.7018
     EDDAV:  cpu time     26.9851: real time     27.0035
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0628: real time     31.0832

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.1701490E+01  (-0.1320043E+02)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.4408826 magnetization       0.0348084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11205.70387677
  -exchange      EXHF   =      2071.12833429
  -V(xc)+E(xc)   XCENC  =      1531.71240366
  PAW double counting   =     62500.54138031   -61896.95460786
  entropy T*S    EENTRO =        -0.03061054
  eigenvalues    EBANDS =     -4696.92467429
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.46998212 eV

  energy without entropy =    -1011.43937158  energy(sigma->0) =    -1011.45467685
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2953
    SETDIJ:  cpu time      3.6989: real time      3.7007
     EDDAV:  cpu time     27.3030: real time     27.3203
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3628: real time     31.3973

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.2727636E+01  (-0.8834593E+01)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.2782140 magnetization       0.0031491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11201.40998881
  -exchange      EXHF   =      2069.57959261
  -V(xc)+E(xc)   XCENC  =      1531.62818722
  PAW double counting   =     62495.62941007   -61891.57218901
  entropy T*S    EENTRO =        -0.04553119
  eigenvalues    EBANDS =     -4702.76876796
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.19761798 eV

  energy without entropy =    -1014.15208680  energy(sigma->0) =    -1014.17485239
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2979
    SETDIJ:  cpu time      3.7119: real time      3.7136
     EDDAV:  cpu time     26.6729: real time     26.6924
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0804: real time      0.0804
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7489: real time     30.7869

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.3200074E+01  (-0.1264589E+02)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.4082235 magnetization      -0.0021906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11203.27501095
  -exchange      EXHF   =      2070.12383887
  -V(xc)+E(xc)   XCENC  =      1531.53550096
  PAW double counting   =     62499.86141892   -61896.80802732
  entropy T*S    EENTRO =        -0.07692296
  eigenvalues    EBANDS =     -4697.12001028
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.99754368 eV

  energy without entropy =    -1010.92062072  energy(sigma->0) =    -1010.95908220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2934
    SETDIJ:  cpu time      3.6998: real time      3.7016
     EDDAV:  cpu time     27.9600: real time     27.9789
       DOS:  cpu time      0.0016: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     31.9394: real time     31.9754

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.2407847E+01  (-0.4591279E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.4082235 magnetization      -0.0021906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54609.35128892
  -Hartree energ DENC   =    -11200.55039358
  -exchange      EXHF   =      2068.37028758
  -V(xc)+E(xc)   XCENC  =      1531.42565855
  PAW double counting   =     62494.14883833   -61890.23184014
  entropy T*S    EENTRO =        -0.05277541
  eigenvalues    EBANDS =     -4701.27683495
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.40539055 eV

  energy without entropy =    -1013.35261514  energy(sigma->0) =    -1013.37900284
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.5269       2 -73.4566       3 -73.1558       4 -73.5083       5 -73.6704
       6 -73.5700       7 -73.4548       8 -73.4189       9 -74.5479      10 -73.5108
      11 -73.7069      12 -72.8660      13 -73.6228      14 -75.3483      15 -72.2104
      16 -73.5023      17 -72.4656      18 -73.4880      19 -73.3709      20 -70.7262
      21 -73.1917      22 -73.3812      23 -73.3023      24 -73.5398      25 -73.4284
      26 -72.7870      27 -73.3046      28 -68.9840      29 -73.3027      30 -73.5295
      31 -73.5527      32 -73.5501      33 -60.9164      34 -62.0163      35 -61.4436
      36 -61.1496      37 -61.0886      38 -61.3043      39 -61.1031      40 -61.1794
      41 -61.2028      42 -61.4797      43 -61.4539      44 -61.2116      45 -61.2504
      46 -60.9606      47 -61.4121      48 -61.5557      49 -61.1393      50 -61.2514
      51 -61.4343      52 -61.4352      53 -61.3435      54 -60.9321      55 -61.4942
      56 -61.5528      57 -61.5504      58 -61.4808      59 -61.2168      60 -61.1244
      61 -61.1237      62 -61.0607      63 -61.0370      64 -61.2434      65 -61.4236
      66 -60.7470      67 -61.3280      68 -60.9803      69 -61.1575      70 -61.2345
      71 -61.2294      72 -60.6109      73 -61.1879      74 -61.4048      75 -61.0378
      76 -61.4041      77 -64.8152      78 -61.3572      79 -61.3093      80 -61.3730
      81 -61.2189      82 -61.5313      83 -61.4709      84 -61.6742      85 -61.1825
      86 -61.2410      87 -61.2113      88 -61.3082      89 -61.3093      90 -61.3090
      91 -61.4612      92 -61.3370      93 -61.5400      94 -61.3555      95 -61.3784



 E-fermi :   8.0230     XC(G=0):  -9.3483     alpha+bet :-16.8580

 Fermi energy:         8.0451026643

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.5463      1.00000
      2     -31.4262      1.00000
      3     -30.9459      1.00000
      4     -30.4347      1.00000
      5     -30.3594      1.00000
      6     -30.3200      1.00000
      7     -30.3117      1.00000
      8     -30.2787      1.00000
      9     -30.2610      1.00000
     10     -30.2586      1.00000
     11     -30.2288      1.00000
     12     -30.2152      1.00000
     13     -30.2124      1.00000
     14     -30.2054      1.00000
     15     -30.1749      1.00000
     16     -30.1669      1.00000
     17     -30.1566      1.00000
     18     -30.1463      1.00000
     19     -30.1410      1.00000
     20     -30.1258      1.00000
     21     -30.1100      1.00000
     22     -30.0817      1.00000
     23     -30.0752      1.00000
     24     -30.0667      1.00000
     25     -30.0217      1.00000
     26     -30.0066      1.00000
     27     -29.9209      1.00000
     28     -29.8622      1.00000
     29     -29.6291      1.00000
     30     -29.5882      1.00000
     31     -28.6069      1.00000
     32     -27.3628      1.00000
     33     -20.0689      1.00000
     34     -16.4472      1.00000
     35     -16.1650      1.00000
     36     -16.1354      1.00000
     37     -16.0615      1.00000
     38     -15.8646      1.00000
     39     -15.8283      1.00000
     40     -15.7803      1.00000
     41     -15.7094      1.00000
     42     -15.6244      1.00000
     43     -15.5442      1.00000
     44     -15.5291      1.00000
     45     -15.4705      1.00000
     46     -15.4502      1.00000
     47     -15.3983      1.00000
     48     -15.3764      1.00000
     49     -15.3638      1.00000
     50     -15.3145      1.00000
     51     -15.2919      1.00000
     52     -15.2856      1.00000
     53     -15.2355      1.00000
     54     -15.2252      1.00000
     55     -15.1961      1.00000
     56     -15.1806      1.00000
     57     -15.1706      1.00000
     58     -15.1374      1.00000
     59     -15.1278      1.00000
     60     -15.0872      1.00000
     61     -15.0612      1.00000
     62     -15.0445      1.00000
     63     -15.0221      1.00000
     64     -14.9710      1.00000
     65     -14.9496      1.00000
     66     -14.8873      1.00000
     67     -14.8823      1.00000
     68     -14.8283      1.00000
     69     -14.7914      1.00000
     70     -14.6725      1.00000
     71     -14.5829      1.00000
     72     -14.5063      1.00000
     73     -14.4514      1.00000
     74     -14.4342      1.00000
     75     -14.3773      1.00000
     76     -14.3302      1.00000
     77     -14.2570      1.00000
     78     -14.2274      1.00000
     79     -14.2022      1.00000
     80     -14.1754      1.00000
     81     -14.1131      1.00000
     82     -13.5362      1.00000
     83     -13.3704      1.00000
     84     -13.3536      1.00000
     85     -13.2542      1.00000
     86     -13.2336      1.00000
     87     -13.2203      1.00000
     88     -13.2049      1.00000
     89     -13.1385      1.00000
     90     -13.0532      1.00000
     91     -12.9579      1.00000
     92     -12.8922      1.00000
     93     -12.8636      1.00000
     94     -12.8546      1.00000
     95     -12.5992      1.00000
     96     -12.4421      1.00000
     97     -12.3001      1.00000
     98     -12.2251      1.00000
     99     -12.0723      1.00000
    100     -11.9926      1.00000
    101     -11.9788      1.00000
    102     -11.9555      1.00000
    103     -11.8981      1.00000
    104     -11.8858      1.00000
    105     -11.8416      1.00000
    106     -11.7964      1.00000
    107     -11.7721      1.00000
    108     -11.7665      1.00000
    109     -11.7309      1.00000
    110     -11.7138      1.00000
    111     -11.6651      1.00000
    112     -11.6507      1.00000
    113     -11.6302      1.00000
    114     -11.6135      1.00000
    115     -11.5996      1.00000
    116     -11.5895      1.00000
    117     -11.5757      1.00000
    118     -11.5574      1.00000
    119     -11.5495      1.00000
    120     -11.5351      1.00000
    121     -11.5175      1.00000
    122     -11.5072      1.00000
    123     -11.5000      1.00000
    124     -11.4682      1.00000
    125     -11.4579      1.00000
    126     -11.4514      1.00000
    127     -11.4459      1.00000
    128     -11.4200      1.00000
    129     -11.3940      1.00000
    130     -11.3746      1.00000
    131     -11.3644      1.00000
    132     -11.3005      1.00000
    133     -11.2814      1.00000
    134     -11.2651      1.00000
    135     -11.2241      1.00000
    136     -11.1812      1.00000
    137     -11.1033      1.00000
    138     -11.0443      1.00000
    139     -11.0181      1.00000
    140     -10.7642      1.00000
    141     -10.6529      1.00000
    142     -10.5428      1.00000
    143     -10.4935      1.00000
    144     -10.1567      1.00000
    145     -10.1368      1.00000
    146     -10.0535      1.00000
    147     -10.0373      1.00000
    148      -9.9931      1.00000
    149      -9.9097      1.00000
    150      -9.8604      1.00000
    151      -9.7969      1.00000
    152      -9.7942      1.00000
    153      -9.7369      1.00000
    154      -9.6674      1.00000
    155      -9.6562      1.00000
    156      -9.6136      1.00000
    157      -9.5632      1.00000
    158      -9.5216      1.00000
    159      -9.4499      1.00000
    160      -9.4427      1.00000
    161      -9.4171      1.00000
    162      -9.3876      1.00000
    163      -9.3550      1.00000
    164      -9.3369      1.00000
    165      -9.3143      1.00000
    166      -9.2707      1.00000
    167      -9.2573      1.00000
    168      -9.2041      1.00000
    169      -9.1929      1.00000
    170      -9.1556      1.00000
    171      -9.1463      1.00000
    172      -9.1099      1.00000
    173      -9.0729      1.00000
    174      -9.0401      1.00000
    175      -9.0031      1.00000
    176      -8.9625      1.00000
    177      -8.9393      1.00000
    178      -8.9050      1.00000
    179      -8.8287      1.00000
    180      -8.7830      1.00000
    181      -8.6377      1.00000
    182      -8.5444      1.00000
    183      -8.4887      1.00000
    184      -8.4469      1.00000
    185      -8.3520      1.00000
    186      -8.1881      1.00000
    187      -8.0606      1.00000
    188      -7.9855      1.00000
    189      -7.5194      1.00000
    190      -7.4838      1.00000
    191      -7.4340      1.00000
    192      -1.3023      1.00000
    193      -1.1451      1.00000
    194       0.2106      1.00000
    195       0.2284      1.00000
    196       0.2534      1.00000
    197       0.2773      1.00000
    198       0.3258      1.00000
    199       0.4045      1.00000
    200       0.4928      1.00000
    201       0.9834      1.00000
    202       1.0871      1.00000
    203       1.1138      1.00000
    204       1.1279      1.00000
    205       1.1417      1.00000
    206       1.1674      1.00000
    207       1.1834      1.00000
    208       1.1923      1.00000
    209       1.2081      1.00000
    210       1.2303      1.00000
    211       1.2469      1.00000
    212       1.2652      1.00000
    213       1.2785      1.00000
    214       1.2855      1.00000
    215       1.3000      1.00000
    216       1.3085      1.00000
    217       1.3158      1.00000
    218       1.3436      1.00000
    219       1.3478      1.00000
    220       1.3692      1.00000
    221       1.3771      1.00000
    222       1.4051      1.00000
    223       1.4140      1.00000
    224       1.4437      1.00000
    225       1.4697      1.00000
    226       1.4918      1.00000
    227       1.5094      1.00000
    228       1.5316      1.00000
    229       1.5473      1.00000
    230       1.5715      1.00000
    231       1.5763      1.00000
    232       1.5815      1.00000
    233       1.6031      1.00000
    234       1.6181      1.00000
    235       1.6274      1.00000
    236       1.6598      1.00000
    237       1.6694      1.00000
    238       1.6995      1.00000
    239       1.7209      1.00000
    240       1.7320      1.00000
    241       1.7498      1.00000
    242       1.7563      1.00000
    243       1.7813      1.00000
    244       1.7969      1.00000
    245       1.8196      1.00000
    246       1.8261      1.00000
    247       1.8390      1.00000
    248       1.8603      1.00000
    249       1.8964      1.00000
    250       1.9235      1.00000
    251       1.9301      1.00000
    252       1.9460      1.00000
    253       1.9550      1.00000
    254       1.9995      1.00000
    255       2.0105      1.00000
    256       2.0424      1.00000
    257       2.0811      1.00000
    258       2.1175      1.00000
    259       2.1281      1.00000
    260       2.1555      1.00000
    261       2.1807      1.00000
    262       2.1979      1.00000
    263       2.2358      1.00000
    264       2.2767      1.00000
    265       2.3255      1.00000
    266       2.3626      1.00000
    267       2.4035      1.00000
    268       2.4610      1.00000
    269       2.4717      1.00000
    270       2.5334      1.00000
    271       2.5553      1.00000
    272       2.5583      1.00000
    273       2.6025      1.00000
    274       2.6140      1.00000
    275       2.6521      1.00000
    276       2.6945      1.00000
    277       2.7421      1.00000
    278       2.7696      1.00000
    279       2.7986      1.00000
    280       2.8225      1.00000
    281       2.8722      1.00000
    282       2.8985      1.00000
    283       2.9404      1.00000
    284       2.9727      1.00000
    285       2.9939      1.00000
    286       3.0053      1.00000
    287       3.0367      1.00000
    288       3.0464      1.00000
    289       3.0573      1.00000
    290       3.0862      1.00000
    291       3.0957      1.00000
    292       3.1023      1.00000
    293       3.1274      1.00000
    294       3.1384      1.00000
    295       3.1544      1.00000
    296       3.1801      1.00000
    297       3.2098      1.00000
    298       3.2149      1.00000
    299       3.2242      1.00000
    300       3.2497      1.00000
    301       3.2621      1.00000
    302       3.2764      1.00000
    303       3.2900      1.00000
    304       3.3117      1.00000
    305       3.3187      1.00000
    306       3.3414      1.00000
    307       3.3469      1.00000
    308       3.3646      1.00000
    309       3.3794      1.00000
    310       3.4069      1.00000
    311       3.4221      1.00000
    312       3.4463      1.00000
    313       3.4549      1.00000
    314       3.4587      1.00000
    315       3.4877      1.00000
    316       3.5049      1.00000
    317       3.5177      1.00000
    318       3.5412      1.00000
    319       3.5595      1.00000
    320       3.5722      1.00000
    321       3.5934      1.00000
    322       3.6127      1.00000
    323       3.6230      1.00000
    324       3.6395      1.00000
    325       3.6553      1.00000
    326       3.6808      1.00000
    327       3.6834      1.00000
    328       3.7013      1.00000
    329       3.7246      1.00000
    330       3.7369      1.00000
    331       3.7439      1.00000
    332       3.7605      1.00000
    333       3.7935      1.00000
    334       3.8095      1.00000
    335       3.8415      1.00000
    336       3.8639      1.00000
    337       3.8750      1.00000
    338       3.8847      1.00000
    339       3.8948      1.00000
    340       3.9189      1.00000
    341       3.9439      1.00000
    342       3.9514      1.00000
    343       3.9652      1.00000
    344       3.9719      1.00000
    345       3.9807      1.00000
    346       4.0136      1.00000
    347       4.0311      1.00000
    348       4.0510      1.00000
    349       4.0584      1.00000
    350       4.0783      1.00000
    351       4.0976      1.00000
    352       4.1218      1.00000
    353       4.1564      1.00000
    354       4.1987      1.00000
    355       4.2217      1.00000
    356       4.2853      1.00000
    357       4.3237      1.00000
    358       4.3361      1.00000
    359       4.3639      1.00000
    360       4.3936      1.00000
    361       4.4427      1.00000
    362       4.4524      1.00000
    363       4.4743      1.00000
    364       4.4867      1.00000
    365       4.5107      1.00000
    366       4.5473      1.00000
    367       4.5668      1.00000
    368       4.6165      1.00000
    369       4.6341      1.00000
    370       4.6516      1.00000
    371       4.6719      1.00000
    372       4.7231      1.00000
    373       4.7514      1.00000
    374       4.7842      1.00000
    375       4.7872      1.00000
    376       4.8305      1.00000
    377       4.8586      1.00000
    378       4.8686      1.00000
    379       4.8954      1.00000
    380       4.9086      1.00000
    381       8.0240      0.72458
    382       8.0700      0.24087
    383       8.1095      0.03432
    384       8.1688      0.00023
    385       8.2091      0.00000
    386       8.3011      0.00000
    387       8.4826      0.00000
    388       8.5840      0.00000
    389       8.6855      0.00000
    390       8.6989      0.00000
    391       8.7179      0.00000
    392       8.7436      0.00000
    393       8.7614      0.00000
    394       8.7717      0.00000
    395       8.7800      0.00000
    396       8.7865      0.00000
    397       8.7914      0.00000
    398       8.8055      0.00000
    399       8.8096      0.00000
    400       8.8320      0.00000
    401       8.8426      0.00000
    402       8.8477      0.00000
    403       8.8585      0.00000
    404       8.8675      0.00000
    405       8.8784      0.00000
    406       8.8851      0.00000
    407       8.8946      0.00000
    408       8.9087      0.00000
    409       8.9161      0.00000
    410       8.9182      0.00000
    411       8.9274      0.00000
    412       8.9348      0.00000
    413       8.9436      0.00000
    414       8.9490      0.00000
    415       8.9538      0.00000
    416       8.9607      0.00000
    417       8.9683      0.00000
    418       8.9754      0.00000
    419       8.9831      0.00000
    420       8.9839      0.00000
    421       8.9926      0.00000
    422       8.9993      0.00000
    423       9.0058      0.00000
    424       9.0154      0.00000
    425       9.0213      0.00000
    426       9.0277      0.00000
    427       9.0291      0.00000
    428       9.0356      0.00000
    429       9.0465      0.00000
    430       9.0553      0.00000
    431       9.0697      0.00000
    432       9.0712      0.00000
    433       9.0798      0.00000
    434       9.0876      0.00000
    435       9.0918      0.00000
    436       9.0988      0.00000
    437       9.0993      0.00000
    438       9.1133      0.00000
    439       9.1197      0.00000
    440       9.1330      0.00000
    441       9.1358      0.00000
    442       9.1412      0.00000
    443       9.1716      0.00000
    444       9.1723      0.00000
    445       9.1829      0.00000
    446       9.1926      0.00000
    447       9.2081      0.00000
    448       9.2142      0.00000
    449       9.2374      0.00000
    450       9.2622      0.00000
    451       9.2790      0.00000
    452       9.2827      0.00000
    453       9.2970      0.00000
    454       9.3335      0.00000
    455       9.3370      0.00000
    456       9.3809      0.00000
    457       9.3895      0.00000
    458       9.4270      0.00000
    459       9.4889      0.00000
    460       9.4960      0.00000
    461       9.5558      0.00000
    462       9.5842      0.00000
    463       9.6468      0.00000
    464       9.7326      0.00000
 Fermi energy:         8.0229754280

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.5483      1.00000
      2     -31.4272      1.00000
      3     -30.9620      1.00000
      4     -30.4323      1.00000
      5     -30.3560      1.00000
      6     -30.3181      1.00000
      7     -30.3096      1.00000
      8     -30.2764      1.00000
      9     -30.2595      1.00000
     10     -30.2549      1.00000
     11     -30.2275      1.00000
     12     -30.2138      1.00000
     13     -30.2114      1.00000
     14     -30.2025      1.00000
     15     -30.1740      1.00000
     16     -30.1649      1.00000
     17     -30.1555      1.00000
     18     -30.1451      1.00000
     19     -30.1371      1.00000
     20     -30.1236      1.00000
     21     -30.1098      1.00000
     22     -30.0804      1.00000
     23     -30.0737      1.00000
     24     -30.0665      1.00000
     25     -30.0217      1.00000
     26     -30.0064      1.00000
     27     -29.9189      1.00000
     28     -29.8611      1.00000
     29     -29.6290      1.00000
     30     -29.5361      1.00000
     31     -28.6833      1.00000
     32     -27.3614      1.00000
     33     -20.0687      1.00000
     34     -16.4451      1.00000
     35     -16.1659      1.00000
     36     -16.1354      1.00000
     37     -16.0615      1.00000
     38     -15.8649      1.00000
     39     -15.8293      1.00000
     40     -15.7799      1.00000
     41     -15.7090      1.00000
     42     -15.6255      1.00000
     43     -15.5445      1.00000
     44     -15.5304      1.00000
     45     -15.4709      1.00000
     46     -15.4503      1.00000
     47     -15.3988      1.00000
     48     -15.3765      1.00000
     49     -15.3641      1.00000
     50     -15.3147      1.00000
     51     -15.2930      1.00000
     52     -15.2871      1.00000
     53     -15.2362      1.00000
     54     -15.2243      1.00000
     55     -15.1962      1.00000
     56     -15.1815      1.00000
     57     -15.1706      1.00000
     58     -15.1370      1.00000
     59     -15.1279      1.00000
     60     -15.0862      1.00000
     61     -15.0593      1.00000
     62     -15.0458      1.00000
     63     -15.0221      1.00000
     64     -14.9707      1.00000
     65     -14.9490      1.00000
     66     -14.8865      1.00000
     67     -14.8823      1.00000
     68     -14.8280      1.00000
     69     -14.7911      1.00000
     70     -14.6723      1.00000
     71     -14.5832      1.00000
     72     -14.5061      1.00000
     73     -14.4508      1.00000
     74     -14.4347      1.00000
     75     -14.3772      1.00000
     76     -14.3311      1.00000
     77     -14.2558      1.00000
     78     -14.2258      1.00000
     79     -14.2022      1.00000
     80     -14.1756      1.00000
     81     -14.1148      1.00000
     82     -13.5348      1.00000
     83     -13.3716      1.00000
     84     -13.3542      1.00000
     85     -13.2551      1.00000
     86     -13.2338      1.00000
     87     -13.2203      1.00000
     88     -13.2053      1.00000
     89     -13.1374      1.00000
     90     -13.0533      1.00000
     91     -12.9576      1.00000
     92     -12.8918      1.00000
     93     -12.8641      1.00000
     94     -12.8547      1.00000
     95     -12.5989      1.00000
     96     -12.4417      1.00000
     97     -12.2974      1.00000
     98     -12.2280      1.00000
     99     -12.0748      1.00000
    100     -11.9936      1.00000
    101     -11.9811      1.00000
    102     -11.9535      1.00000
    103     -11.9054      1.00000
    104     -11.8853      1.00000
    105     -11.8409      1.00000
    106     -11.7956      1.00000
    107     -11.7705      1.00000
    108     -11.7650      1.00000
    109     -11.7296      1.00000
    110     -11.7133      1.00000
    111     -11.6641      1.00000
    112     -11.6494      1.00000
    113     -11.6295      1.00000
    114     -11.6140      1.00000
    115     -11.5990      1.00000
    116     -11.5892      1.00000
    117     -11.5748      1.00000
    118     -11.5573      1.00000
    119     -11.5482      1.00000
    120     -11.5338      1.00000
    121     -11.5169      1.00000
    122     -11.5049      1.00000
    123     -11.4982      1.00000
    124     -11.4675      1.00000
    125     -11.4554      1.00000
    126     -11.4495      1.00000
    127     -11.4448      1.00000
    128     -11.4176      1.00000
    129     -11.3916      1.00000
    130     -11.3724      1.00000
    131     -11.3637      1.00000
    132     -11.2992      1.00000
    133     -11.2755      1.00000
    134     -11.2644      1.00000
    135     -11.2240      1.00000
    136     -11.1839      1.00000
    137     -11.0950      1.00000
    138     -11.0423      1.00000
    139     -11.0188      1.00000
    140     -10.7630      1.00000
    141     -10.6509      1.00000
    142     -10.5531      1.00000
    143     -10.4936      1.00000
    144     -10.1575      1.00000
    145     -10.1356      1.00000
    146     -10.0527      1.00000
    147     -10.0359      1.00000
    148      -9.9933      1.00000
    149      -9.9089      1.00000
    150      -9.8584      1.00000
    151      -9.8007      1.00000
    152      -9.7945      1.00000
    153      -9.7364      1.00000
    154      -9.6647      1.00000
    155      -9.6567      1.00000
    156      -9.6108      1.00000
    157      -9.5626      1.00000
    158      -9.5204      1.00000
    159      -9.4492      1.00000
    160      -9.4424      1.00000
    161      -9.4162      1.00000
    162      -9.3895      1.00000
    163      -9.3548      1.00000
    164      -9.3366      1.00000
    165      -9.3141      1.00000
    166      -9.2704      1.00000
    167      -9.2562      1.00000
    168      -9.2028      1.00000
    169      -9.1917      1.00000
    170      -9.1535      1.00000
    171      -9.1478      1.00000
    172      -9.1109      1.00000
    173      -9.0733      1.00000
    174      -9.0381      1.00000
    175      -9.0041      1.00000
    176      -8.9630      1.00000
    177      -8.9407      1.00000
    178      -8.9098      1.00000
    179      -8.8342      1.00000
    180      -8.7947      1.00000
    181      -8.6426      1.00000
    182      -8.5440      1.00000
    183      -8.4824      1.00000
    184      -8.4547      1.00000
    185      -8.3567      1.00000
    186      -8.1843      1.00000
    187      -8.0607      1.00000
    188      -7.9848      1.00000
    189      -7.5202      1.00000
    190      -7.4806      1.00000
    191      -7.4337      1.00000
    192      -1.3040      1.00000
    193      -1.1473      1.00000
    194       0.2106      1.00000
    195       0.2280      1.00000
    196       0.2537      1.00000
    197       0.2774      1.00000
    198       0.3264      1.00000
    199       0.4039      1.00000
    200       0.4922      1.00000
    201       0.9867      1.00000
    202       1.0865      1.00000
    203       1.1136      1.00000
    204       1.1280      1.00000
    205       1.1413      1.00000
    206       1.1664      1.00000
    207       1.1824      1.00000
    208       1.1929      1.00000
    209       1.2082      1.00000
    210       1.2303      1.00000
    211       1.2466      1.00000
    212       1.2646      1.00000
    213       1.2775      1.00000
    214       1.2844      1.00000
    215       1.2994      1.00000
    216       1.3092      1.00000
    217       1.3149      1.00000
    218       1.3433      1.00000
    219       1.3485      1.00000
    220       1.3695      1.00000
    221       1.3767      1.00000
    222       1.4034      1.00000
    223       1.4143      1.00000
    224       1.4428      1.00000
    225       1.4694      1.00000
    226       1.4914      1.00000
    227       1.5095      1.00000
    228       1.5322      1.00000
    229       1.5471      1.00000
    230       1.5723      1.00000
    231       1.5764      1.00000
    232       1.5814      1.00000
    233       1.6019      1.00000
    234       1.6174      1.00000
    235       1.6280      1.00000
    236       1.6594      1.00000
    237       1.6699      1.00000
    238       1.6995      1.00000
    239       1.7212      1.00000
    240       1.7317      1.00000
    241       1.7493      1.00000
    242       1.7558      1.00000
    243       1.7803      1.00000
    244       1.7976      1.00000
    245       1.8183      1.00000
    246       1.8264      1.00000
    247       1.8384      1.00000
    248       1.8603      1.00000
    249       1.8960      1.00000
    250       1.9232      1.00000
    251       1.9301      1.00000
    252       1.9460      1.00000
    253       1.9541      1.00000
    254       2.0006      1.00000
    255       2.0125      1.00000
    256       2.0428      1.00000
    257       2.0810      1.00000
    258       2.1179      1.00000
    259       2.1279      1.00000
    260       2.1566      1.00000
    261       2.1811      1.00000
    262       2.1976      1.00000
    263       2.2369      1.00000
    264       2.2768      1.00000
    265       2.3251      1.00000
    266       2.3624      1.00000
    267       2.4030      1.00000
    268       2.4617      1.00000
    269       2.4716      1.00000
    270       2.5330      1.00000
    271       2.5542      1.00000
    272       2.5583      1.00000
    273       2.6018      1.00000
    274       2.6150      1.00000
    275       2.6501      1.00000
    276       2.6935      1.00000
    277       2.7407      1.00000
    278       2.7666      1.00000
    279       2.7979      1.00000
    280       2.8239      1.00000
    281       2.8725      1.00000
    282       2.8981      1.00000
    283       2.9400      1.00000
    284       2.9721      1.00000
    285       2.9942      1.00000
    286       3.0049      1.00000
    287       3.0362      1.00000
    288       3.0461      1.00000
    289       3.0578      1.00000
    290       3.0866      1.00000
    291       3.0954      1.00000
    292       3.1023      1.00000
    293       3.1278      1.00000
    294       3.1380      1.00000
    295       3.1541      1.00000
    296       3.1801      1.00000
    297       3.2103      1.00000
    298       3.2158      1.00000
    299       3.2244      1.00000
    300       3.2495      1.00000
    301       3.2629      1.00000
    302       3.2766      1.00000
    303       3.2896      1.00000
    304       3.3119      1.00000
    305       3.3182      1.00000
    306       3.3398      1.00000
    307       3.3469      1.00000
    308       3.3660      1.00000
    309       3.3797      1.00000
    310       3.4057      1.00000
    311       3.4223      1.00000
    312       3.4453      1.00000
    313       3.4516      1.00000
    314       3.4590      1.00000
    315       3.4870      1.00000
    316       3.5048      1.00000
    317       3.5180      1.00000
    318       3.5415      1.00000
    319       3.5599      1.00000
    320       3.5711      1.00000
    321       3.5923      1.00000
    322       3.6124      1.00000
    323       3.6221      1.00000
    324       3.6392      1.00000
    325       3.6554      1.00000
    326       3.6798      1.00000
    327       3.6831      1.00000
    328       3.7019      1.00000
    329       3.7248      1.00000
    330       3.7355      1.00000
    331       3.7440      1.00000
    332       3.7599      1.00000
    333       3.7941      1.00000
    334       3.8087      1.00000
    335       3.8425      1.00000
    336       3.8650      1.00000
    337       3.8745      1.00000
    338       3.8831      1.00000
    339       3.8959      1.00000
    340       3.9204      1.00000
    341       3.9440      1.00000
    342       3.9507      1.00000
    343       3.9641      1.00000
    344       3.9713      1.00000
    345       3.9803      1.00000
    346       4.0149      1.00000
    347       4.0296      1.00000
    348       4.0504      1.00000
    349       4.0570      1.00000
    350       4.0782      1.00000
    351       4.0979      1.00000
    352       4.1201      1.00000
    353       4.1588      1.00000
    354       4.1992      1.00000
    355       4.2226      1.00000
    356       4.2827      1.00000
    357       4.3231      1.00000
    358       4.3337      1.00000
    359       4.3653      1.00000
    360       4.3968      1.00000
    361       4.4417      1.00000
    362       4.4529      1.00000
    363       4.4726      1.00000
    364       4.4876      1.00000
    365       4.5106      1.00000
    366       4.5469      1.00000
    367       4.5664      1.00000
    368       4.6179      1.00000
    369       4.6350      1.00000
    370       4.6533      1.00000
    371       4.6729      1.00000
    372       4.7211      1.00000
    373       4.7540      1.00000
    374       4.7859      1.00000
    375       4.7894      1.00000
    376       4.8298      1.00000
    377       4.8578      1.00000
    378       4.8691      1.00000
    379       4.8997      1.00000
    380       4.9073      1.00000
    381       8.0092      0.65137
    382       8.0381      0.33425
    383       8.1003      0.01437
    384       8.1806      0.00000
    385       8.2195      0.00000
    386       8.3438      0.00000
    387       8.4719      0.00000
    388       8.6041      0.00000
    389       8.6805      0.00000
    390       8.7075      0.00000
    391       8.7388      0.00000
    392       8.7532      0.00000
    393       8.7587      0.00000
    394       8.7630      0.00000
    395       8.7909      0.00000
    396       8.7956      0.00000
    397       8.8144      0.00000
    398       8.8175      0.00000
    399       8.8286      0.00000
    400       8.8313      0.00000
    401       8.8392      0.00000
    402       8.8522      0.00000
    403       8.8553      0.00000
    404       8.8647      0.00000
    405       8.8697      0.00000
    406       8.8862      0.00000
    407       8.8948      0.00000
    408       8.8999      0.00000
    409       8.9087      0.00000
    410       8.9167      0.00000
    411       8.9179      0.00000
    412       8.9362      0.00000
    413       8.9485      0.00000
    414       8.9497      0.00000
    415       8.9569      0.00000
    416       8.9610      0.00000
    417       8.9704      0.00000
    418       8.9763      0.00000
    419       8.9831      0.00000
    420       9.0017      0.00000
    421       9.0128      0.00000
    422       9.0138      0.00000
    423       9.0252      0.00000
    424       9.0272      0.00000
    425       9.0283      0.00000
    426       9.0390      0.00000
    427       9.0419      0.00000
    428       9.0489      0.00000
    429       9.0620      0.00000
    430       9.0671      0.00000
    431       9.0754      0.00000
    432       9.0786      0.00000
    433       9.0843      0.00000
    434       9.0941      0.00000
    435       9.1023      0.00000
    436       9.1102      0.00000
    437       9.1133      0.00000
    438       9.1310      0.00000
    439       9.1354      0.00000
    440       9.1418      0.00000
    441       9.1481      0.00000
    442       9.1535      0.00000
    443       9.1562      0.00000
    444       9.1690      0.00000
    445       9.1837      0.00000
    446       9.2056      0.00000
    447       9.2215      0.00000
    448       9.2286      0.00000
    449       9.2328      0.00000
    450       9.2575      0.00000
    451       9.2712      0.00000
    452       9.2781      0.00000
    453       9.3005      0.00000
    454       9.3036      0.00000
    455       9.3207      0.00000
    456       9.3565      0.00000
    457       9.3950      0.00000
    458       9.3980      0.00000
    459       9.4511      0.00000
    460       9.4895      0.00000
    461       9.5167      0.00000
    462       9.5858      0.00000
    463       9.6156      0.00000
    464       9.7448      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.735 -16.309   0.014   0.019   0.028  -0.009  -0.013  -0.019
-16.309   8.059  -0.007  -0.009  -0.013   0.005   0.007   0.010
  0.014  -0.007  10.565  -0.004  -0.001  -5.308   0.005   0.002
  0.019  -0.009  -0.004  10.565   0.007   0.005  -5.307  -0.006
  0.028  -0.013  -0.001   0.007  10.565   0.002  -0.006  -5.309
 -0.009   0.005  -5.308   0.005   0.002  14.046  -0.005  -0.002
 -0.013   0.007   0.005  -5.307  -0.006  -0.005  14.045   0.005
 -0.019   0.010   0.002  -0.006  -5.309  -0.002   0.005  14.047
 -0.001   0.000   0.008  -0.000   0.004  -0.004  -0.000  -0.002
 -0.002   0.001   0.005   0.004  -0.000  -0.003  -0.002  -0.000
  0.000  -0.000  -0.002   0.007  -0.005   0.001  -0.004   0.003
  0.004  -0.002  -0.000   0.008   0.005  -0.000  -0.004  -0.003
  0.000   0.000  -0.004  -0.000   0.008   0.002  -0.000  -0.005
  0.002  -0.000  -0.015   0.000  -0.007   0.009   0.000   0.004
  0.005  -0.002  -0.011  -0.007   0.000   0.006   0.004   0.000
  0.000   0.000   0.005  -0.013   0.009  -0.003   0.008  -0.005
 -0.008   0.003   0.000  -0.015  -0.010   0.000   0.009   0.006
 -0.000  -0.000   0.008   0.000  -0.016  -0.005   0.000   0.009
  0.002  -0.001   0.013  -0.000  -0.002  -0.004   0.000   0.001
 -0.003   0.002  -0.000  -0.000  -0.002   0.002   0.000  -0.000
  0.001  -0.001   0.008  -0.001   0.001  -0.002  -0.001  -0.000
 -0.003   0.002   0.002  -0.016   0.000   0.000   0.004  -0.001
  0.002  -0.001   0.001  -0.003   0.007  -0.000   0.003  -0.002
  0.001  -0.000   0.001   0.001  -0.002   0.001  -0.001   0.002
 -0.003   0.002  -0.001  -0.001  -0.010   0.000   0.000   0.002
  0.002  -0.001   0.013  -0.000  -0.002  -0.004   0.000   0.001
 -0.003   0.002  -0.000  -0.000  -0.002   0.002   0.000   0.000
  0.001  -0.001   0.008  -0.001   0.001  -0.002  -0.001  -0.000
 -0.003   0.002   0.002  -0.016   0.000   0.000   0.004  -0.001
  0.002  -0.001   0.001  -0.003   0.007  -0.000   0.003  -0.002
  0.001  -0.000   0.001   0.001  -0.002   0.001  -0.001   0.002
 -0.003   0.002  -0.001  -0.001  -0.010   0.000   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.729 -16.305   0.014   0.019   0.028  -0.009  -0.013  -0.019
-16.305   8.056  -0.007  -0.009  -0.013   0.005   0.007   0.011
  0.014  -0.007  10.564  -0.005  -0.001  -5.306   0.006   0.002
  0.019  -0.009  -0.005  10.562   0.006   0.006  -5.304  -0.006
  0.028  -0.013  -0.001   0.006  10.560   0.002  -0.006  -5.305
 -0.009   0.005  -5.306   0.006   0.002  14.044  -0.005  -0.002
 -0.013   0.007   0.006  -5.304  -0.006  -0.005  14.042   0.005
 -0.019   0.011   0.002  -0.006  -5.305  -0.002   0.005  14.044
 -0.001   0.000   0.008  -0.000   0.004  -0.004  -0.000  -0.002
 -0.003   0.001   0.006   0.004  -0.000  -0.003  -0.002  -0.000
 -0.000   0.000  -0.002   0.007  -0.005   0.001  -0.004   0.003
  0.004  -0.001  -0.000   0.008   0.005  -0.000  -0.004  -0.003
 -0.001   0.001  -0.004  -0.000   0.008   0.002  -0.000  -0.005
  0.001  -0.000  -0.015   0.000  -0.007   0.009   0.000   0.004
  0.006  -0.002  -0.011  -0.007   0.000   0.006   0.004   0.000
  0.001  -0.000   0.005  -0.013   0.009  -0.003   0.008  -0.005
 -0.008   0.003   0.000  -0.015  -0.010   0.000   0.009   0.006
  0.002  -0.001   0.008   0.000  -0.015  -0.004   0.000   0.009
  0.002  -0.001   0.013   0.000  -0.003  -0.004   0.000   0.001
 -0.003   0.002   0.000  -0.001  -0.001   0.001   0.000  -0.001
  0.001  -0.001   0.008  -0.001   0.000  -0.002  -0.001  -0.000
 -0.003   0.002   0.002  -0.016   0.000   0.000   0.004  -0.001
  0.002  -0.001   0.000  -0.002   0.007  -0.000   0.003  -0.001
  0.001  -0.000   0.002   0.001  -0.002   0.001  -0.001   0.002
 -0.003   0.002  -0.000  -0.001  -0.010  -0.000   0.000   0.002
  0.002  -0.001   0.012   0.000  -0.003  -0.004   0.000   0.001
 -0.003   0.002   0.000  -0.001  -0.001   0.001   0.000  -0.001
  0.001  -0.001   0.007  -0.001   0.000  -0.002  -0.001  -0.000
 -0.003   0.002   0.002  -0.016   0.000   0.000   0.004  -0.001
  0.002  -0.001   0.000  -0.002   0.007  -0.000   0.003  -0.001
  0.001  -0.000   0.002   0.001  -0.002   0.001  -0.001   0.002
 -0.003   0.002  -0.000  -0.001  -0.010  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.905  -0.298   0.001   0.002   0.003   0.000   0.000   0.001   0.000   0.002   0.001  -0.000  -0.000  -0.000  -0.001  -0.000
 -0.298   0.966   0.016   0.017   0.027  -0.005  -0.007  -0.011   0.003  -0.038  -0.006   0.054  -0.005   0.002  -0.007  -0.001
  0.001   0.016   2.061  -0.001   0.000  -0.082   0.002   0.000   0.019   0.013   0.002  -0.012  -0.001   0.000   0.000   0.000
  0.002   0.017  -0.001   2.059   0.001   0.002  -0.081  -0.001  -0.010   0.012  -0.004   0.016  -0.001  -0.000   0.001  -0.001
  0.003   0.027   0.000   0.001   2.061   0.000  -0.001  -0.082   0.007  -0.010  -0.003   0.013   0.000   0.000  -0.000   0.000
  0.000  -0.005  -0.082   0.002   0.000   0.019  -0.001   0.000  -0.011  -0.007  -0.000   0.007   0.001  -0.002  -0.001  -0.000
  0.000  -0.007   0.002  -0.081  -0.001  -0.001   0.019   0.001   0.006  -0.006   0.002  -0.009   0.000   0.001  -0.001   0.000
  0.001  -0.011   0.000  -0.001  -0.082   0.000   0.001   0.019  -0.004   0.006   0.001  -0.008   0.000  -0.001   0.001   0.000
  0.000   0.003   0.019  -0.010   0.007  -0.011   0.006  -0.004   0.808   0.056   0.009  -0.030  -0.030   0.162   0.012   0.002
  0.002  -0.038   0.013   0.012  -0.010  -0.007  -0.006   0.006   0.056   0.804   0.008   0.011   0.011   0.012   0.161   0.001
  0.001  -0.006   0.002  -0.004  -0.003  -0.000   0.002   0.001   0.009   0.008   0.280  -0.012   0.001   0.002   0.001   0.051
 -0.000   0.054  -0.012   0.016   0.013   0.007  -0.009  -0.008  -0.030   0.011  -0.012   0.799   0.005  -0.006   0.003  -0.002
 -0.000  -0.005  -0.001  -0.001   0.000   0.001   0.000   0.000  -0.030   0.011   0.001   0.005   0.285  -0.006   0.003   0.000
 -0.000   0.002   0.000  -0.000   0.000  -0.002   0.001  -0.001   0.162   0.012   0.002  -0.006  -0.006   0.034   0.003   0.000
 -0.001  -0.007   0.000   0.001  -0.000  -0.001  -0.001   0.001   0.012   0.161   0.001   0.003   0.003   0.003   0.034   0.000
 -0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000   0.000   0.002   0.001   0.051  -0.002   0.000   0.000   0.000   0.009
  0.001   0.011  -0.001   0.000   0.000   0.001  -0.002  -0.001  -0.006   0.003  -0.002   0.160   0.001  -0.001   0.001  -0.001
  0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.006   0.003   0.000   0.001   0.052  -0.001   0.001   0.000
  0.000   0.058   0.262   0.004  -0.041  -0.171   0.005   0.019   0.145   0.108  -0.007  -0.074   0.040   0.030   0.021  -0.001
 -0.001  -0.250   0.038   0.014  -0.018  -0.047  -0.014   0.020   0.308   0.377   0.014   0.201   0.072   0.066   0.083   0.003
 -0.006   0.079   0.187  -0.025   0.010  -0.130   0.007  -0.007   0.081   0.023   0.052  -0.076  -0.010   0.016   0.006   0.011
  0.002  -0.185   0.031  -0.341  -0.029  -0.021   0.220   0.031   0.165  -0.104   0.072  -0.185   0.001   0.034  -0.021   0.013
  0.002   0.109   0.014  -0.003   0.185  -0.008  -0.006  -0.128   0.065  -0.074   0.096   0.041   0.000   0.013  -0.015   0.018
  0.003  -0.005   0.037   0.004   0.003  -0.012   0.002  -0.005   0.061  -0.029  -0.000  -0.018   0.079   0.013  -0.007   0.000
 -0.002  -0.209  -0.023  -0.014  -0.256   0.021   0.017   0.174  -0.081   0.171   0.057  -0.127   0.105  -0.017   0.036   0.011
  0.000  -0.065  -0.329  -0.000   0.051   0.194  -0.007  -0.022  -0.159  -0.121   0.006   0.082  -0.043  -0.033  -0.024   0.001
 -0.000   0.272  -0.054  -0.015   0.026   0.053   0.014  -0.023  -0.336  -0.408  -0.016  -0.215  -0.079  -0.072  -0.090  -0.004
  0.006  -0.087  -0.237   0.029  -0.012   0.147  -0.008   0.007  -0.091  -0.026  -0.056   0.083   0.010  -0.017  -0.006  -0.012
 -0.003   0.208  -0.042   0.427   0.041   0.025  -0.249  -0.036  -0.182   0.115  -0.082   0.206  -0.003  -0.037   0.023  -0.015
 -0.001  -0.122  -0.017   0.000  -0.235   0.008   0.008   0.145  -0.072   0.081  -0.105  -0.045   0.001  -0.015   0.017  -0.020
 -0.004   0.005  -0.043  -0.004  -0.004   0.013  -0.002   0.005  -0.067   0.029   0.000   0.021  -0.086  -0.014   0.008  -0.000
  0.001   0.234   0.028   0.020   0.322  -0.023  -0.019  -0.197   0.087  -0.187  -0.062   0.143  -0.116   0.019  -0.039  -0.012
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.001  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.002  -0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.001   0.003   0.002   0.003   0.001  -0.000   0.000   0.000
  0.000  -0.002   0.002  -0.003   0.002  -0.000   0.000  -0.000   0.000   0.002   0.002  -0.001   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.004  -0.001   0.000   0.000   0.001  -0.000   0.001   0.003   0.000   0.004  -0.001   0.000   0.000   0.000
  0.001   0.003   0.002  -0.000  -0.003  -0.001   0.001   0.001   0.002  -0.001  -0.001  -0.001   0.004   0.000  -0.000  -0.000
  0.000   0.001  -0.001   0.000  -0.000   0.000  -0.001   0.000   0.004  -0.000  -0.001   0.001  -0.001   0.001   0.000  -0.000
 -0.001  -0.001   0.000  -0.002   0.001   0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.001   0.000  -0.000   0.000   0.000
  0.000  -0.001   0.000   0.000   0.000   0.000  -0.000   0.000  -0.001  -0.002  -0.002  -0.000   0.000  -0.000  -0.000  -0.000
  0.001  -0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000   0.001  -0.002  -0.003  -0.002  -0.001   0.000  -0.000  -0.001
 -0.000   0.002  -0.002   0.003  -0.002   0.000  -0.000   0.000  -0.000  -0.002  -0.003   0.001   0.000   0.000  -0.000  -0.001
 -0.000  -0.000   0.004   0.001  -0.000  -0.000  -0.001   0.000  -0.001  -0.003  -0.000  -0.004   0.001  -0.000  -0.000  -0.000
 -0.001  -0.003  -0.002   0.001   0.003   0.001  -0.001  -0.001  -0.002   0.001   0.002   0.002  -0.004  -0.000   0.000   0.000
 -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.004  -0.000   0.001  -0.001   0.001  -0.001  -0.000   0.000
  0.001   0.001  -0.000   0.001  -0.001   0.000   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.002   0.002  -0.000   0.000   0.000   0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -33.61     11.81
 species Ce NT=   1 L=   0     0.990    -0.095
 species Ce NT=   1 L=   1     0.969     0.000
 species Ce NT=   1 L=   2     0.726    -0.774
 species Ce NT=   1 L=   3     0.976     0.979
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.038   5.851   0.988   0.816   9.692
    2        2.034   5.844   1.002   0.827   9.707
    3        2.039   5.852   1.012   0.828   9.732
    4        2.032   5.848   0.969   0.793   9.641
    5        2.030   5.844   0.927   0.789   9.590
    6        2.031   5.843   0.950   0.777   9.601
    7        2.033   5.850   0.970   0.807   9.660
    8        2.036   5.845   0.980   0.798   9.660
    9        2.061   5.800   0.935   0.815   9.611
   10        2.026   5.840   0.926   0.794   9.586
   11        2.029   5.845   0.942   0.791   9.607
   12        2.042   5.853   1.033   0.841   9.770
   13        2.032   5.845   0.957   0.780   9.614
   14        2.121   5.836   0.955   2.479  11.392
   15        2.039   5.838   0.917   0.706   9.500
   16        2.030   5.840   0.954   0.798   9.622
   17        2.126   5.761   2.020   1.545  11.452
   18        2.033   5.847   0.962   0.795   9.637
   19        2.034   5.849   0.956   0.795   9.633
   20        2.055   5.829   0.892   0.635   9.412
   21        2.048   5.823   1.081   0.835   9.787
   22        2.035   5.850   0.982   0.798   9.665
   23        2.038   5.853   0.996   0.811   9.698
   24        2.031   5.844   0.925   0.751   9.552
   25        2.036   5.848   0.992   0.832   9.707
   26        2.036   5.846   0.961   0.739   9.582
   27        2.030   5.839   0.915   0.716   9.501
   28        2.109   5.817   0.757   0.406   9.089
   29        2.036   5.851   0.983   0.798   9.668
   30        2.033   5.843   0.945   0.771   9.591
   31        2.034   5.850   0.972   0.780   9.637
   32        2.032   5.843   0.954   0.816   9.646
   33        1.578   3.502   0.000   0.000   5.080
   34        1.596   3.588   0.000   0.000   5.183
   35        1.579   3.531   0.000   0.000   5.111
   36        1.578   3.516   0.000   0.000   5.094
   37        1.578   3.521   0.000   0.000   5.099
   38        1.580   3.532   0.000   0.000   5.112
   39        1.579   3.506   0.000   0.000   5.085
   40        1.577   3.508   0.000   0.000   5.085
   41        1.581   3.545   0.000   0.000   5.125
   42        1.580   3.496   0.000   0.000   5.077
   43        1.575   3.479   0.000   0.000   5.055
   44        1.576   3.468   0.000   0.000   5.044
   45        1.581   3.536   0.000   0.000   5.117
   46        1.579   3.494   0.000   0.000   5.072
   47        1.582   3.542   0.000   0.000   5.124
   48        1.581   3.528   0.000   0.000   5.109
   49        1.581   3.520   0.000   0.000   5.100
   50        1.576   3.502   0.000   0.000   5.078
   51        1.581   3.523   0.000   0.000   5.104
   52        1.581   3.518   0.000   0.000   5.099
   53        1.580   3.520   0.000   0.000   5.100
   54        1.578   3.482   0.000   0.000   5.060
   55        1.578   3.482   0.000   0.000   5.060
   56        1.579   3.536   0.000   0.000   5.115
   57        1.582   3.537   0.000   0.000   5.119
   58        1.579   3.538   0.000   0.000   5.117
   59        1.576   3.507   0.000   0.000   5.084
   60        1.574   3.492   0.000   0.000   5.066
   61        1.579   3.513   0.000   0.000   5.091
   62        1.577   3.507   0.000   0.000   5.084
   63        1.576   3.472   0.000   0.000   5.048
   64        1.578   3.492   0.000   0.000   5.071
   65        1.580   3.464   0.000   0.000   5.044
   66        1.576   3.498   0.000   0.000   5.074
   67        1.578   3.511   0.000   0.000   5.089
   68        1.579   3.462   0.000   0.000   5.041
   69        1.577   3.506   0.000   0.000   5.082
   70        1.580   3.526   0.000   0.000   5.105
   71        1.575   3.486   0.000   0.000   5.060
   72        1.574   3.445   0.000   0.000   5.018
   73        1.578   3.510   0.000   0.000   5.088
   74        1.580   3.525   0.000   0.000   5.105
   75        1.579   3.510   0.000   0.000   5.089
   76        1.580   3.522   0.000   0.000   5.102
   77        1.647   3.760   0.000   0.000   5.407
   78        1.580   3.529   0.000   0.000   5.109
   79        1.578   3.516   0.000   0.000   5.095
   80        1.589   3.552   0.000   0.000   5.142
   81        1.580   3.515   0.000   0.000   5.095
   82        1.582   3.555   0.000   0.000   5.137
   83        1.578   3.516   0.000   0.000   5.093
   84        1.583   3.545   0.000   0.000   5.128
   85        1.577   3.509   0.000   0.000   5.086
   86        1.579   3.510   0.000   0.000   5.089
   87        1.579   3.511   0.000   0.000   5.089
   88        1.578   3.476   0.000   0.000   5.054
   89        1.582   3.542   0.000   0.000   5.124
   90        1.582   3.535   0.000   0.000   5.116
   91        1.583   3.560   0.000   0.000   5.143
   92        1.578   3.467   0.000   0.000   5.045
   93        1.582   3.537   0.000   0.000   5.120
   94        1.578   3.516   0.000   0.000   5.094
   95        1.579   3.529   0.000   0.000   5.108
--------------------------------------------------
tot        164.962 408.445  31.712  27.263 632.383



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000  -0.000   0.000   0.002   0.002
    2       -0.000  -0.000  -0.000  -0.005  -0.005
    3       -0.000   0.000  -0.000   0.001   0.001
    4        0.001  -0.000  -0.000  -0.005  -0.004
    5       -0.000  -0.000   0.000   0.010   0.010
    6        0.000  -0.000   0.000   0.001   0.001
    7        0.000  -0.000   0.000   0.004   0.005
    8        0.000  -0.000   0.000   0.004   0.004
    9        0.010  -0.001  -0.000   0.001   0.010
   10        0.000  -0.000  -0.000  -0.007  -0.007
   11       -0.000  -0.000  -0.000  -0.004  -0.004
   12        0.000   0.000  -0.000   0.001   0.001
   13        0.000  -0.000  -0.000   0.001   0.001
   14        0.002  -0.000   0.001  -0.003   0.000
   15       -0.000  -0.001  -0.001  -0.003  -0.006
   16       -0.000  -0.000  -0.000  -0.000  -0.001
   17       -0.001   0.000   0.000   0.001   0.001
   18       -0.000  -0.000   0.000   0.003   0.002
   19        0.000   0.000   0.000   0.006   0.006
   20        0.000   0.003   0.000   0.013   0.017
   21        0.000   0.000  -0.000  -0.001  -0.001
   22        0.000  -0.000   0.000   0.002   0.002
   23       -0.000   0.000  -0.000   0.003   0.002
   24       -0.000  -0.000  -0.000  -0.000  -0.001
   25       -0.000  -0.000   0.000   0.000   0.000
   26       -0.001  -0.000  -0.000   0.003   0.002
   27       -0.000  -0.000  -0.000   0.003   0.002
   28       -0.002   0.001   0.000  -0.002  -0.003
   29        0.000   0.000   0.000   0.001   0.001
   30       -0.000  -0.000   0.000  -0.001  -0.001
   31       -0.000  -0.000  -0.000   0.002   0.002
   32        0.000  -0.000  -0.000   0.001   0.001
   33        0.000  -0.001   0.000   0.000  -0.001
   34        0.000   0.001   0.000   0.000   0.001
   35       -0.000  -0.003   0.000   0.000  -0.003
   36        0.000  -0.000   0.000   0.000  -0.000
   37       -0.000  -0.001   0.000   0.000  -0.001
   38       -0.000  -0.002   0.000   0.000  -0.002
   39       -0.000  -0.000   0.000   0.000  -0.000
   40       -0.000   0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43       -0.000  -0.000   0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000   0.000
   45       -0.000  -0.001   0.000   0.000  -0.001
   46        0.000   0.001   0.000   0.000   0.001
   47       -0.000  -0.000   0.000   0.000  -0.000
   48       -0.000  -0.001   0.000   0.000  -0.001
   49        0.000  -0.000   0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000   0.000
   52        0.000  -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000   0.000  -0.000
   54       -0.000  -0.000   0.000   0.000  -0.000
   55       -0.000   0.001   0.000   0.000   0.001
   56       -0.000  -0.000   0.000   0.000  -0.000
   57       -0.000  -0.004   0.000   0.000  -0.004
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60       -0.000   0.000   0.000   0.000   0.000
   61        0.000  -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000   0.000  -0.000
   63       -0.000  -0.002   0.000   0.000  -0.002
   64       -0.000  -0.002   0.000   0.000  -0.002
   65       -0.000  -0.001   0.000   0.000  -0.001
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000  -0.000
   68        0.000  -0.000   0.000   0.000  -0.000
   69        0.000  -0.000   0.000   0.000  -0.000
   70        0.000  -0.000   0.000   0.000  -0.000
   71       -0.000  -0.005   0.000   0.000  -0.005
   72       -0.000   0.002   0.000   0.000   0.002
   73       -0.000  -0.001   0.000   0.000  -0.001
   74        0.000  -0.000   0.000   0.000  -0.000
   75       -0.000   0.000   0.000   0.000   0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.000   0.000   0.000   0.000   0.000
   78       -0.000   0.000   0.000   0.000   0.000
   79       -0.000  -0.004   0.000   0.000  -0.004
   80        0.000  -0.001   0.000   0.000  -0.001
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.002   0.000   0.000   0.002
   83        0.000  -0.001   0.000   0.000  -0.001
   84       -0.000  -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000  -0.000   0.000   0.000  -0.000
   89       -0.000  -0.001   0.000   0.000  -0.001
   90       -0.000  -0.001   0.000   0.000  -0.001
   91        0.000   0.002   0.000   0.000   0.002
   92       -0.000   0.002   0.000   0.000   0.002
   93       -0.000  -0.001   0.000   0.000  -0.001
   94       -0.000  -0.000   0.000   0.000  -0.000
   95       -0.000  -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot          0.010  -0.026   0.000   0.029   0.012

    CHARGE:  cpu time      0.0766: real time      0.0766
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     56.1809: real time     56.2133
    FORNL :  cpu time      0.6435: real time      0.6441
    STRESS:  cpu time      1.9437: real time      1.9445
    FORCOR:  cpu time      0.2721: real time      0.2725
    FORHAR:  cpu time      0.0244: real time      0.0244
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18272.37792-18242.97860-18094.40076  -248.27747  -315.06802   227.64774
  Hartree  3688.45827  3765.05006  3805.74856  -100.09773  -129.66502    65.84641
  E(xc)   -2774.27707 -2774.30453 -2774.29038    -0.46660    -0.61987     0.39027
  Local   -1633.72246 -1740.69680 -1918.63653   333.18411   428.26133  -280.16149
  n-local   728.44930   730.51899   724.84121    10.52651    11.06773    -9.83503
  augment  -559.35326  -557.70361  -557.64155     0.07763     2.23256     0.32520
  Kinetic 15535.81410 15538.69249 15534.81026    -9.99924    -7.28343     5.90824
  Fock     -977.87780  -979.74303  -981.17214     4.99475     4.94076    -4.45106
  -------------------------------------------------------------------------------------
  Total      95.28525    99.00707    99.43077   -10.05803    -6.13396     5.67028
  in kB     123.52986   128.35491   128.90420   -13.03945    -7.95220     7.35107
  external pressure =      126.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.116E+01 -.445E+02 -.401E+02   0.281E+01 0.430E+02 0.374E+02   0.879E+00 0.496E+00 0.626E+00   -.248E+01 0.843E+00 0.191E+01
   0.394E+02 0.568E+01 -.324E+02   -.269E+02 0.610E+01 0.315E+02   0.222E-02 -.381E+00 -.413E+00   -.128E+02 -.113E+02 0.157E+01
   0.178E+02 -.210E+02 -.180E+01   -.129E+02 0.205E+02 -.320E+00   0.113E-01 -.704E+00 -.255E+00   -.388E+01 0.999E+00 0.312E+01
   -.201E+02 0.483E+01 -.393E+02   0.174E+02 -.219E+01 0.387E+02   -.415E-01 -.824E+00 0.791E+00   0.245E+01 -.177E+01 0.596E+00
   -.375E+02 -.627E+02 -.723E+02   0.253E+02 0.721E+02 0.709E+02   -.295E+00 -.248E+00 -.708E+00   0.129E+02 -.945E+01 0.194E+01
   0.685E+02 0.220E+02 -.102E+03   -.654E+02 -.225E+02 0.101E+03   0.701E+00 0.109E+01 -.781E+00   -.293E+01 -.937E+00 0.204E+01
   0.225E+02 0.927E+01 -.190E+02   -.132E+02 -.193E+02 0.188E+02   0.311E+00 0.285E+00 -.220E+00   -.963E+01 0.101E+02 0.736E+00
   -.320E+02 -.750E+02 0.662E+01   0.279E+02 0.763E+02 -.116E+02   0.218E+00 0.120E+01 -.156E+01   0.378E+01 -.209E+01 0.707E+01
   0.149E+03 -.209E+03 -.163E+03   -.144E+03 0.209E+03 0.156E+03   -.864E+00 0.174E+01 0.237E+01   -.353E+01 -.129E+01 0.471E+01
   0.717E+02 0.530E+02 -.240E+02   -.614E+02 -.519E+02 0.138E+02   0.440E+00 -.248E+00 -.120E+01   -.113E+02 -.116E+01 0.121E+02
   0.610E+02 -.678E+02 0.376E+02   -.541E+02 0.688E+02 -.366E+02   -.558E+00 0.404E+00 0.338E+00   -.670E+01 -.875E+00 -.172E+01
   0.475E+02 -.710E+02 0.328E+02   -.428E+02 0.730E+02 -.322E+02   0.312E+00 0.963E-01 0.919E+00   -.448E+01 -.150E+01 -.207E+01
   0.965E+01 -.312E+01 -.198E+02   -.630E+01 0.369E+01 0.222E+02   0.462E-01 -.506E+00 0.786E+00   -.298E+01 -.116E+00 -.326E+01
   -.751E+02 -.230E+02 -.423E+02   0.704E+02 0.200E+02 0.395E+02   0.213E+01 0.180E+01 0.127E+01   0.274E+01 0.998E+00 0.810E+00
   0.263E+02 0.709E+02 -.651E+02   -.329E+02 -.777E+02 0.629E+02   -.157E+01 -.789E+00 0.119E+01   0.898E+01 0.852E+01 0.275E+00
   -.480E+02 -.975E+01 -.726E+02   0.457E+02 0.199E+02 0.602E+02   -.107E+01 -.663E+00 0.101E+01   0.294E+01 -.998E+01 0.125E+02
   -.404E+03 0.294E+03 -.234E+03   0.398E+03 -.305E+03 0.222E+03   0.540E+01 -.542E+01 0.334E+01   0.126E+02 0.609E+01 0.183E+02
   0.630E+02 0.983E+02 -.981E+01   -.574E+02 -.101E+03 0.519E+01   -.383E-01 0.256E+00 0.502E+00   -.548E+01 0.241E+01 0.475E+01
   -.323E+02 -.534E+01 0.273E+02   0.257E+02 0.846E+01 -.257E+02   0.621E-01 0.282E-01 -.470E+00   0.624E+01 -.290E+01 -.138E+01
   -.139E+03 -.189E+03 0.165E+03   0.132E+03 0.188E+03 -.160E+03   0.968E+00 0.165E+01 -.125E+01   0.473E+01 -.131E+01 -.241E+01
   0.151E+03 0.233E+03 0.201E+03   -.144E+03 -.229E+03 -.198E+03   -.993E+00 -.406E+01 -.179E+01   -.622E+01 0.290E+00 -.173E+01
   -.310E+02 0.401E+02 0.161E+02   0.332E+02 -.415E+02 -.161E+02   0.264E+00 -.565E+00 0.287E+00   -.182E+01 0.186E+01 -.807E+00
   -.122E+02 -.168E+02 0.210E+02   0.881E+01 0.197E+02 -.148E+02   0.362E-01 -.144E+00 -.318E-01   0.308E+01 -.288E+01 -.677E+01
   0.554E+02 -.477E+02 0.578E+02   -.516E+02 0.499E+02 -.531E+02   -.620E+00 0.712E-01 -.101E+00   -.321E+01 -.191E+01 -.446E+01
   0.315E+02 0.161E+02 0.614E+02   -.199E+02 -.171E+02 -.491E+02   0.114E+00 0.636E-01 -.144E+01   -.110E+02 0.426E+00 -.116E+02
   -.310E+02 0.251E+02 -.326E+02   0.230E+02 -.305E+02 0.202E+02   0.123E+01 -.182E+01 0.871E+00   0.461E+01 0.937E+01 0.129E+02
   -.779E+02 0.134E+02 0.547E+02   0.699E+02 -.174E+02 -.512E+02   0.109E+01 0.766E+00 -.953E+00   0.577E+01 0.252E+01 -.196E+01
   0.200E+02 0.877E+02 0.546E+02   -.209E+02 -.881E+02 -.523E+02   -.816E+00 -.501E+00 -.393E+00   0.169E+01 0.135E+01 -.124E+01
   -.441E+02 -.166E+02 0.454E+02   0.402E+02 0.258E+02 -.329E+02   0.183E+00 -.259E+00 0.188E-01   0.353E+01 -.899E+01 -.130E+02
   -.354E+02 0.438E+02 0.675E+02   0.248E+02 -.468E+02 -.527E+02   0.834E-01 -.385E+00 -.300E-02   0.106E+02 0.321E+01 -.150E+02
   0.301E+02 0.200E+02 0.601E+01   -.243E+02 -.217E+02 -.208E+00   0.152E-01 0.983E-01 -.292E-02   -.613E+01 0.174E+01 -.565E+01
   -.217E+02 0.124E+02 0.365E+02   0.160E+02 -.220E+02 -.237E+02   -.360E+00 0.344E+00 -.263E+00   0.610E+01 0.930E+01 -.134E+02
   -.268E+02 0.412E+00 0.249E+02   0.295E+02 -.108E+01 -.302E+02   -.495E+00 0.212E+01 0.100E+01   -.950E+00 -.843E+00 0.361E+01
   -.169E+02 -.161E+02 -.894E+02   0.243E+01 0.172E+02 0.900E+02   0.386E+01 -.656E+01 -.681E+01   0.862E+01 0.770E+01 0.874E+01
   -.723E+02 -.618E+01 0.606E+02   0.699E+02 0.746E+01 -.552E+02   -.207E+01 0.623E+00 0.148E+01   0.512E+01 -.227E+01 -.718E+01
   0.485E+02 0.734E+02 0.207E+02   -.463E+02 -.730E+02 -.224E+02   0.722E+00 -.787E+00 -.395E+00   -.262E+01 0.112E+00 0.209E+01
   -.112E+02 0.887E+01 -.159E+02   0.844E+01 -.757E+01 0.165E+02   0.153E+01 -.131E+01 -.114E+01   0.173E+01 -.557E+00 0.679E+00
   -.397E+02 -.571E+02 0.116E+02   0.345E+02 0.578E+02 -.160E+02   -.178E+00 -.580E+00 -.304E+00   0.547E+01 0.365E+00 0.482E+01
   0.345E+02 -.348E+01 0.499E+02   -.290E+02 0.371E+01 -.482E+02   -.242E+01 0.108E+01 0.150E+01   -.308E+01 -.848E+00 -.272E+01
   -.131E+02 0.570E+00 0.113E+02   0.115E+02 -.819E+00 -.415E+01   0.173E+01 -.143E+01 -.195E+01   0.411E+00 0.154E+01 -.530E+01
   -.520E+01 0.204E+02 0.224E+02   -.366E+01 -.150E+02 -.139E+02   -.207E+00 0.254E+00 0.218E+00   0.909E+01 -.608E+01 -.888E+01
   -.404E+00 0.627E+01 0.136E+02   0.155E+02 0.902E+01 -.112E+01   -.264E+00 0.124E+00 0.301E+01   -.147E+02 -.152E+02 -.155E+02
   -.275E+02 -.348E+01 -.222E+02   0.973E+01 -.121E+02 0.353E+02   -.172E+00 -.772E+00 0.202E+00   0.182E+02 0.167E+02 -.127E+02
   -.113E+03 0.364E+01 -.494E+02   0.101E+03 0.926E+01 0.353E+02   -.360E+01 -.120E+01 -.116E+01   0.160E+02 -.119E+02 0.149E+02
   0.104E+02 0.179E+02 -.594E+00   -.315E+01 -.165E+02 -.593E+01   -.467E-01 0.278E+01 -.123E+01   -.705E+01 -.430E+01 0.807E+01
   0.654E+02 -.460E+02 0.489E+01   -.631E+02 0.463E+02 -.381E+01   -.106E+01 -.687E+00 -.145E+01   -.247E+01 0.411E+00 0.360E+00
   0.374E+02 0.383E+02 0.487E+02   -.345E+02 -.424E+02 -.432E+02   0.202E+01 -.167E+01 0.195E+01   -.505E+01 0.597E+01 -.785E+01
   0.852E+01 -.499E+00 -.576E+01   -.516E+01 -.430E+00 0.859E+01   -.911E+00 0.110E+01 -.952E+00   -.252E+01 0.770E-01 -.149E+01
   -.213E+02 -.156E+02 0.616E+00   0.227E+02 0.171E+02 0.254E+01   -.757E+00 -.107E+01 -.437E+00   -.596E-01 -.893E+00 -.181E+01
   -.290E+01 -.132E+00 0.178E+01   0.158E+01 0.628E+00 0.304E+00   -.113E+01 0.923E+00 0.495E+00   0.256E+01 -.141E+01 -.244E+01
   0.361E+02 0.173E+02 -.257E+02   -.330E+02 -.201E+02 0.302E+02   0.129E+01 0.700E+00 -.192E+01   -.482E+01 0.219E+01 -.204E+01
   0.145E+02 -.120E+02 0.494E+01   -.162E+02 0.104E+02 -.284E+01   0.229E+01 -.105E+01 -.480E+00   -.962E+00 0.326E+01 -.183E+01
   -.261E+02 -.267E+02 -.610E+01   0.235E+02 0.316E+02 0.831E+01   -.223E+00 -.148E+01 0.882E+00   0.307E+01 -.341E+01 -.266E+01
   0.621E+02 0.393E+01 -.711E+02   -.567E+02 -.111E+01 0.688E+02   0.288E+00 -.410E+00 -.215E+00   -.628E+01 -.270E+01 0.334E+01
   0.773E+01 0.157E+02 -.365E+02   0.290E+01 -.343E+02 0.223E+02   0.182E+01 -.211E+00 -.262E+00   -.121E+02 0.184E+02 0.154E+02
   -.148E+02 -.354E+00 0.760E+01   0.105E+02 0.165E+01 -.132E+02   0.573E+00 -.223E+01 0.244E+01   0.382E+01 0.594E+00 0.290E+01
   -.192E+02 -.441E+02 0.573E+02   0.234E+02 0.423E+02 -.551E+02   -.891E+00 0.692E+00 0.210E+01   -.292E+01 0.154E+01 -.500E+01
   0.168E+02 0.109E+02 0.307E+01   -.168E+02 -.965E+01 -.319E+01   0.118E+01 -.545E+00 0.300E+00   -.159E+01 -.135E+01 -.262E+00
   0.651E+01 -.667E+01 -.434E+01   -.400E+01 0.703E+01 0.583E+01   0.166E+00 0.281E+00 -.916E+00   -.238E+01 -.977E+00 -.762E+00
   0.145E+02 0.106E+03 -.676E+02   -.167E+02 -.113E+03 0.664E+02   0.109E+01 0.390E+01 -.130E+01   0.696E+00 0.283E+01 0.204E+01
   0.262E+02 0.136E+02 -.160E+02   -.252E+02 -.159E+02 0.148E+02   0.532E+00 0.224E+00 -.163E+00   -.210E+01 0.163E+01 0.139E+01
   -.195E+02 -.639E+01 -.259E+02   0.231E+02 0.881E+01 0.251E+02   -.740E+00 0.121E+01 -.146E+01   -.220E+01 -.386E+01 0.251E+01
   0.143E+02 -.425E+02 -.423E+02   -.174E+02 0.420E+02 0.379E+02   0.194E+01 0.892E+00 0.191E+01   0.120E+01 -.606E+00 0.250E+01
   0.215E+02 -.351E+02 -.831E+01   -.161E+02 0.349E+02 0.344E+01   -.276E+01 0.788E+00 0.236E+01   -.262E+01 -.705E+00 0.197E+01
   0.333E+02 0.105E+02 -.491E+02   -.231E+02 0.432E+01 0.314E+02   0.273E+01 0.165E+01 -.122E+01   -.138E+02 -.161E+02 0.188E+02
   -.302E+02 -.406E+02 0.103E+02   0.312E+02 0.424E+02 -.111E+02   0.522E+00 -.140E+00 -.805E+00   -.622E+00 -.110E+01 0.152E+01
   -.373E+02 -.111E+02 -.427E+02   0.358E+02 0.132E+02 0.413E+02   -.158E+01 0.181E+01 -.627E+00   0.345E+01 -.386E+01 0.266E+01
   0.432E+02 -.589E+02 -.152E+03   -.497E+02 0.640E+02 0.152E+03   0.321E+01 -.241E+01 -.269E+01   0.253E+01 -.208E+01 0.331E+01
   0.335E+02 0.375E+02 -.275E+02   -.280E+02 -.404E+02 0.244E+02   -.103E+01 0.130E+01 0.995E+00   -.471E+01 0.160E+01 0.231E+01
   -.102E+02 -.634E+01 0.528E+01   0.947E+01 0.562E+01 -.104E+02   0.106E+01 -.140E+01 0.181E+01   0.143E+00 0.170E+01 0.328E+01
   0.587E+01 -.117E+03 0.192E+02   -.446E+01 0.115E+03 -.217E+02   0.142E+01 0.120E+01 -.980E+00   -.308E+01 0.207E+01 0.326E+01
   0.143E+03 -.632E+02 0.207E+02   -.140E+03 0.679E+02 -.217E+02   -.728E+00 -.171E+01 -.844E+00   -.344E+01 -.135E+01 0.121E+01
   -.276E+02 0.182E+02 -.787E+00   0.291E+02 -.200E+02 -.310E+01   -.158E+01 -.847E+00 0.459E-01   0.998E+00 0.263E+01 0.381E+01
   0.523E+02 -.309E+02 0.113E+02   -.515E+02 0.321E+02 -.102E+02   0.367E+00 -.115E+01 0.110E+01   -.214E+01 -.242E+00 -.165E+01
   0.135E+02 -.333E+01 0.424E+02   -.161E+02 0.332E+01 -.386E+02   0.326E+01 0.172E+01 0.744E+00   -.388E+00 -.135E+01 -.530E+01
   0.180E+02 -.211E+01 -.107E+02   -.182E+02 0.577E+01 0.138E+02   0.761E+00 -.449E+00 -.232E+00   -.115E+01 -.322E+01 -.227E+01
   0.176E+02 -.703E+02 0.149E+03   -.510E+02 0.813E+02 -.202E+03   0.879E+01 -.106E+02 0.193E+02   0.132E+02 0.121E+02 0.156E+02
   0.127E+02 0.522E+01 -.311E+02   -.107E+02 -.384E+01 0.314E+02   -.867E+00 -.145E+01 -.829E+00   -.201E+01 -.398E+00 0.535E+00
   -.110E+03 -.242E+02 -.112E+02   0.104E+03 0.261E+02 0.674E+01   0.349E+00 0.181E+01 -.184E+01   0.605E+01 -.271E+01 0.682E+01
   0.670E+02 0.101E+03 0.755E+02   -.586E+02 -.103E+03 -.849E+02   0.504E+00 -.445E+01 0.100E+01   -.103E+02 0.666E+01 0.680E+01
   0.199E+02 -.134E+02 0.215E+02   -.167E+02 0.149E+02 -.247E+02   -.148E+01 -.160E+01 0.169E+01   -.218E+01 0.844E+00 0.132E+01
   -.165E+02 -.189E+02 0.187E+02   0.945E+01 0.151E+02 -.111E+02   0.121E+01 0.234E+01 -.201E+01   0.603E+01 0.171E+01 -.571E+01
   0.179E+02 -.172E+02 0.109E+03   -.160E+02 0.201E+02 -.103E+03   0.506E+00 -.203E-03 -.118E+01   -.285E+01 -.275E+01 -.521E+01
   -.497E+01 0.192E+02 0.411E+01   0.126E+02 -.175E+02 0.777E+00   -.391E+01 -.251E+01 -.161E+01   -.356E+01 0.952E+00 -.243E+01
   -.257E+02 0.267E+02 0.405E+01   0.268E+02 -.290E+02 -.118E+01   -.127E+01 0.154E+01 -.427E+00   0.470E+00 0.404E+00 -.231E+01
   0.693E+01 -.442E+02 -.319E+01   -.807E+01 0.469E+02 0.381E+01   0.129E+00 -.126E+01 -.996E-01   0.677E+00 -.933E+00 -.850E+00
   0.481E+02 0.902E+01 -.924E+01   -.446E+02 -.818E+01 0.125E+02   0.901E+00 0.102E+01 -.149E+01   -.492E+01 -.208E+01 -.172E+01
   -.103E+02 -.106E+02 0.155E+02   0.243E+02 -.336E+01 -.115E+01   -.227E+00 -.895E+00 0.862E+00   -.136E+02 0.152E+02 -.153E+02
   -.139E+02 0.371E+02 -.196E+02   0.588E+01 -.339E+02 0.146E+02   0.228E+00 0.157E+01 -.203E+01   0.740E+01 -.607E+01 0.726E+01
   -.330E+02 0.315E+02 0.586E+02   0.247E+02 -.391E+02 -.506E+02   -.143E+01 -.658E+00 0.331E+01   0.987E+01 0.750E+01 -.118E+02
   0.953E+01 0.363E+01 0.169E+02   -.199E+01 0.341E+01 -.736E+01   0.128E+01 0.163E+00 -.261E+00   -.830E+01 -.729E+01 -.922E+01
   -.505E+02 0.911E+01 0.225E+01   0.344E+02 0.359E+01 0.140E+02   -.825E+00 0.145E+01 0.113E+01   0.173E+02 -.143E+02 -.172E+02
   0.658E+01 0.304E+02 -.189E+01   -.615E+01 -.347E+02 -.213E+00   -.795E+00 0.456E+00 0.273E+01   0.130E+00 0.402E+01 -.900E+00
   -.117E+01 -.847E+01 0.189E+01   0.418E+01 0.817E+01 -.542E+00   -.827E+00 -.661E+00 -.503E+00   -.231E+01 0.925E+00 -.114E+01
   -.109E+02 0.299E+02 -.131E+02   0.714E+01 -.328E+02 0.150E+02   -.115E+01 0.173E+01 -.542E+00   0.477E+01 0.525E+00 -.957E+00
 -----------------------------------------------------------------------------------------------
   -.152E+02 0.299E+02 -.893E+01   0.398E-12 -.114E-12 -.881E-12   0.199E+02 -.239E+02 0.143E+02   -.855E+01 -.192E+00 -.951E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39480      0.03651     -0.06213         0.330902      0.003938      0.080517
      8.09127      2.72930     -0.07920        -0.431510     -0.057247      0.126395
      8.06017      0.06005      2.55444         1.019839     -0.416990      0.657294
      0.04686      0.07695     10.54646        -0.327309     -0.185388      1.000464
      2.68078      2.74996      0.00230         0.280650     -0.381614     -0.393040
      5.30242      5.35162      0.04282         1.048534      0.042211     -0.015052
      8.05757      8.09029     10.66039         0.041209      0.400142      0.309765
      2.69051     10.65065      2.67267         0.012848      0.860667      0.000984
      5.38112      2.53224      2.57763         0.937518      0.349231      0.279403
      8.08169      5.39690      2.67790        -0.430765     -0.450592      0.405391
      5.41569     10.64024      5.33234        -0.432077      0.652100     -0.317211
      8.01076      2.63794      5.29040         0.665066      0.635523     -0.265938
      8.05606      0.06783      7.93018         0.413713     -0.192685      0.185148
     -0.05185      5.34712      0.00563         0.726018      0.261483     -0.475715
      2.82062      8.08065      0.02044         0.330133      0.716920     -0.367902
      0.09871      2.67900      2.57309        -0.765397     -0.806985      1.509184
      2.14006      5.77266      2.91162        14.242306    -14.020700     12.180227
      5.43173      8.03380      2.62902         0.065719     -0.062348      0.788525
     -0.00397      0.04284      5.33102        -0.250014      0.250161     -0.475152
      2.63547      2.59678      5.43824        -0.944654     -0.430563      0.273571
      5.43078      5.56927      5.54966         0.194162     -0.986153     -0.736536
      8.05372      8.10617      5.32370         0.709483     -0.317174     -0.491234
      2.72407      0.06643      8.09208        -0.328826     -0.173195     -0.564923
      5.38449      2.69283      7.97752        -0.241237      0.380443      0.164426
      7.97665      5.41161      8.14242         0.762952     -0.510855     -1.196916
     -0.07252      8.22716      2.56492        -1.833630      1.617407      1.718291
     -0.13967      5.40988      5.48576        -0.894581     -0.513849      0.354206
      2.69427      8.18816      5.45283        -0.243043      0.412449      0.610188
     -0.01535      2.76701      7.99770        -0.187305     -0.150897     -0.465522
      2.63239      5.44531      8.09476         0.107552     -0.336267     -0.206599
      5.39883      8.11448      8.07853        -0.268566      0.129882      0.161362
      0.03683      8.09277      8.11629        -0.075932      0.221359     -0.997347
      9.27790      4.07016      4.17570         1.103900      0.954393     -0.562075
      1.13866      6.88312      4.16563        -1.389648      1.366468      1.452859
      1.25745      4.17485      6.72583         0.323824     -0.292833     -0.097041
      6.72062      6.61495      3.97728         0.354561     -0.310254     -0.105248
      9.36265      9.48215      3.92344         0.763447     -0.788103     -0.030149
      1.39230      1.29564      3.95215         0.043969      0.406678      0.139739
      6.67786      4.01147      6.62513        -0.447361      0.649908      0.714101
      9.31268      6.79185      6.74675         0.736575     -0.347667     -0.412053
      1.30942      9.55550      6.76350        -0.018910     -0.484232     -0.153436
      9.34673      4.02116      9.41304         0.122683      0.204334      0.424521
      1.36113      6.77556      9.51432         0.258532      0.214541      0.634723
      1.43843      4.07913      1.41482        -0.093481     -0.421486     -0.553071
      4.04234      9.42459      3.91536         0.095385      0.322561      0.147767
      6.83435      1.15210      4.00538        -1.453333     -0.033477     -0.229780
      4.02374      6.73694      6.98712         0.211662     -0.079416     -0.199316
      6.70609      9.36717      6.65173        -0.223317      0.429059      0.249841
      9.37782      1.43395      6.51139         0.402181     -0.602793      0.875063
      3.97443      4.05201      9.26841        -0.067694      0.152693      0.218787
      6.70880      6.77583      9.33374        -0.339712      0.147684      0.207990
      9.47080      9.35758      9.35240        -0.040810      0.392916     -0.281083
      1.36970      1.46113      9.26947         0.190747     -0.222611      0.576339
      6.92477      4.17311      1.15295        -0.539631     -0.364936      0.734152
      9.44356      6.87991      1.22234         0.572916     -0.466720      0.884343
      1.38395      9.32030      1.28996         0.185881     -0.667769      0.131340
      3.99517      1.31251      6.80024         0.250914      0.605418     -0.421223
      4.11169      9.44339      9.39528        -0.298069     -0.707181     -0.031218
      6.72291      1.43624      9.32157         0.318109     -0.298835     -0.327582
      4.00096      6.67959      1.58354        -0.318555      0.486763     -0.663250
      6.79802      9.47139      1.25784        -0.420747     -0.444584      0.014163
      9.34253      1.41767      1.14702         0.612707     -0.045332     -0.011928
      3.93567      1.29322      1.34357         0.304303     -0.105013      0.263574
      6.72185      1.41187      1.27994        -0.448670     -0.007369     -0.181603
      9.54950      4.04524      1.43169        -0.495620      0.569548     -0.323857
      9.36939      1.33355      3.87969         1.046989      0.553606     -0.269295
      1.30356      1.30256      1.18329         0.111996      0.359588      0.483207
      4.20501      3.87544      1.23546        -0.237539      0.342001      0.457821
      6.74668      6.75834      1.25802        -0.345142      0.165909      0.339260
      9.42227      9.54054      1.22399         0.586047     -0.636080      0.259101
      4.06313      1.33023      4.14293        -0.031282      1.076645     -0.410145
      6.74267      3.77307      3.93844        -1.730557      1.359428     -0.764476
      9.29804      6.77734      3.95806         0.746671     -0.059241     -0.024072
      6.75094      1.32625      6.60200        -0.937516     -0.415604      0.828186
      9.27277      4.04520      6.86145         0.706859      0.636928     -0.692928
      9.47357      1.32419      9.16564        -0.478616     -0.072261      0.510823
      1.41095      6.54117      1.75665       -10.007775     10.846615    -15.779746
      4.18546      9.40596      1.27352        -1.008528     -0.685071     -0.034123
      1.25633      3.87412      4.10177         0.652504      1.304950      0.261281
      4.32513      6.99910      4.49385        -1.353834     -1.164969     -1.528394
      6.77558      9.25253      3.95433        -0.720654      0.481776      0.120620
      1.30511      1.38840      6.68778         0.384058      0.651882     -0.485280
      4.00688      4.02161      6.52804        -0.370837      0.128205     -0.677101
      6.74137      6.79163      6.66765        -0.456775     -0.154695      0.613923
      9.36173      9.48477      6.65210         0.079182     -0.164852      0.079450
      4.08727      1.36215      9.46106        -0.326200      0.363604     -0.356731
      6.66763      4.08128      9.33427        -0.390908     -0.053765     -0.180478
      9.38171      6.67802      9.37169         0.097297      0.168497      0.011390
      1.34611      9.51714      3.97556        -0.325060     -1.152130     -0.097541
      1.31815      6.87351      6.81307        -0.154416     -0.821614      0.007209
      4.01408      9.44720      6.72596         0.699182     -0.073619      0.020977
      1.27008      4.09591      9.38125         0.266808      0.063332      0.367891
      4.06802      6.74079      9.55652        -0.370930      0.298825      0.124566
      6.79268      9.48146      9.34444        -0.263547     -0.135687     -0.381401
      1.48528      9.47043      9.39643        -0.357973     -0.364975      0.274365
 -----------------------------------------------------------------------------------
    total drift:                                0.956667     -0.324709     -0.428772


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1013.40539055 eV

  energy  without entropy=    -1013.35261514  energy(sigma->0) =    -1013.37900284

 d Force = 0.1725812E+01[-0.381E+01, 0.726E+01]  d Energy = 0.4050217E+01-0.232E+01
 d Force = 0.1489464E+03[ 0.762E+02, 0.222E+03]  d Ewald  = 0.1498185E+03-0.872E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9765: real time      3.9786


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -4.050217  1 .order   -1.725812   -7.259824    3.808200
  (g-gl).g = 0.844E+01      g.g   = 0.991E+01  gl.gl    = 0.213E+02
 g(Force)  = 0.991E+01   g(Stress)= 0.000E+00 ortho     = 0.578E+00
 gamma     =   0.39678
 trial     =   0.71580
 opt step  =   0.46951  (harmonic =   0.46951) maximal distance =0.09959579
 next E    = -1011.736134   (d E  =  -2.38096)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0270: real time      0.0758
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64561.88 KBytes
  max/ min on nodes  :       4798.31       3675.25

    ORTHCH:  cpu time      0.2117: real time      0.2117
     LOOP+:  cpu time   1319.8634: real time   1321.1838


--------------------------------------- Ionic step       15  -------------------------------------------




--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2681: real time      0.2681
    SETDIJ:  cpu time      3.6947: real time      3.6967
     EDDAV:  cpu time     27.0268: real time     27.0446
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0698: real time     31.0895

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2379836E+01  (-0.3011255E+02)
 number of electron     761.9999957 magnetization      -0.0000000
 augmentation part      -15.6015144 magnetization       0.0155089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11244.70254518
  -exchange      EXHF   =      2070.44745729
  -V(xc)+E(xc)   XCENC  =      1531.52705414
  PAW double counting   =     62507.65837981   -61903.91904510
  entropy T*S    EENTRO =        -0.01099129
  eigenvalues    EBANDS =     -4689.45097971
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.61770755 eV

  energy without entropy =    -1008.60671626  energy(sigma->0) =    -1008.61221191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2967
    SETDIJ:  cpu time      3.7111: real time      3.7128
     EDDAV:  cpu time     27.2800: real time     27.2985
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0791
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3527: real time     31.3896

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.5738943E+01  (-0.1098059E+02)
 number of electron     761.9999960 magnetization      -0.0000000
 augmentation part      -15.3528660 magnetization      -0.0004688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11233.38711305
  -exchange      EXHF   =      2069.30290257
  -V(xc)+E(xc)   XCENC  =      1531.17325431
  PAW double counting   =     62465.57386087   -61861.58300167
  entropy T*S    EENTRO =        -0.04497162
  eigenvalues    EBANDS =     -4705.22454408
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.35665018 eV

  energy without entropy =    -1014.31167856  energy(sigma->0) =    -1014.33416437
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2942
    SETDIJ:  cpu time      3.6872: real time      3.6890
     EDDAV:  cpu time     26.6074: real time     26.6257
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.6546: real time     30.6910

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.2326008E+01  (-0.1223900E+02)
 number of electron     761.9999962 magnetization       0.0000000
 augmentation part      -15.5512606 magnetization      -0.0038105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11238.92839374
  -exchange      EXHF   =      2070.04493821
  -V(xc)+E(xc)   XCENC  =      1531.24154759
  PAW double counting   =     62417.54706284   -61814.13736259
  entropy T*S    EENTRO =        -0.05246321
  eigenvalues    EBANDS =     -4697.57893385
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.03064226 eV

  energy without entropy =    -1011.97817905  energy(sigma->0) =    -1012.00441065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2891: real time      0.2956
    SETDIJ:  cpu time      3.6976: real time      3.6989
     EDDAV:  cpu time     27.7383: real time     27.7590
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8054: real time     31.8340

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.2186663E+01  (-0.6267005E+01)
 number of electron     761.9999963 magnetization      -0.0000000
 augmentation part      -15.5545380 magnetization       0.0140366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11238.85023204
  -exchange      EXHF   =      2069.13567010
  -V(xc)+E(xc)   XCENC  =      1531.29931798
  PAW double counting   =     62379.74623322   -61775.42001008
  entropy T*S    EENTRO =        -0.05215055
  eigenvalues    EBANDS =     -4699.90909589
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.21730477 eV

  energy without entropy =    -1014.16515422  energy(sigma->0) =    -1014.19122950
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2954
    SETDIJ:  cpu time      3.7278: real time      3.7296
     EDDAV:  cpu time     27.1748: real time     27.1933
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2637: real time     31.2991

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.2086099E+01  (-0.1290535E+02)
 number of electron     761.9999963 magnetization      -0.0000000
 augmentation part      -15.4687474 magnetization       0.0347918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11247.07628859
  -exchange      EXHF   =      2071.44998937
  -V(xc)+E(xc)   XCENC  =      1531.61330080
  PAW double counting   =     62362.76584168   -61758.90071471
  entropy T*S    EENTRO =        -0.02021418
  eigenvalues    EBANDS =     -4691.79608256
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.13120571 eV

  energy without entropy =    -1012.11099153  energy(sigma->0) =    -1012.12109862
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2933: real time      0.2939
    SETDIJ:  cpu time      3.7104: real time      3.7117
     EDDAV:  cpu time     27.4348: real time     27.4537
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5195: real time     31.5403

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2982574E+01  (-0.1036682E+02)
 number of electron     761.9999963 magnetization       0.0000000
 augmentation part      -15.2819474 magnetization       0.0112878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11243.30520230
  -exchange      EXHF   =      2069.95071692
  -V(xc)+E(xc)   XCENC  =      1531.51771873
  PAW double counting   =     62345.00852277   -61740.89676604
  entropy T*S    EENTRO =        -0.03434970
  eigenvalues    EBANDS =     -4697.18738301
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.11378013 eV

  energy without entropy =    -1015.07943043  energy(sigma->0) =    -1015.09660528
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2952
    SETDIJ:  cpu time      3.6974: real time      3.6993
     EDDAV:  cpu time     26.6598: real time     26.6777
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0803: real time      0.0803
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7189: real time     30.7549

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.3260666E+01  (-0.1254850E+02)
 number of electron     761.9999964 magnetization      -0.0000000
 augmentation part      -15.4495944 magnetization       0.0502719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11244.39996280
  -exchange      EXHF   =      2069.97162422
  -V(xc)+E(xc)   XCENC  =      1531.33622080
  PAW double counting   =     62339.06025241   -61736.07026421
  entropy T*S    EENTRO =        -0.04163503
  eigenvalues    EBANDS =     -4691.54231159
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.85311372 eV

  energy without entropy =    -1011.81147868  energy(sigma->0) =    -1011.83229620
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2833: real time      0.2963
    SETDIJ:  cpu time      3.6912: real time      3.6932
     EDDAV:  cpu time     27.7080: real time     27.7274
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0920: real time      0.0920
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7772: real time     31.8116

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.2611045E+01  (-0.6839824E+01)
 number of electron     761.9999964 magnetization       0.0000001
 augmentation part      -15.5178084 magnetization       0.0092470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11241.47529408
  -exchange      EXHF   =      2068.61490649
  -V(xc)+E(xc)   XCENC  =      1531.27120778
  PAW double counting   =     62330.01650506   -61725.99791960
  entropy T*S    EENTRO =        -0.03518324
  eigenvalues    EBANDS =     -4696.69134366
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.46415878 eV

  energy without entropy =    -1014.42897554  energy(sigma->0) =    -1014.44656716
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2960
    SETDIJ:  cpu time      3.6992: real time      3.7006
     EDDAV:  cpu time     26.7298: real time     26.7470
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7865: real time     30.8229

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.2505583E+01  (-0.1184306E+02)
 number of electron     761.9999964 magnetization      -0.0000001
 augmentation part      -15.5073170 magnetization       0.0161432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11248.15079829
  -exchange      EXHF   =      2071.72280904
  -V(xc)+E(xc)   XCENC  =      1531.57358324
  PAW double counting   =     62338.67668216   -61734.97431706
  entropy T*S    EENTRO =        -0.03469608
  eigenvalues    EBANDS =     -4690.60480136
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.95857586 eV

  energy without entropy =    -1011.92387979  energy(sigma->0) =    -1011.94122782
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2959
    SETDIJ:  cpu time      3.7004: real time      3.7016
     EDDAV:  cpu time     26.9433: real time     26.9613
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0039: real time     31.0396

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2945346E+01  (-0.1115634E+02)
 number of electron     761.9999964 magnetization       0.0000001
 augmentation part      -15.2690607 magnetization       0.0530224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11243.47401360
  -exchange      EXHF   =      2069.88491400
  -V(xc)+E(xc)   XCENC  =      1531.52873437
  PAW double counting   =     62333.84884541   -61729.97321175
  entropy T*S    EENTRO =        -0.03613439
  eigenvalues    EBANDS =     -4696.51601849
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.90392196 eV

  energy without entropy =    -1014.86778757  energy(sigma->0) =    -1014.88585477
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2952
    SETDIJ:  cpu time      3.7127: real time      3.7140
     EDDAV:  cpu time     26.6497: real time     26.6684
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7394: real time     30.7599

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.3004854E+01  (-0.1083790E+02)
 number of electron     761.9999964 magnetization      -0.0000001
 augmentation part      -15.5604549 magnetization       0.0842808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11244.73224023
  -exchange      EXHF   =      2069.65809570
  -V(xc)+E(xc)   XCENC  =      1531.40333867
  PAW double counting   =     62332.98533130   -61729.70720450
  entropy T*S    EENTRO =        -0.03130569
  eigenvalues    EBANDS =     -4691.30804545
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.89906772 eV

  energy without entropy =    -1011.86776202  energy(sigma->0) =    -1011.88341487
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2969
    SETDIJ:  cpu time      3.6956: real time      3.6974
     EDDAV:  cpu time     27.6769: real time     27.6978
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0777: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7323: real time     31.7723

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.1489735E+01  (-0.4958640E+01)
 number of electron     761.9999964 magnetization      -0.0000000
 augmentation part      -15.6098841 magnetization       0.0226466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11240.45278179
  -exchange      EXHF   =      2068.93553802
  -V(xc)+E(xc)   XCENC  =      1531.33122143
  PAW double counting   =     62325.16859950   -61720.84955935
  entropy T*S    EENTRO =        -0.04400148
  eigenvalues    EBANDS =     -4697.31078122
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.38880240 eV

  energy without entropy =    -1013.34480092  energy(sigma->0) =    -1013.36680166
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.6960: real time      3.6979
     EDDAV:  cpu time     27.0628: real time     27.0814
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1336: real time     31.1542

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.1391616E+01  (-0.1225165E+02)
 number of electron     761.9999964 magnetization       0.0000000
 augmentation part      -15.4580953 magnetization       0.0082341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11247.94204153
  -exchange      EXHF   =      2071.95934151
  -V(xc)+E(xc)   XCENC  =      1531.68546089
  PAW double counting   =     62332.27676924   -61728.25817851
  entropy T*S    EENTRO =        -0.02050299
  eigenvalues    EBANDS =     -4691.53099795
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.99718687 eV

  energy without entropy =    -1011.97668388  energy(sigma->0) =    -1011.98693537
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2955
    SETDIJ:  cpu time      3.7300: real time      3.7319
     EDDAV:  cpu time     27.0602: real time     27.0785
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1517: real time     31.1868

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.2469705E+01  (-0.1013611E+02)
 number of electron     761.9999964 magnetization       0.0000001
 augmentation part      -15.2346444 magnetization       0.0209227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11243.94921486
  -exchange      EXHF   =      2070.24845165
  -V(xc)+E(xc)   XCENC  =      1531.57661972
  PAW double counting   =     62328.58982649   -61724.57623650
  entropy T*S    EENTRO =        -0.03293316
  eigenvalues    EBANDS =     -4696.15636785
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.46689202 eV

  energy without entropy =    -1014.43395886  energy(sigma->0) =    -1014.45042544
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2952
    SETDIJ:  cpu time      3.7043: real time      3.7056
     EDDAV:  cpu time     26.7394: real time     26.7557
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0807: real time      0.0807
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8060: real time     30.8398

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.1826072E+01  (-0.1196998E+02)
 number of electron     761.9999964 magnetization      -0.0000001
 augmentation part      -15.4778804 magnetization       0.0316738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11244.09012340
  -exchange      EXHF   =      2069.45900313
  -V(xc)+E(xc)   XCENC  =      1531.30057950
  PAW double counting   =     62326.31497028   -61723.40898499
  entropy T*S    EENTRO =        -0.05035945
  eigenvalues    EBANDS =     -4691.99886713
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.64081957 eV

  energy without entropy =    -1012.59046013  energy(sigma->0) =    -1012.61563985
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2830: real time      0.2963
    SETDIJ:  cpu time      3.6944: real time      3.6962
     EDDAV:  cpu time     27.6461: real time     27.6658
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0778: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7038: real time     31.7387

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.7991895E+00  (-0.4790969E+01)
 number of electron     761.9999964 magnetization       0.0000001
 augmentation part      -15.6159055 magnetization       0.0019568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11241.81807965
  -exchange      EXHF   =      2068.81522968
  -V(xc)+E(xc)   XCENC  =      1531.33556930
  PAW double counting   =     62319.77902161   -61715.77513234
  entropy T*S    EENTRO =        -0.03985988
  eigenvalues    EBANDS =     -4695.56972025
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.44000903 eV

  energy without entropy =    -1013.40014915  energy(sigma->0) =    -1013.42007909
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2830: real time      0.2968
    SETDIJ:  cpu time      3.7130: real time      3.7148
     EDDAV:  cpu time     27.1353: real time     27.1546
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2105: real time     31.2456

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.1345716E+01  (-0.1038853E+02)
 number of electron     761.9999964 magnetization      -0.0000000
 augmentation part      -15.5523050 magnetization      -0.0057310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11248.41836268
  -exchange      EXHF   =      2071.67842951
  -V(xc)+E(xc)   XCENC  =      1531.65654815
  PAW double counting   =     62329.99451810   -61725.93162464
  entropy T*S    EENTRO =        -0.01680627
  eigenvalues    EBANDS =     -4690.88995736
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.09429269 eV

  energy without entropy =    -1012.07748642  energy(sigma->0) =    -1012.08588956
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2967: real time      0.2968
    SETDIJ:  cpu time      3.7155: real time      3.7173
     EDDAV:  cpu time     27.0152: real time     27.0332
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1071: real time     31.1270

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.2106388E+01  (-0.1045903E+02)
 number of electron     761.9999964 magnetization      -0.0000000
 augmentation part      -15.2300961 magnetization      -0.0050256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11244.21980060
  -exchange      EXHF   =      2070.87279265
  -V(xc)+E(xc)   XCENC  =      1531.62358884
  PAW double counting   =     62328.79985239   -61724.75883935
  entropy T*S    EENTRO =        -0.04643173
  eigenvalues    EBANDS =     -4696.30480531
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.20068062 eV

  energy without entropy =    -1014.15424889  energy(sigma->0) =    -1014.17746475
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2960
    SETDIJ:  cpu time      3.6983: real time      3.7003
     EDDAV:  cpu time     26.7003: real time     26.7186
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0802: real time      0.0802
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7623: real time     30.7978

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.1154518E+01  (-0.1274013E+02)
 number of electron     761.9999964 magnetization      -0.0000001
 augmentation part      -15.4329804 magnetization       0.0191472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11243.73349342
  -exchange      EXHF   =      2068.84016484
  -V(xc)+E(xc)   XCENC  =      1531.29171943
  PAW double counting   =     62325.01640023   -61722.04506612
  entropy T*S    EENTRO =        -0.03893292
  eigenvalues    EBANDS =     -4692.20991719
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.04616266 eV

  energy without entropy =    -1013.00722974  energy(sigma->0) =    -1013.02669620
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2952
    SETDIJ:  cpu time      3.7089: real time      3.7109
     EDDAV:  cpu time     27.2092: real time     27.2286
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2794: real time     31.3158

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.9560405E+00  (-0.6983990E+01)
 number of electron     761.9999964 magnetization       0.0000001
 augmentation part      -15.5084104 magnetization      -0.0209473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11240.14587192
  -exchange      EXHF   =      2068.79591057
  -V(xc)+E(xc)   XCENC  =      1531.26490182
  PAW double counting   =     62322.22801979   -61718.28280983
  entropy T*S    EENTRO =        -0.05890790
  eigenvalues    EBANDS =     -4697.63640818
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.00220316 eV

  energy without entropy =    -1013.94329527  energy(sigma->0) =    -1013.97274922
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2940
    SETDIJ:  cpu time      3.7101: real time      3.7114
     EDDAV:  cpu time     27.0750: real time     27.0932
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.1451: real time     31.1791

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.8706703E+00  (-0.1304689E+02)
 number of electron     761.9999964 magnetization       0.0000001
 augmentation part      -15.4773855 magnetization      -0.0679323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11247.72353215
  -exchange      EXHF   =      2071.03580630
  -V(xc)+E(xc)   XCENC  =      1531.59817107
  PAW double counting   =     62331.12870882   -61727.44626567
  entropy T*S    EENTRO =        -0.00850186
  eigenvalues    EBANDS =     -4691.54888192
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.13153291 eV

  energy without entropy =    -1013.12303105  energy(sigma->0) =    -1013.12728198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2956
    SETDIJ:  cpu time      3.7174: real time      3.7186
     EDDAV:  cpu time     26.6858: real time     26.7040
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7618: real time     30.7994

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.6320368E+00  (-0.9780101E+01)
 number of electron     761.9999964 magnetization      -0.0000000
 augmentation part      -15.1916718 magnetization      -0.0054663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11243.45245417
  -exchange      EXHF   =      2070.78046744
  -V(xc)+E(xc)   XCENC  =      1531.59674331
  PAW double counting   =     62330.01722474   -61726.19361400
  entropy T*S    EENTRO =        -0.03049418
  eigenvalues    EBANDS =     -4696.31440533
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.76356970 eV

  energy without entropy =    -1013.73307552  energy(sigma->0) =    -1013.74832261
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2956
    SETDIJ:  cpu time      3.7129: real time      3.7142
     EDDAV:  cpu time     26.8698: real time     26.8887
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9593: real time     30.9801

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) : 0.1433012E+01  (-0.1227537E+02)
 number of electron     761.9999964 magnetization      -0.0000000
 augmentation part      -15.3784074 magnetization      -0.0527641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11244.21457079
  -exchange      EXHF   =      2069.74650129
  -V(xc)+E(xc)   XCENC  =      1531.36547096
  PAW double counting   =     62332.94132616   -61730.10950884
  entropy T*S    EENTRO =        -0.02515197
  eigenvalues    EBANDS =     -4691.86758744
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.33055814 eV

  energy without entropy =    -1012.30540617  energy(sigma->0) =    -1012.31798216
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2967
    SETDIJ:  cpu time      3.7127: real time      3.7142
     EDDAV:  cpu time     27.5547: real time     27.5730
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6273: real time     31.6641

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1170013E+01  (-0.5937927E+01)
 number of electron     761.9999964 magnetization       0.0000001
 augmentation part      -15.5337837 magnetization      -0.0195929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11240.94700508
  -exchange      EXHF   =      2068.78579412
  -V(xc)+E(xc)   XCENC  =      1531.29341226
  PAW double counting   =     62327.37836449   -61723.54300473
  entropy T*S    EENTRO =        -0.05017136
  eigenvalues    EBANDS =     -4696.25092340
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.50057121 eV

  energy without entropy =    -1013.45039985  energy(sigma->0) =    -1013.47548553
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.7135: real time      3.7154
     EDDAV:  cpu time     27.0106: real time     27.0279
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0997: real time     31.1190

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.1108297E+01  (-0.1187477E+02)
 number of electron     761.9999964 magnetization      -0.0000001
 augmentation part      -15.4434586 magnetization       0.0107535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11247.67624058
  -exchange      EXHF   =      2071.35585849
  -V(xc)+E(xc)   XCENC  =      1531.61196824
  PAW double counting   =     62339.37448547   -61735.60279032
  entropy T*S    EENTRO =        -0.03514462
  eigenvalues    EBANDS =     -4691.25337331
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.39227415 eV

  energy without entropy =    -1012.35712953  energy(sigma->0) =    -1012.37470184
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2943
    SETDIJ:  cpu time      3.7198: real time      3.7214
     EDDAV:  cpu time     26.8885: real time     26.9061
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9672: real time     31.0018

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2025987E+01  (-0.9867660E+01)
 number of electron     761.9999964 magnetization       0.0000001
 augmentation part      -15.2606449 magnetization       0.0042320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11244.12190822
  -exchange      EXHF   =      2069.77987006
  -V(xc)+E(xc)   XCENC  =      1531.56415474
  PAW double counting   =     62338.74044831   -61734.98430088
  entropy T*S    EENTRO =        -0.02431979
  eigenvalues    EBANDS =     -4695.20516766
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.41826094 eV

  energy without entropy =    -1014.39394115  energy(sigma->0) =    -1014.40610104
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2956
    SETDIJ:  cpu time      3.7080: real time      3.7097
     EDDAV:  cpu time     26.4514: real time     26.4685
       DOS:  cpu time      0.0017: real time      0.0022
    CHARGE:  cpu time      0.0799: real time      0.0799
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.5220: real time     30.5569

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.2580316E+01  (-0.1070005E+02)
 number of electron     761.9999964 magnetization      -0.0000001
 augmentation part      -15.4244143 magnetization      -0.0133747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11244.50881392
  -exchange      EXHF   =      2070.13362429
  -V(xc)+E(xc)   XCENC  =      1531.39125014
  PAW double counting   =     62338.35295502   -61735.37615059
  entropy T*S    EENTRO =        -0.02892660
  eigenvalues    EBANDS =     -4691.63484563
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.83794480 eV

  energy without entropy =    -1011.80901820  energy(sigma->0) =    -1011.82348150
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2967
    SETDIJ:  cpu time      3.6956: real time      3.6975
     EDDAV:  cpu time     27.3135: real time     27.3324
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3709: real time     31.4078

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2353835E+01  (-0.8377156E+01)
 number of electron     761.9999964 magnetization       0.0000000
 augmentation part      -15.4377048 magnetization      -0.0259835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11241.08406252
  -exchange      EXHF   =      2069.24434194
  -V(xc)+E(xc)   XCENC  =      1531.34895027
  PAW double counting   =     62332.59945531   -61728.78026845
  entropy T*S    EENTRO =        -0.05291575
  eigenvalues    EBANDS =     -4697.30024346
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.19178018 eV

  energy without entropy =    -1014.13886443  energy(sigma->0) =    -1014.16532231
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2951
    SETDIJ:  cpu time      3.6983: real time      3.7002
     EDDAV:  cpu time     26.6028: real time     26.6207
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6762: real time     30.6962

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.1237070E+01  (-0.1333070E+02)
 number of electron     761.9999964 magnetization       0.0000000
 augmentation part      -15.4381841 magnetization      -0.0114360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11247.14412889
  -exchange      EXHF   =      2070.81975457
  -V(xc)+E(xc)   XCENC  =      1531.55458444
  PAW double counting   =     62337.18181594   -61733.82798335
  entropy T*S    EENTRO =        -0.00650752
  eigenvalues    EBANDS =     -4691.36520783
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.95471015 eV

  energy without entropy =    -1012.94820263  energy(sigma->0) =    -1012.95145639
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7036: real time      3.7054
     EDDAV:  cpu time     26.6604: real time     26.6786
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7398: real time     30.7599

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.1223623E+01  (-0.8484361E+01)
 number of electron     761.9999964 magnetization       0.0000000
 augmentation part      -15.3170713 magnetization      -0.0183481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11242.88236620
  -exchange      EXHF   =      2070.01057483
  -V(xc)+E(xc)   XCENC  =      1531.49053267
  PAW double counting   =     62335.97698776   -61732.42534765
  entropy T*S    EENTRO =        -0.03423085
  eigenvalues    EBANDS =     -4696.14744643
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.17833339 eV

  energy without entropy =    -1014.14410253  energy(sigma->0) =    -1014.16121796
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2966
    SETDIJ:  cpu time      3.7216: real time      3.7230
     EDDAV:  cpu time     26.3480: real time     26.3662
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0804: real time      0.0804
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.4332: real time     30.4686

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.1647325E+01  (-0.1285815E+02)
 number of electron     761.9999964 magnetization      -0.0000000
 augmentation part      -15.5334763 magnetization      -0.0446028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11245.24072844
  -exchange      EXHF   =      2070.51990735
  -V(xc)+E(xc)   XCENC  =      1531.49970086
  PAW double counting   =     62339.31999636   -61736.21957876
  entropy T*S    EENTRO =        -0.03879452
  eigenvalues    EBANDS =     -4692.20447375
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.53100842 eV

  energy without entropy =    -1012.49221390  energy(sigma->0) =    -1012.51161116
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2944: real time      0.2946
    SETDIJ:  cpu time      3.7003: real time      3.7021
     EDDAV:  cpu time     27.4797: real time     27.4983
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5546: real time     31.5752

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.8657974E+00  (-0.5012982E+01)
 number of electron     761.9999964 magnetization       0.0000000
 augmentation part      -15.5640612 magnetization      -0.0062567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11240.94706103
  -exchange      EXHF   =      2068.91693140
  -V(xc)+E(xc)   XCENC  =      1531.40199361
  PAW double counting   =     62329.23219082   -61725.04329356
  entropy T*S    EENTRO =        -0.04420187
  eigenvalues    EBANDS =     -4696.74632770
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.39680584 eV

  energy without entropy =    -1013.35260397  energy(sigma->0) =    -1013.37470490
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2839: real time      0.2943
    SETDIJ:  cpu time      3.6996: real time      3.7010
     EDDAV:  cpu time     27.0585: real time     27.0783
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0847: real time      0.0847
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.1295: real time     31.1611

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1149175E+01  (-0.1229107E+02)
 number of electron     761.9999964 magnetization      -0.0000000
 augmentation part      -15.4787904 magnetization      -0.0077723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11247.08026098
  -exchange      EXHF   =      2071.56910641
  -V(xc)+E(xc)   XCENC  =      1531.64275729
  PAW double counting   =     62337.14000664   -61733.37512699
  entropy T*S    EENTRO =        -0.04444503
  eigenvalues    EBANDS =     -4691.93263049
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.24763068 eV

  energy without entropy =    -1012.20318564  energy(sigma->0) =    -1012.22540816
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.3084
    SETDIJ:  cpu time      3.7274: real time      3.7293
     EDDAV:  cpu time     27.0984: real time     27.1164
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1999: real time     31.2341

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3487793E+01  (-0.1190453E+02)
 number of electron     761.9999964 magnetization      -0.0000001
 augmentation part      -15.1794255 magnetization      -0.0077307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11241.36409702
  -exchange      EXHF   =      2069.37968133
  -V(xc)+E(xc)   XCENC  =      1531.47586241
  PAW double counting   =     62331.54529371   -61727.75638281
  entropy T*S    EENTRO =        -0.04356354
  eigenvalues    EBANDS =     -4698.80518016
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.73542360 eV

  energy without entropy =    -1015.69186006  energy(sigma->0) =    -1015.71364183
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.6883: real time      3.6900
     EDDAV:  cpu time     26.7922: real time     26.8113
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8579: real time     30.8787

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.3144927E+01  (-0.1266568E+02)
 number of electron     761.9999964 magnetization       0.0000000
 augmentation part      -15.4824946 magnetization      -0.0090677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11242.57057927
  -exchange      EXHF   =      2069.06284685
  -V(xc)+E(xc)   XCENC  =      1531.28271825
  PAW double counting   =     62330.38051695   -61727.46994658
  entropy T*S    EENTRO =        -0.04625317
  eigenvalues    EBANDS =     -4693.06276239
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.59049687 eV

  energy without entropy =    -1012.54424370  energy(sigma->0) =    -1012.56737029
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2956
    SETDIJ:  cpu time      3.6895: real time      3.6913
     EDDAV:  cpu time     27.4512: real time     27.4697
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.5024: real time     31.5367

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1875966E+01  (-0.7047889E+01)
 number of electron     761.9999964 magnetization       0.0000000
 augmentation part      -15.4973802 magnetization      -0.0192416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11238.65395858
  -exchange      EXHF   =      2068.67256625
  -V(xc)+E(xc)   XCENC  =      1531.22932094
  PAW double counting   =     62322.36667449   -61718.42646921
  entropy T*S    EENTRO =        -0.05298410
  eigenvalues    EBANDS =     -4699.43457551
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.46646323 eV

  energy without entropy =    -1014.41347913  energy(sigma->0) =    -1014.43997118
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2960: real time      0.2966
    SETDIJ:  cpu time      3.6980: real time      3.6993
     EDDAV:  cpu time     26.7418: real time     26.7626
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8150: real time     30.8377

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.1951652E+01  (-0.1318150E+02)
 number of electron     761.9999964 magnetization      -0.0000000
 augmentation part      -15.4236896 magnetization      -0.0266583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11247.25405736
  -exchange      EXHF   =      2071.47666062
  -V(xc)+E(xc)   XCENC  =      1531.60397850
  PAW double counting   =     62332.73566577   -61729.15686127
  entropy T*S    EENTRO =        -0.04515461
  eigenvalues    EBANDS =     -4691.70800580
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.51481167 eV

  energy without entropy =    -1012.46965706  energy(sigma->0) =    -1012.49223436
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2866: real time      0.3019
    SETDIJ:  cpu time      3.6969: real time      3.6986
     EDDAV:  cpu time     26.7785: real time     26.7973
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8426: real time     30.8785

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.2458519E+01  (-0.1050858E+02)
 number of electron     761.9999964 magnetization       0.0000001
 augmentation part      -15.2559034 magnetization       0.0073353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11243.70869015
  -exchange      EXHF   =      2069.39425910
  -V(xc)+E(xc)   XCENC  =      1531.54244353
  PAW double counting   =     62331.56971732   -61727.79150078
  entropy T*S    EENTRO =        -0.01413705
  eigenvalues    EBANDS =     -4695.79838561
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.97333115 eV

  energy without entropy =    -1014.95919409  energy(sigma->0) =    -1014.96626262
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2853: real time      0.3014
    SETDIJ:  cpu time      3.7001: real time      3.7018
     EDDAV:  cpu time     26.4047: real time     26.4226
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0814: real time      0.0822
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.4740: real time     30.5106

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.3759292E+01  (-0.1032082E+02)
 number of electron     761.9999964 magnetization      -0.0000001
 augmentation part      -15.4972347 magnetization      -0.0346181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11244.67804003
  -exchange      EXHF   =      2070.45873107
  -V(xc)+E(xc)   XCENC  =      1531.41999331
  PAW double counting   =     62331.86729922   -61728.67066211
  entropy T*S    EENTRO =        -0.04901441
  eigenvalues    EBANDS =     -4691.39530888
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1011.21403935 eV

  energy without entropy =    -1011.16502494  energy(sigma->0) =    -1011.18953215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2854: real time      0.3014
    SETDIJ:  cpu time      3.7142: real time      3.7161
     EDDAV:  cpu time     28.0290: real time     28.0483
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     32.0301: real time     32.0673

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.2365406E+01  (-0.4592328E+01)
 number of electron     761.9999964 magnetization      -0.0000001
 augmentation part      -15.4972347 magnetization      -0.0346181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54574.27999551
  -Hartree energ DENC   =    -11240.46970262
  -exchange      EXHF   =      2068.48585252
  -V(xc)+E(xc)   XCENC  =      1531.31772262
  PAW double counting   =     62323.37701666   -61719.19996775
  entropy T*S    EENTRO =        -0.04487015
  eigenvalues    EBANDS =     -4696.87845932
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.57944556 eV

  energy without entropy =    -1013.53457541  energy(sigma->0) =    -1013.55701048
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.5086       2 -73.3963       3 -73.1874       4 -73.5096       5 -73.6520
       6 -73.5549       7 -73.3450       8 -73.4869       9 -74.3282      10 -73.4517
      11 -73.5354      12 -72.8966      13 -73.5673      14 -75.2194      15 -73.4667
      16 -73.5066      17 -72.8469      18 -73.4601      19 -73.4162      20 -70.3070
      21 -72.8222      22 -73.3072      23 -73.2469      24 -73.3014      25 -73.3259
      26 -73.7324      27 -72.7528      28 -69.3804      29 -73.2730      30 -73.4812
      31 -73.5511      32 -73.4326      33 -61.0675      34 -61.9563      35 -61.3784
      36 -61.1111      37 -61.2185      38 -61.3401      39 -61.0252      40 -61.0057
      41 -61.2183      42 -61.4681      43 -61.4183      44 -61.2565      45 -61.2531
      46 -61.0565      47 -61.2444      48 -61.3996      49 -61.1680      50 -61.2680
      51 -61.3768      52 -61.2742      53 -61.4819      54 -61.0937      55 -61.4891
      56 -61.6050      57 -61.4334      58 -61.4841      59 -61.1507      60 -61.1460
      61 -61.1069      62 -61.0591      63 -61.1380      64 -61.3318      65 -61.4525
      66 -60.9374      67 -61.4171      68 -61.0899      69 -61.1162      70 -61.1964
      71 -61.2356      72 -60.7531      73 -61.2109      74 -61.2995      75 -61.0043
      76 -61.3136      77 -64.3379      78 -61.4366      79 -61.3548      80 -61.2913
      81 -61.2951      82 -61.6115      83 -61.3451      84 -61.4516      85 -61.1429
      86 -61.3113      87 -61.2782      88 -61.2162      89 -61.3051      90 -61.2915
      91 -61.3971      92 -61.3459      93 -61.4644      94 -61.1646      95 -61.5194



 E-fermi :   8.0904     XC(G=0):  -9.3488     alpha+bet :-16.8580

 Fermi energy:         8.1365613062

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.4263      1.00000
      2     -31.1591      1.00000
      3     -30.8308      1.00000
      4     -30.5017      1.00000
      5     -30.4026      1.00000
      6     -30.3375      1.00000
      7     -30.3049      1.00000
      8     -30.2684      1.00000
      9     -30.2473      1.00000
     10     -30.2369      1.00000
     11     -30.2192      1.00000
     12     -30.2144      1.00000
     13     -30.1989      1.00000
     14     -30.1902      1.00000
     15     -30.1789      1.00000
     16     -30.1604      1.00000
     17     -30.1398      1.00000
     18     -30.1245      1.00000
     19     -30.1121      1.00000
     20     -30.1059      1.00000
     21     -30.0622      1.00000
     22     -30.0546      1.00000
     23     -30.0343      1.00000
     24     -30.0322      1.00000
     25     -29.9991      1.00000
     26     -29.9854      1.00000
     27     -29.9133      1.00000
     28     -29.8681      1.00000
     29     -29.7783      1.00000
     30     -29.6659      1.00000
     31     -28.4211      1.00000
     32     -27.5826      1.00000
     33     -19.4690      1.00000
     34     -16.2769      1.00000
     35     -16.1482      1.00000
     36     -16.1389      1.00000
     37     -15.9979      1.00000
     38     -15.8508      1.00000
     39     -15.8187      1.00000
     40     -15.8071      1.00000
     41     -15.7183      1.00000
     42     -15.5686      1.00000
     43     -15.5581      1.00000
     44     -15.5274      1.00000
     45     -15.4947      1.00000
     46     -15.4422      1.00000
     47     -15.4367      1.00000
     48     -15.4183      1.00000
     49     -15.3581      1.00000
     50     -15.3453      1.00000
     51     -15.3075      1.00000
     52     -15.2871      1.00000
     53     -15.2790      1.00000
     54     -15.2529      1.00000
     55     -15.2191      1.00000
     56     -15.1972      1.00000
     57     -15.1900      1.00000
     58     -15.1345      1.00000
     59     -15.1160      1.00000
     60     -15.0924      1.00000
     61     -15.0729      1.00000
     62     -15.0550      1.00000
     63     -15.0002      1.00000
     64     -14.9949      1.00000
     65     -14.9677      1.00000
     66     -14.9287      1.00000
     67     -14.8762      1.00000
     68     -14.8151      1.00000
     69     -14.7911      1.00000
     70     -14.6592      1.00000
     71     -14.5939      1.00000
     72     -14.4625      1.00000
     73     -14.4380      1.00000
     74     -14.4341      1.00000
     75     -14.3773      1.00000
     76     -14.3637      1.00000
     77     -14.2723      1.00000
     78     -14.2565      1.00000
     79     -14.2237      1.00000
     80     -14.1466      1.00000
     81     -14.1308      1.00000
     82     -13.5584      1.00000
     83     -13.3856      1.00000
     84     -13.3499      1.00000
     85     -13.2546      1.00000
     86     -13.2465      1.00000
     87     -13.2139      1.00000
     88     -13.2051      1.00000
     89     -13.1347      1.00000
     90     -13.0731      1.00000
     91     -12.9768      1.00000
     92     -12.9526      1.00000
     93     -12.9078      1.00000
     94     -12.8597      1.00000
     95     -12.6244      1.00000
     96     -12.4071      1.00000
     97     -12.2833      1.00000
     98     -12.1732      1.00000
     99     -12.0343      1.00000
    100     -11.9978      1.00000
    101     -11.9439      1.00000
    102     -11.9371      1.00000
    103     -11.9202      1.00000
    104     -11.9073      1.00000
    105     -11.8689      1.00000
    106     -11.8157      1.00000
    107     -11.7965      1.00000
    108     -11.7614      1.00000
    109     -11.7217      1.00000
    110     -11.6910      1.00000
    111     -11.6865      1.00000
    112     -11.6609      1.00000
    113     -11.6524      1.00000
    114     -11.6228      1.00000
    115     -11.5957      1.00000
    116     -11.5692      1.00000
    117     -11.5589      1.00000
    118     -11.5518      1.00000
    119     -11.5349      1.00000
    120     -11.5324      1.00000
    121     -11.5180      1.00000
    122     -11.5080      1.00000
    123     -11.4990      1.00000
    124     -11.4787      1.00000
    125     -11.4561      1.00000
    126     -11.4373      1.00000
    127     -11.4222      1.00000
    128     -11.4034      1.00000
    129     -11.3884      1.00000
    130     -11.3693      1.00000
    131     -11.3489      1.00000
    132     -11.3195      1.00000
    133     -11.2990      1.00000
    134     -11.2217      1.00000
    135     -11.2014      1.00000
    136     -11.1577      1.00000
    137     -11.0983      1.00000
    138     -11.0027      1.00000
    139     -10.9804      1.00000
    140     -10.7658      1.00000
    141     -10.7174      1.00000
    142     -10.5222      1.00000
    143     -10.4525      1.00000
    144     -10.1626      1.00000
    145     -10.1256      1.00000
    146     -10.0720      1.00000
    147     -10.0122      1.00000
    148      -9.9942      1.00000
    149      -9.8776      1.00000
    150      -9.8731      1.00000
    151      -9.7734      1.00000
    152      -9.7649      1.00000
    153      -9.7487      1.00000
    154      -9.6915      1.00000
    155      -9.6559      1.00000
    156      -9.6023      1.00000
    157      -9.5833      1.00000
    158      -9.5102      1.00000
    159      -9.4737      1.00000
    160      -9.4041      1.00000
    161      -9.4011      1.00000
    162      -9.3785      1.00000
    163      -9.3503      1.00000
    164      -9.3254      1.00000
    165      -9.2945      1.00000
    166      -9.2524      1.00000
    167      -9.2414      1.00000
    168      -9.2194      1.00000
    169      -9.1823      1.00000
    170      -9.1567      1.00000
    171      -9.1177      1.00000
    172      -9.0937      1.00000
    173      -9.0738      1.00000
    174      -9.0414      1.00000
    175      -8.9747      1.00000
    176      -8.9259      1.00000
    177      -8.9053      1.00000
    178      -8.8713      1.00000
    179      -8.8017      1.00000
    180      -8.6946      1.00000
    181      -8.6189      1.00000
    182      -8.6069      1.00000
    183      -8.4972      1.00000
    184      -8.4695      1.00000
    185      -8.4429      1.00000
    186      -8.2178      1.00000
    187      -8.1923      1.00000
    188      -8.0648      1.00000
    189      -7.5311      1.00000
    190      -7.5014      1.00000
    191      -7.4764      1.00000
    192      -0.8738      1.00000
    193      -0.7619      1.00000
    194       0.2191      1.00000
    195       0.2263      1.00000
    196       0.2602      1.00000
    197       0.2770      1.00000
    198       0.3803      1.00000
    199       0.4335      1.00000
    200       0.5762      1.00000
    201       1.0007      1.00000
    202       1.0679      1.00000
    203       1.0905      1.00000
    204       1.1257      1.00000
    205       1.1445      1.00000
    206       1.1514      1.00000
    207       1.1695      1.00000
    208       1.1795      1.00000
    209       1.2052      1.00000
    210       1.2180      1.00000
    211       1.2387      1.00000
    212       1.2539      1.00000
    213       1.2589      1.00000
    214       1.2635      1.00000
    215       1.2980      1.00000
    216       1.3036      1.00000
    217       1.3245      1.00000
    218       1.3404      1.00000
    219       1.3544      1.00000
    220       1.3655      1.00000
    221       1.3785      1.00000
    222       1.4040      1.00000
    223       1.4252      1.00000
    224       1.4492      1.00000
    225       1.4788      1.00000
    226       1.4977      1.00000
    227       1.5052      1.00000
    228       1.5347      1.00000
    229       1.5452      1.00000
    230       1.5583      1.00000
    231       1.5759      1.00000
    232       1.5795      1.00000
    233       1.6064      1.00000
    234       1.6129      1.00000
    235       1.6354      1.00000
    236       1.6582      1.00000
    237       1.6647      1.00000
    238       1.7050      1.00000
    239       1.7227      1.00000
    240       1.7260      1.00000
    241       1.7386      1.00000
    242       1.7490      1.00000
    243       1.7596      1.00000
    244       1.7998      1.00000
    245       1.8174      1.00000
    246       1.8272      1.00000
    247       1.8456      1.00000
    248       1.8629      1.00000
    249       1.8960      1.00000
    250       1.9035      1.00000
    251       1.9266      1.00000
    252       1.9336      1.00000
    253       1.9677      1.00000
    254       2.0088      1.00000
    255       2.0184      1.00000
    256       2.0518      1.00000
    257       2.0868      1.00000
    258       2.1138      1.00000
    259       2.1291      1.00000
    260       2.1467      1.00000
    261       2.1930      1.00000
    262       2.2031      1.00000
    263       2.2332      1.00000
    264       2.2701      1.00000
    265       2.3295      1.00000
    266       2.3958      1.00000
    267       2.4077      1.00000
    268       2.4667      1.00000
    269       2.4750      1.00000
    270       2.5391      1.00000
    271       2.5564      1.00000
    272       2.5600      1.00000
    273       2.5839      1.00000
    274       2.6135      1.00000
    275       2.6410      1.00000
    276       2.7109      1.00000
    277       2.7357      1.00000
    278       2.7460      1.00000
    279       2.7884      1.00000
    280       2.8242      1.00000
    281       2.8781      1.00000
    282       2.9003      1.00000
    283       2.9564      1.00000
    284       2.9751      1.00000
    285       2.9941      1.00000
    286       3.0057      1.00000
    287       3.0243      1.00000
    288       3.0284      1.00000
    289       3.0423      1.00000
    290       3.0761      1.00000
    291       3.0955      1.00000
    292       3.1118      1.00000
    293       3.1298      1.00000
    294       3.1438      1.00000
    295       3.1599      1.00000
    296       3.1801      1.00000
    297       3.2008      1.00000
    298       3.2079      1.00000
    299       3.2207      1.00000
    300       3.2326      1.00000
    301       3.2566      1.00000
    302       3.2638      1.00000
    303       3.2940      1.00000
    304       3.3118      1.00000
    305       3.3258      1.00000
    306       3.3341      1.00000
    307       3.3437      1.00000
    308       3.3778      1.00000
    309       3.3802      1.00000
    310       3.4048      1.00000
    311       3.4221      1.00000
    312       3.4380      1.00000
    313       3.4637      1.00000
    314       3.4709      1.00000
    315       3.4821      1.00000
    316       3.4905      1.00000
    317       3.5134      1.00000
    318       3.5404      1.00000
    319       3.5645      1.00000
    320       3.5753      1.00000
    321       3.5965      1.00000
    322       3.6040      1.00000
    323       3.6176      1.00000
    324       3.6234      1.00000
    325       3.6505      1.00000
    326       3.6660      1.00000
    327       3.6848      1.00000
    328       3.7101      1.00000
    329       3.7395      1.00000
    330       3.7469      1.00000
    331       3.7635      1.00000
    332       3.7854      1.00000
    333       3.8018      1.00000
    334       3.8123      1.00000
    335       3.8419      1.00000
    336       3.8629      1.00000
    337       3.8657      1.00000
    338       3.8898      1.00000
    339       3.9009      1.00000
    340       3.9103      1.00000
    341       3.9337      1.00000
    342       3.9466      1.00000
    343       3.9722      1.00000
    344       3.9854      1.00000
    345       4.0090      1.00000
    346       4.0223      1.00000
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    348       4.0390      1.00000
    349       4.0773      1.00000
    350       4.0887      1.00000
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    355       4.2407      1.00000
    356       4.2775      1.00000
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    358       4.3413      1.00000
    359       4.3608      1.00000
    360       4.3932      1.00000
    361       4.4322      1.00000
    362       4.4487      1.00000
    363       4.4669      1.00000
    364       4.4786      1.00000
    365       4.4998      1.00000
    366       4.5198      1.00000
    367       4.5640      1.00000
    368       4.5964      1.00000
    369       4.6550      1.00000
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    381       8.1339      0.53037
    382       8.1431      0.42639
    383       8.1980      0.04104
    384       8.2373      0.00220
    385       8.3182      0.00000
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    400       8.8498      0.00000
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    454       9.2871      0.00000
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    463       9.5133      0.00000
    464       9.6765      0.00000
 Fermi energy:         8.0903899649

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.4292      1.00000
      2     -31.1539      1.00000
      3     -30.8239      1.00000
      4     -30.5022      1.00000
      5     -30.4120      1.00000
      6     -30.3487      1.00000
      7     -30.3123      1.00000
      8     -30.2700      1.00000
      9     -30.2505      1.00000
     10     -30.2376      1.00000
     11     -30.2206      1.00000
     12     -30.2148      1.00000
     13     -30.2003      1.00000
     14     -30.1933      1.00000
     15     -30.1803      1.00000
     16     -30.1621      1.00000
     17     -30.1402      1.00000
     18     -30.1257      1.00000
     19     -30.1103      1.00000
     20     -30.1067      1.00000
     21     -30.0694      1.00000
     22     -30.0554      1.00000
     23     -30.0356      1.00000
     24     -30.0338      1.00000
     25     -30.0007      1.00000
     26     -29.9875      1.00000
     27     -29.9136      1.00000
     28     -29.8610      1.00000
     29     -29.8068      1.00000
     30     -29.6670      1.00000
     31     -28.3629      1.00000
     32     -27.6040      1.00000
     33     -19.4655      1.00000
     34     -16.2763      1.00000
     35     -16.1471      1.00000
     36     -16.1384      1.00000
     37     -15.9974      1.00000
     38     -15.8501      1.00000
     39     -15.8180      1.00000
     40     -15.8064      1.00000
     41     -15.7172      1.00000
     42     -15.5673      1.00000
     43     -15.5569      1.00000
     44     -15.5264      1.00000
     45     -15.4929      1.00000
     46     -15.4412      1.00000
     47     -15.4359      1.00000
     48     -15.4178      1.00000
     49     -15.3569      1.00000
     50     -15.3440      1.00000
     51     -15.3065      1.00000
     52     -15.2854      1.00000
     53     -15.2778      1.00000
     54     -15.2517      1.00000
     55     -15.2174      1.00000
     56     -15.1957      1.00000
     57     -15.1891      1.00000
     58     -15.1342      1.00000
     59     -15.1135      1.00000
     60     -15.0919      1.00000
     61     -15.0726      1.00000
     62     -15.0545      1.00000
     63     -15.0006      1.00000
     64     -14.9944      1.00000
     65     -14.9671      1.00000
     66     -14.9283      1.00000
     67     -14.8753      1.00000
     68     -14.8138      1.00000
     69     -14.7892      1.00000
     70     -14.6578      1.00000
     71     -14.5927      1.00000
     72     -14.4621      1.00000
     73     -14.4369      1.00000
     74     -14.4332      1.00000
     75     -14.3765      1.00000
     76     -14.3634      1.00000
     77     -14.2709      1.00000
     78     -14.2566      1.00000
     79     -14.2237      1.00000
     80     -14.1445      1.00000
     81     -14.1287      1.00000
     82     -13.5579      1.00000
     83     -13.3844      1.00000
     84     -13.3490      1.00000
     85     -13.2531      1.00000
     86     -13.2454      1.00000
     87     -13.2126      1.00000
     88     -13.2040      1.00000
     89     -13.1302      1.00000
     90     -13.0720      1.00000
     91     -12.9742      1.00000
     92     -12.9520      1.00000
     93     -12.9073      1.00000
     94     -12.8587      1.00000
     95     -12.6232      1.00000
     96     -12.4099      1.00000
     97     -12.2857      1.00000
     98     -12.1733      1.00000
     99     -12.0318      1.00000
    100     -11.9977      1.00000
    101     -11.9438      1.00000
    102     -11.9365      1.00000
    103     -11.9210      1.00000
    104     -11.9087      1.00000
    105     -11.8671      1.00000
    106     -11.8180      1.00000
    107     -11.7965      1.00000
    108     -11.7629      1.00000
    109     -11.7233      1.00000
    110     -11.6914      1.00000
    111     -11.6855      1.00000
    112     -11.6622      1.00000
    113     -11.6534      1.00000
    114     -11.6235      1.00000
    115     -11.5967      1.00000
    116     -11.5694      1.00000
    117     -11.5597      1.00000
    118     -11.5541      1.00000
    119     -11.5372      1.00000
    120     -11.5348      1.00000
    121     -11.5186      1.00000
    122     -11.5095      1.00000
    123     -11.5006      1.00000
    124     -11.4801      1.00000
    125     -11.4584      1.00000
    126     -11.4382      1.00000
    127     -11.4237      1.00000
    128     -11.4048      1.00000
    129     -11.3908      1.00000
    130     -11.3698      1.00000
    131     -11.3491      1.00000
    132     -11.3248      1.00000
    133     -11.3018      1.00000
    134     -11.2234      1.00000
    135     -11.2018      1.00000
    136     -11.1598      1.00000
    137     -11.0957      1.00000
    138     -11.0111      1.00000
    139     -10.9713      1.00000
    140     -10.7740      1.00000
    141     -10.7112      1.00000
    142     -10.5278      1.00000
    143     -10.4465      1.00000
    144     -10.1641      1.00000
    145     -10.1257      1.00000
    146     -10.0712      1.00000
    147     -10.0128      1.00000
    148      -9.9937      1.00000
    149      -9.8789      1.00000
    150      -9.8728      1.00000
    151      -9.7728      1.00000
    152      -9.7632      1.00000
    153      -9.7497      1.00000
    154      -9.6931      1.00000
    155      -9.6555      1.00000
    156      -9.6033      1.00000
    157      -9.5864      1.00000
    158      -9.5099      1.00000
    159      -9.4747      1.00000
    160      -9.4042      1.00000
    161      -9.4024      1.00000
    162      -9.3788      1.00000
    163      -9.3504      1.00000
    164      -9.3249      1.00000
    165      -9.2933      1.00000
    166      -9.2549      1.00000
    167      -9.2420      1.00000
    168      -9.2211      1.00000
    169      -9.1843      1.00000
    170      -9.1572      1.00000
    171      -9.1140      1.00000
    172      -9.0921      1.00000
    173      -9.0743      1.00000
    174      -9.0425      1.00000
    175      -8.9711      1.00000
    176      -8.9255      1.00000
    177      -8.9064      1.00000
    178      -8.8643      1.00000
    179      -8.7858      1.00000
    180      -8.6904      1.00000
    181      -8.6149      1.00000
    182      -8.6018      1.00000
    183      -8.4997      1.00000
    184      -8.4799      1.00000
    185      -8.4422      1.00000
    186      -8.2122      1.00000
    187      -8.1784      1.00000
    188      -8.0756      1.00000
    189      -7.5348      1.00000
    190      -7.5050      1.00000
    191      -7.4676      1.00000
    192      -0.8723      1.00000
    193      -0.7592      1.00000
    194       0.2205      1.00000
    195       0.2271      1.00000
    196       0.2622      1.00000
    197       0.2786      1.00000
    198       0.3822      1.00000
    199       0.4354      1.00000
    200       0.5790      1.00000
    201       1.0028      1.00000
    202       1.0695      1.00000
    203       1.0929      1.00000
    204       1.1280      1.00000
    205       1.1456      1.00000
    206       1.1533      1.00000
    207       1.1718      1.00000
    208       1.1810      1.00000
    209       1.2060      1.00000
    210       1.2187      1.00000
    211       1.2407      1.00000
    212       1.2553      1.00000
    213       1.2606      1.00000
    214       1.2649      1.00000
    215       1.2997      1.00000
    216       1.3048      1.00000
    217       1.3262      1.00000
    218       1.3422      1.00000
    219       1.3564      1.00000
    220       1.3667      1.00000
    221       1.3804      1.00000
    222       1.4056      1.00000
    223       1.4269      1.00000
    224       1.4506      1.00000
    225       1.4796      1.00000
    226       1.4993      1.00000
    227       1.5074      1.00000
    228       1.5362      1.00000
    229       1.5468      1.00000
    230       1.5603      1.00000
    231       1.5774      1.00000
    232       1.5818      1.00000
    233       1.6078      1.00000
    234       1.6145      1.00000
    235       1.6357      1.00000
    236       1.6605      1.00000
    237       1.6666      1.00000
    238       1.7056      1.00000
    239       1.7246      1.00000
    240       1.7273      1.00000
    241       1.7392      1.00000
    242       1.7506      1.00000
    243       1.7607      1.00000
    244       1.8011      1.00000
    245       1.8191      1.00000
    246       1.8298      1.00000
    247       1.8462      1.00000
    248       1.8639      1.00000
    249       1.8968      1.00000
    250       1.9052      1.00000
    251       1.9279      1.00000
    252       1.9352      1.00000
    253       1.9701      1.00000
    254       2.0115      1.00000
    255       2.0200      1.00000
    256       2.0526      1.00000
    257       2.0884      1.00000
    258       2.1153      1.00000
    259       2.1299      1.00000
    260       2.1479      1.00000
    261       2.1947      1.00000
    262       2.2040      1.00000
    263       2.2353      1.00000
    264       2.2736      1.00000
    265       2.3309      1.00000
    266       2.3982      1.00000
    267       2.4088      1.00000
    268       2.4685      1.00000
    269       2.4761      1.00000
    270       2.5411      1.00000
    271       2.5587      1.00000
    272       2.5624      1.00000
    273       2.5850      1.00000
    274       2.6152      1.00000
    275       2.6430      1.00000
    276       2.7113      1.00000
    277       2.7372      1.00000
    278       2.7472      1.00000
    279       2.7884      1.00000
    280       2.8252      1.00000
    281       2.8799      1.00000
    282       2.9026      1.00000
    283       2.9606      1.00000
    284       2.9773      1.00000
    285       2.9982      1.00000
    286       3.0075      1.00000
    287       3.0259      1.00000
    288       3.0310      1.00000
    289       3.0440      1.00000
    290       3.0775      1.00000
    291       3.0978      1.00000
    292       3.1140      1.00000
    293       3.1314      1.00000
    294       3.1453      1.00000
    295       3.1621      1.00000
    296       3.1814      1.00000
    297       3.2025      1.00000
    298       3.2087      1.00000
    299       3.2225      1.00000
    300       3.2342      1.00000
    301       3.2578      1.00000
    302       3.2658      1.00000
    303       3.2953      1.00000
    304       3.3145      1.00000
    305       3.3277      1.00000
    306       3.3358      1.00000
    307       3.3443      1.00000
    308       3.3801      1.00000
    309       3.3824      1.00000
    310       3.4073      1.00000
    311       3.4239      1.00000
    312       3.4392      1.00000
    313       3.4661      1.00000
    314       3.4737      1.00000
    315       3.4841      1.00000
    316       3.4933      1.00000
    317       3.5144      1.00000
    318       3.5423      1.00000
    319       3.5665      1.00000
    320       3.5788      1.00000
    321       3.5981      1.00000
    322       3.6048      1.00000
    323       3.6193      1.00000
    324       3.6240      1.00000
    325       3.6521      1.00000
    326       3.6685      1.00000
    327       3.6862      1.00000
    328       3.7117      1.00000
    329       3.7419      1.00000
    330       3.7483      1.00000
    331       3.7660      1.00000
    332       3.7902      1.00000
    333       3.8045      1.00000
    334       3.8139      1.00000
    335       3.8440      1.00000
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    344       3.9871      1.00000
    345       4.0096      1.00000
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    381       8.0474      0.88809
    382       8.1337      0.11011
    383       8.1934      0.00179
    384       8.2431      0.00001
    385       8.2675      0.00000
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    446       9.1792      0.00000
    447       9.1873      0.00000
    448       9.2011      0.00000
    449       9.2048      0.00000
    450       9.2256      0.00000
    451       9.2332      0.00000
    452       9.2622      0.00000
    453       9.2699      0.00000
    454       9.2938      0.00000
    455       9.3031      0.00000
    456       9.3451      0.00000
    457       9.3546      0.00000
    458       9.3947      0.00000
    459       9.4434      0.00000
    460       9.4866      0.00000
    461       9.5008      0.00000
    462       9.5707      0.00000
    463       9.6597      0.00000
    464       9.7183      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.727 -16.302   0.009   0.017   0.026  -0.005  -0.010  -0.020
-16.302   8.053  -0.005  -0.008  -0.012   0.004   0.006   0.010
  0.009  -0.005  10.561  -0.006  -0.001  -5.305   0.006   0.002
  0.017  -0.008  -0.006  10.559   0.006   0.006  -5.303  -0.005
  0.026  -0.012  -0.001   0.006  10.558   0.002  -0.005  -5.304
 -0.005   0.004  -5.305   0.006   0.002  14.045  -0.006  -0.002
 -0.010   0.006   0.006  -5.303  -0.005  -0.006  14.043   0.004
 -0.020   0.010   0.002  -0.005  -5.304  -0.002   0.004  14.045
 -0.001   0.000   0.007  -0.000   0.003  -0.004  -0.000  -0.001
 -0.003   0.001   0.005   0.003  -0.000  -0.002  -0.001  -0.000
 -0.000   0.000  -0.002   0.006  -0.004   0.001  -0.003   0.003
  0.004  -0.001  -0.000   0.007   0.005  -0.000  -0.004  -0.002
 -0.001   0.000  -0.003  -0.000   0.007   0.001  -0.000  -0.005
  0.002  -0.000  -0.014   0.000  -0.005   0.010   0.000   0.002
  0.007  -0.003  -0.010  -0.005   0.000   0.005   0.002   0.000
  0.001  -0.000   0.003  -0.011   0.009  -0.001   0.006  -0.006
 -0.008   0.003   0.000  -0.014  -0.009   0.000   0.009   0.005
  0.001  -0.001   0.005   0.000  -0.015  -0.002   0.000   0.010
  0.000  -0.000   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.004   0.002  -0.000  -0.001  -0.002   0.002   0.000  -0.000
 -0.000  -0.000   0.008  -0.001   0.000  -0.002  -0.001  -0.000
 -0.002   0.001   0.002  -0.016   0.001   0.000   0.004  -0.002
  0.002  -0.001   0.000  -0.003   0.007  -0.000   0.003  -0.002
  0.001  -0.000   0.001   0.001  -0.002   0.001  -0.001   0.003
 -0.003   0.002  -0.000  -0.001  -0.010   0.000   0.000   0.002
  0.000  -0.000   0.012  -0.000  -0.003  -0.004   0.000   0.001
 -0.004   0.002  -0.000  -0.001  -0.002   0.002   0.001  -0.000
 -0.000  -0.000   0.007  -0.001   0.000  -0.002  -0.001  -0.000
 -0.002   0.001   0.002  -0.016   0.001   0.000   0.004  -0.002
  0.002  -0.001   0.000  -0.003   0.007  -0.000   0.003  -0.002
  0.001  -0.000   0.001   0.001  -0.002   0.001  -0.001   0.002
 -0.003   0.002  -0.000  -0.001  -0.010   0.000   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.729 -16.304   0.009   0.017   0.027  -0.005  -0.010  -0.020
-16.304   8.055  -0.005  -0.008  -0.012   0.004   0.006   0.010
  0.009  -0.005  10.561  -0.005  -0.001  -5.306   0.006   0.002
  0.017  -0.008  -0.005  10.561   0.007   0.006  -5.305  -0.006
  0.027  -0.012  -0.001   0.007  10.560   0.002  -0.006  -5.306
 -0.005   0.004  -5.306   0.006   0.002  14.046  -0.006  -0.002
 -0.010   0.006   0.006  -5.305  -0.006  -0.006  14.045   0.005
 -0.020   0.010   0.002  -0.006  -5.306  -0.002   0.005  14.046
 -0.001   0.000   0.007  -0.000   0.003  -0.005  -0.000  -0.001
 -0.003   0.001   0.005   0.003  -0.000  -0.002  -0.001  -0.000
  0.000  -0.000  -0.002   0.006  -0.004   0.001  -0.003   0.003
  0.004  -0.002  -0.000   0.007   0.005  -0.000  -0.004  -0.002
 -0.000   0.000  -0.003  -0.000   0.007   0.001  -0.000  -0.005
  0.002  -0.000  -0.014   0.000  -0.005   0.010   0.000   0.002
  0.007  -0.002  -0.010  -0.005   0.000   0.005   0.002   0.000
  0.000   0.000   0.003  -0.011   0.009  -0.001   0.005  -0.006
 -0.008   0.003   0.000  -0.014  -0.009   0.000   0.009   0.005
  0.000  -0.000   0.005   0.000  -0.015  -0.002   0.000   0.010
  0.000  -0.000   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.004   0.002  -0.000  -0.001  -0.002   0.002   0.000  -0.000
 -0.000  -0.000   0.008  -0.001   0.000  -0.002  -0.001  -0.000
 -0.002   0.001   0.002  -0.016   0.000   0.000   0.004  -0.001
  0.002  -0.001   0.000  -0.003   0.007  -0.000   0.003  -0.002
  0.001  -0.000   0.001   0.001  -0.002   0.001  -0.001   0.002
 -0.004   0.002  -0.000  -0.001  -0.011  -0.000   0.000   0.002
  0.000  -0.000   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.004   0.002  -0.000  -0.001  -0.002   0.002   0.000  -0.000
 -0.000  -0.000   0.008  -0.001   0.000  -0.002  -0.001  -0.000
 -0.002   0.001   0.002  -0.016   0.000   0.000   0.004  -0.001
  0.002  -0.001   0.000  -0.003   0.007  -0.000   0.003  -0.002
  0.001  -0.000   0.001   0.001  -0.002   0.001  -0.001   0.002
 -0.003   0.002  -0.000  -0.001  -0.010  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.904  -0.301   0.000   0.001   0.003   0.000   0.000   0.000   0.000   0.002   0.001  -0.000  -0.000  -0.000  -0.001   0.000
 -0.301   0.964   0.008   0.012   0.029  -0.003  -0.005  -0.011  -0.002  -0.043  -0.005   0.053  -0.007   0.001  -0.008  -0.001
  0.000   0.008   2.061  -0.001   0.000  -0.082   0.002   0.000   0.019   0.009  -0.002  -0.014  -0.005   0.000  -0.000   0.000
  0.001   0.012  -0.001   2.059   0.001   0.002  -0.081  -0.001  -0.013   0.007   0.001   0.018  -0.001  -0.000   0.000  -0.000
  0.003   0.029   0.000   0.001   2.061   0.000  -0.001  -0.083   0.003  -0.013  -0.000   0.010  -0.001  -0.000  -0.000   0.000
  0.000  -0.003  -0.082   0.002   0.000   0.019  -0.001   0.000  -0.012  -0.004   0.001   0.008   0.002  -0.002  -0.001   0.000
  0.000  -0.005   0.002  -0.081  -0.001  -0.001   0.019   0.001   0.008  -0.003   0.000  -0.011  -0.000   0.002  -0.000   0.000
  0.000  -0.011   0.000  -0.001  -0.083   0.000   0.001   0.019  -0.001   0.008   0.001  -0.005   0.000  -0.000   0.002   0.000
  0.000  -0.002   0.019  -0.013   0.003  -0.012   0.008  -0.001   0.805   0.055   0.007  -0.038  -0.034   0.161   0.012   0.001
  0.002  -0.043   0.009   0.007  -0.013  -0.004  -0.003   0.008   0.055   0.804   0.010   0.006   0.012   0.012   0.160   0.001
  0.001  -0.005  -0.002   0.001  -0.000   0.001   0.000   0.001   0.007   0.010   0.279  -0.009   0.001   0.001   0.002   0.051
 -0.000   0.053  -0.014   0.018   0.010   0.008  -0.011  -0.005  -0.038   0.006  -0.009   0.797   0.004  -0.008   0.002  -0.002
 -0.000  -0.007  -0.005  -0.001  -0.001   0.002  -0.000   0.000  -0.034   0.012   0.001   0.004   0.285  -0.007   0.003   0.000
 -0.000   0.001   0.000  -0.000  -0.000  -0.002   0.002  -0.000   0.161   0.012   0.001  -0.008  -0.007   0.034   0.003   0.000
 -0.001  -0.008  -0.000   0.000  -0.000  -0.001  -0.000   0.002   0.012   0.160   0.002   0.002   0.003   0.003   0.034   0.000
  0.000  -0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.001   0.051  -0.002   0.000   0.000   0.000   0.009
  0.001   0.011  -0.001   0.000  -0.000   0.002  -0.002  -0.001  -0.008   0.002  -0.002   0.159   0.001  -0.002   0.001  -0.000
  0.000  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.007   0.003   0.000   0.001   0.052  -0.002   0.001   0.000
  0.002  -0.003   0.258   0.002  -0.044  -0.169   0.008   0.023   0.150   0.072  -0.006  -0.103   0.005   0.032   0.013   0.000
 -0.002  -0.314   0.036   0.009  -0.021  -0.047  -0.009   0.026   0.193   0.440   0.003   0.051   0.077   0.041   0.098   0.001
 -0.004   0.020   0.185  -0.022   0.014  -0.129   0.008  -0.006   0.101   0.031   0.009  -0.111  -0.013   0.021   0.007   0.003
 -0.001  -0.118   0.033  -0.338  -0.029  -0.025   0.219   0.031   0.201  -0.063   0.036  -0.201  -0.003   0.041  -0.011   0.006
  0.000   0.135   0.014  -0.004   0.181  -0.006  -0.009  -0.126   0.012  -0.109   0.112   0.049   0.006   0.002  -0.022   0.021
  0.003   0.000   0.036   0.002  -0.000  -0.013   0.003  -0.004   0.070  -0.060  -0.002  -0.017   0.048   0.014  -0.014   0.000
 -0.002  -0.223  -0.027  -0.015  -0.250   0.022   0.017   0.172  -0.065   0.205   0.052  -0.088   0.121  -0.013   0.043   0.010
 -0.002   0.003  -0.325   0.002   0.056   0.192  -0.009  -0.027  -0.164  -0.082   0.006   0.113  -0.004  -0.034  -0.015  -0.000
  0.000   0.343  -0.051  -0.009   0.031   0.053   0.009  -0.030  -0.212  -0.475  -0.004  -0.055  -0.085  -0.044  -0.105  -0.001
  0.005  -0.023  -0.235   0.027  -0.015   0.146  -0.009   0.006  -0.113  -0.034  -0.009   0.122   0.014  -0.023  -0.007  -0.003
  0.000   0.134  -0.045   0.425   0.040   0.029  -0.249  -0.035  -0.221   0.071  -0.041   0.223   0.003  -0.045   0.012  -0.007
  0.000  -0.150  -0.015   0.003  -0.230   0.007   0.010   0.143  -0.014   0.119  -0.122  -0.055  -0.005  -0.002   0.024  -0.023
 -0.003  -0.000  -0.041  -0.001   0.000   0.015  -0.004   0.005  -0.076   0.064   0.002   0.021  -0.052  -0.015   0.014  -0.000
  0.001   0.248   0.032   0.021   0.317  -0.024  -0.019  -0.195   0.070  -0.224  -0.055   0.100  -0.133   0.014  -0.046  -0.011
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.003   0.000   0.003   0.001  -0.000  -0.000   0.000   0.000  -0.001  -0.002   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.001   0.000   0.002  -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.001   0.004   0.002  -0.000  -0.000   0.000
 -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.003  -0.004   0.001   0.001  -0.001  -0.001  -0.001  -0.000
  0.000   0.000   0.003   0.003   0.001  -0.000  -0.001  -0.001  -0.006  -0.007   0.002   0.001  -0.002  -0.001  -0.001   0.001
 -0.000   0.003  -0.002  -0.005   0.004   0.001   0.001  -0.001  -0.003   0.006  -0.001  -0.000  -0.000  -0.001   0.001  -0.000
  0.000  -0.003   0.002   0.003   0.001   0.000  -0.000  -0.000   0.000   0.003  -0.002   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.001  -0.002   0.002   0.001  -0.000  -0.000  -0.000  -0.004  -0.004   0.001   0.001  -0.002  -0.001  -0.001   0.000
 -0.000   0.003  -0.000  -0.003  -0.001   0.000   0.000  -0.000  -0.001   0.001   0.002  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.001  -0.000  -0.002   0.000  -0.000   0.000  -0.000   0.001   0.001   0.001  -0.004  -0.002   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.001   0.000   0.000   0.001  -0.000   0.003   0.004  -0.001  -0.002   0.001   0.001   0.001   0.000
 -0.000  -0.001  -0.003  -0.003  -0.002   0.000   0.001   0.001   0.007   0.007  -0.002  -0.000   0.002   0.001   0.001  -0.001
  0.000  -0.002   0.002   0.005  -0.003  -0.001  -0.001   0.001   0.003  -0.006   0.001   0.000   0.000   0.001  -0.001   0.000
 -0.000   0.003  -0.002  -0.003  -0.001  -0.000   0.000   0.000  -0.000  -0.003   0.002  -0.001   0.000  -0.000  -0.000   0.000
  0.000   0.001   0.001  -0.002  -0.001   0.000   0.000   0.000   0.004   0.004  -0.001  -0.001   0.002   0.001   0.000  -0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -33.49     11.78
 species Ce NT=   1 L=   0     0.990    -0.095
 species Ce NT=   1 L=   1     0.969     0.000
 species Ce NT=   1 L=   2     0.726    -0.774
 species Ce NT=   1 L=   3     0.978     0.982
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.037   5.850   0.986   0.813   9.686
    2        2.035   5.846   1.020   0.843   9.743
    3        2.039   5.852   1.014   0.828   9.733
    4        2.033   5.848   0.983   0.792   9.656
    5        2.031   5.844   0.923   0.787   9.585
    6        2.031   5.843   0.960   0.779   9.613
    7        2.033   5.850   0.979   0.802   9.664
    8        2.035   5.845   0.995   0.818   9.694
    9        2.093   5.793   0.931   0.762   9.578
   10        2.027   5.840   0.924   0.778   9.568
   11        2.031   5.846   0.946   0.777   9.600
   12        2.042   5.853   1.039   0.846   9.781
   13        2.031   5.844   0.956   0.779   9.610
   14        2.116   5.840   0.959   2.438  11.352
   15        2.034   5.836   0.947   0.755   9.572
   16        2.030   5.840   0.950   0.809   9.630
   17        2.105   5.757   1.764   1.283  10.909
   18        2.033   5.848   0.969   0.805   9.654
   19        2.034   5.848   0.944   0.774   9.599
   20        2.061   5.831   0.888   0.597   9.377
   21        2.054   5.821   1.082   0.811   9.768
   22        2.035   5.851   0.992   0.806   9.684
   23        2.038   5.854   1.004   0.806   9.702
   24        2.031   5.845   0.918   0.725   9.519
   25        2.036   5.848   1.004   0.819   9.707
   26        2.036   5.844   0.993   0.805   9.678
   27        2.031   5.838   0.904   0.713   9.486
   28        2.115   5.816   0.762   0.405   9.097
   29        2.036   5.852   0.987   0.795   9.670
   30        2.029   5.844   0.951   0.780   9.604
   31        2.033   5.850   0.982   0.797   9.663
   32        2.033   5.844   0.972   0.823   9.672
   33        1.579   3.519   0.000   0.000   5.098
   34        1.592   3.566   0.000   0.000   5.158
   35        1.579   3.540   0.000   0.000   5.119
   36        1.579   3.520   0.000   0.000   5.099
   37        1.578   3.519   0.000   0.000   5.097
   38        1.580   3.538   0.000   0.000   5.118
   39        1.579   3.512   0.000   0.000   5.091
   40        1.577   3.505   0.000   0.000   5.082
   41        1.580   3.548   0.000   0.000   5.128
   42        1.581   3.498   0.000   0.000   5.080
   43        1.575   3.478   0.000   0.000   5.053
   44        1.575   3.469   0.000   0.000   5.044
   45        1.581   3.535   0.000   0.000   5.116
   46        1.580   3.506   0.000   0.000   5.086
   47        1.581   3.537   0.000   0.000   5.118
   48        1.580   3.525   0.000   0.000   5.105
   49        1.580   3.522   0.000   0.000   5.102
   50        1.576   3.508   0.000   0.000   5.084
   51        1.581   3.525   0.000   0.000   5.106
   52        1.581   3.511   0.000   0.000   5.092
   53        1.581   3.531   0.000   0.000   5.113
   54        1.580   3.498   0.000   0.000   5.077
   55        1.578   3.480   0.000   0.000   5.058
   56        1.579   3.518   0.000   0.000   5.097
   57        1.582   3.548   0.000   0.000   5.129
   58        1.579   3.534   0.000   0.000   5.114
   59        1.576   3.509   0.000   0.000   5.086
   60        1.574   3.483   0.000   0.000   5.057
   61        1.579   3.512   0.000   0.000   5.091
   62        1.577   3.507   0.000   0.000   5.085
   63        1.577   3.484   0.000   0.000   5.061
   64        1.579   3.501   0.000   0.000   5.080
   65        1.580   3.473   0.000   0.000   5.053
   66        1.577   3.507   0.000   0.000   5.085
   67        1.579   3.515   0.000   0.000   5.093
   68        1.580   3.474   0.000   0.000   5.054
   69        1.577   3.506   0.000   0.000   5.083
   70        1.579   3.513   0.000   0.000   5.092
   71        1.575   3.500   0.000   0.000   5.075
   72        1.575   3.465   0.000   0.000   5.040
   73        1.578   3.511   0.000   0.000   5.089
   74        1.579   3.524   0.000   0.000   5.104
   75        1.579   3.513   0.000   0.000   5.093
   76        1.579   3.520   0.000   0.000   5.099
   77        1.632   3.701   0.000   0.000   5.333
   78        1.580   3.523   0.000   0.000   5.103
   79        1.578   3.522   0.000   0.000   5.101
   80        1.589   3.552   0.000   0.000   5.140
   81        1.581   3.524   0.000   0.000   5.105
   82        1.583   3.567   0.000   0.000   5.150
   83        1.577   3.525   0.000   0.000   5.102
   84        1.583   3.540   0.000   0.000   5.122
   85        1.577   3.510   0.000   0.000   5.087
   86        1.579   3.519   0.000   0.000   5.098
   87        1.580   3.522   0.000   0.000   5.102
   88        1.578   3.477   0.000   0.000   5.055
   89        1.582   3.534   0.000   0.000   5.116
   90        1.583   3.537   0.000   0.000   5.119
   91        1.583   3.559   0.000   0.000   5.142
   92        1.578   3.471   0.000   0.000   5.049
   93        1.581   3.522   0.000   0.000   5.103
   94        1.577   3.508   0.000   0.000   5.085
   95        1.581   3.532   0.000   0.000   5.113
--------------------------------------------------
tot        164.978 408.511  31.627  26.948 632.063



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000   0.000  -0.000   0.005   0.005
    2        0.000   0.000  -0.000   0.007   0.007
    3        0.000   0.000  -0.000   0.003   0.003
    4        0.000   0.000   0.000   0.003   0.004
    5        0.000   0.000  -0.000   0.001   0.002
    6       -0.000  -0.000  -0.000   0.003   0.002
    7        0.000  -0.000  -0.000   0.005   0.005
    8       -0.000   0.000  -0.000   0.005   0.005
    9        0.001   0.000  -0.001   0.009   0.010
   10        0.000   0.000   0.000   0.010   0.010
   11       -0.000   0.000   0.000   0.001   0.001
   12       -0.000   0.000  -0.000   0.001   0.001
   13       -0.000  -0.000   0.000  -0.000  -0.000
   14        0.000  -0.001  -0.003  -0.059  -0.062
   15       -0.000   0.001   0.000  -0.008  -0.007
   16       -0.000  -0.000   0.000   0.004   0.004
   17        0.000  -0.000  -0.000   0.003   0.003
   18       -0.000  -0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000   0.003   0.002
   20        0.000  -0.001   0.001  -0.020  -0.021
   21       -0.000  -0.000   0.000   0.001   0.001
   22       -0.000   0.000  -0.000   0.001   0.001
   23        0.000   0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000  -0.002  -0.001
   25        0.000   0.000   0.000   0.001   0.001
   26        0.000   0.000   0.000   0.002   0.002
   27       -0.000   0.001   0.001  -0.004  -0.002
   28        0.001  -0.000  -0.002  -0.005  -0.007
   29       -0.000   0.000   0.000   0.002   0.002
   30        0.000   0.000  -0.000  -0.006  -0.006
   31        0.000  -0.000   0.000   0.001   0.001
   32       -0.000   0.000  -0.000  -0.005  -0.005
   33        0.000   0.000   0.000   0.000   0.000
   34        0.000  -0.001   0.000   0.000  -0.000
   35        0.000   0.001   0.000   0.000   0.001
   36        0.000  -0.000   0.000   0.000  -0.000
   37        0.000  -0.000   0.000   0.000  -0.000
   38        0.000   0.001   0.000   0.000   0.001
   39        0.000   0.000   0.000   0.000   0.000
   40        0.000  -0.000   0.000   0.000  -0.000
   41        0.000   0.003   0.000   0.000   0.004
   42        0.000   0.002   0.000   0.000   0.002
   43       -0.000   0.002   0.000   0.000   0.002
   44        0.000   0.001   0.000   0.000   0.001
   45        0.000   0.001   0.000   0.000   0.001
   46        0.000  -0.000   0.000   0.000  -0.000
   47        0.000   0.001   0.000   0.000   0.001
   48        0.000   0.000   0.000   0.000   0.000
   49        0.000  -0.000   0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000  -0.000
   51        0.000  -0.000   0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.001   0.000   0.000   0.001
   55       -0.000   0.001   0.000   0.000   0.001
   56        0.000   0.001   0.000   0.000   0.001
   57        0.000   0.005   0.000   0.000   0.005
   58        0.000   0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000   0.000
   60       -0.000  -0.000   0.000   0.000  -0.000
   61       -0.000   0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000   0.000
   63        0.000  -0.001   0.000   0.000  -0.001
   64        0.000   0.001   0.000   0.000   0.001
   65        0.000   0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000   0.000   0.000
   69       -0.000  -0.000   0.000   0.000  -0.000
   70       -0.000  -0.000   0.000   0.000  -0.000
   71        0.000   0.004   0.000   0.000   0.005
   72        0.000  -0.001   0.000   0.000  -0.001
   73        0.000   0.001   0.000   0.000   0.001
   74        0.000  -0.000   0.000   0.000  -0.000
   75        0.000   0.001   0.000   0.000   0.001
   76        0.000   0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000   0.000  -0.001
   78       -0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.005
   80        0.000   0.003   0.000   0.000   0.003
   81        0.000   0.000   0.000   0.000   0.000
   82        0.000   0.002   0.000   0.000   0.002
   83        0.000   0.001   0.000   0.000   0.001
   84        0.000  -0.001   0.000   0.000  -0.001
   85        0.000  -0.000   0.000   0.000  -0.000
   86       -0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.002   0.000   0.000   0.002
   89        0.000   0.001   0.000   0.000   0.001
   90        0.000   0.001   0.000   0.000   0.001
   91       -0.000   0.001   0.000   0.000   0.001
   92       -0.000   0.001   0.000   0.000   0.001
   93        0.000   0.001   0.000   0.000   0.001
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.005   0.039  -0.004  -0.038   0.002

    CHARGE:  cpu time      0.0767: real time      0.0767
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     56.3939: real time     56.4244
    FORNL :  cpu time      0.6418: real time      0.6425
    STRESS:  cpu time      1.9456: real time      1.9463
    FORCOR:  cpu time      0.2714: real time      0.2717
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18247.85089-18232.88169-18093.95318  -243.25562  -351.98334   229.74277
  Hartree  3713.16987  3780.51319  3815.45690  -110.66277  -154.65595    74.23906
  E(xc)   -2774.27120 -2773.69429 -2774.49960    -0.49500    -0.56451     0.35111
  Local   -1689.29110 -1758.79812 -1943.64700   341.57529   496.86764  -295.23480
  n-local   730.53147   720.39891   732.44061    10.43728     8.14678    -6.77641
  augment  -559.46091  -567.79963  -553.88000     1.01308    -0.01850     1.31250
  Kinetic 15540.24211 15538.40796 15540.13584    -9.54621    -9.95788     6.70766
  Fock     -979.11061  -976.31183  -984.06618     4.22060     6.03398    -5.11494
  -------------------------------------------------------------------------------------
  Total      94.13084    90.00660    98.15949    -6.71334    -6.13178     5.22695
  in kB     122.03326   116.68650   127.25609    -8.70332    -7.94937     6.77633
  external pressure =      121.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.816E+01 -.392E+02 -.348E+02   0.935E+01 0.364E+02 0.316E+02   0.916E+00 0.280E+00 0.511E+00   -.171E+01 0.211E+01 0.222E+01
   0.344E+02 0.206E+02 -.294E+02   -.213E+02 -.897E+01 0.285E+02   0.150E-01 -.693E+00 -.384E+00   -.133E+02 -.112E+02 0.143E+01
   0.143E+02 -.142E+02 0.485E+01   -.880E+01 0.131E+02 -.732E+01   0.156E+00 -.981E+00 -.283E+00   -.479E+01 0.176E+01 0.317E+01
   -.332E+01 0.925E+01 -.454E+02   0.730E+00 -.755E+01 0.454E+02   -.327E+00 -.103E+01 0.990E+00   0.197E+01 -.783E+00 -.224E+00
   -.396E+02 -.750E+02 -.756E+02   0.271E+02 0.846E+02 0.743E+02   -.155E+00 -.261E+00 -.788E+00   0.130E+02 -.931E+01 0.198E+01
   0.835E+02 0.108E+02 -.105E+03   -.812E+02 -.978E+01 0.104E+03   0.633E+00 0.137E+01 -.930E+00   -.229E+01 -.226E+01 0.233E+01
   0.299E+02 0.384E+00 -.151E+02   -.202E+02 -.100E+02 0.153E+02   0.144E+00 0.441E+00 -.281E+00   -.988E+01 0.977E+01 0.143E+00
   -.346E+02 -.746E+02 0.107E+02   0.298E+02 0.740E+02 -.164E+02   0.304E+00 0.125E+01 -.181E+01   0.448E+01 -.186E+00 0.821E+01
   0.158E+03 -.220E+03 -.175E+03   -.152E+03 0.219E+03 0.168E+03   -.813E+00 0.183E+01 0.250E+01   -.413E+01 -.634E+00 0.536E+01
   0.688E+02 0.506E+02 -.246E+02   -.578E+02 -.486E+02 0.143E+02   0.579E+00 -.324E+00 -.135E+01   -.121E+02 -.180E+01 0.124E+02
   0.574E+02 -.694E+02 0.310E+02   -.504E+02 0.695E+02 -.295E+02   -.441E+00 0.321E+00 0.335E+00   -.688E+01 0.136E+00 -.178E+01
   0.568E+02 -.643E+02 0.156E+02   -.520E+02 0.663E+02 -.149E+02   0.224E+00 -.228E+00 0.125E+01   -.480E+01 -.126E+01 -.187E+01
   0.124E+02 -.812E+01 -.240E+02   -.940E+01 0.812E+01 0.266E+02   0.105E+00 -.354E+00 0.961E+00   -.293E+01 0.149E+00 -.340E+01
   -.852E+02 -.242E+02 -.486E+02   0.825E+02 0.227E+02 0.470E+02   0.162E+01 0.189E+01 0.856E+00   0.124E+01 -.330E+00 -.109E+00
   0.267E+02 0.854E+02 -.734E+02   -.335E+02 -.925E+02 0.714E+02   -.182E+01 -.913E+00 0.132E+01   0.940E+01 0.838E+01 -.925E-01
   -.586E+02 -.212E+02 -.674E+02   0.556E+02 0.313E+02 0.546E+02   -.955E+00 -.655E+00 0.813E+00   0.352E+01 -.967E+01 0.128E+02
   -.385E+03 0.277E+03 -.229E+03   0.373E+03 -.282E+03 0.211E+03   0.529E+01 -.509E+01 0.330E+01   0.140E+02 0.314E+01 0.204E+02
   0.728E+02 0.104E+03 -.712E+01   -.678E+02 -.107E+03 0.197E+01   -.105E+00 0.315E+00 0.397E+00   -.480E+01 0.190E+01 0.542E+01
   -.260E+02 -.356E+01 0.259E+02   0.190E+02 0.573E+01 -.250E+02   -.571E-01 0.244E-01 -.473E+00   0.680E+01 -.198E+01 -.612E+00
   -.150E+03 -.205E+03 0.172E+03   0.143E+03 0.203E+03 -.167E+03   0.109E+01 0.164E+01 -.130E+01   0.534E+01 -.478E+00 -.302E+01
   0.159E+03 0.240E+03 0.205E+03   -.151E+03 -.235E+03 -.201E+03   -.990E+00 -.411E+01 -.190E+01   -.681E+01 -.761E+00 -.246E+01
   -.281E+02 0.459E+02 0.578E+01   0.304E+02 -.473E+02 -.601E+01   0.142E+00 -.660E+00 0.570E+00   -.218E+01 0.153E+01 -.206E+00
   -.234E+02 -.205E+02 0.279E+02   0.207E+02 0.220E+02 -.208E+02   0.184E+00 -.405E-01 -.158E+00   0.281E+01 -.156E+01 -.790E+01
   0.508E+02 -.470E+02 0.653E+02   -.467E+02 0.489E+02 -.605E+02   -.520E+00 0.846E-01 -.712E-01   -.356E+01 -.168E+01 -.494E+01
   0.294E+02 0.178E+02 0.796E+02   -.177E+02 -.182E+02 -.672E+02   0.251E+00 -.543E-01 -.175E+01   -.112E+02 0.185E+00 -.118E+02
   -.423E+02 0.364E+02 -.334E+02   0.352E+02 -.424E+02 0.202E+02   0.149E+01 -.195E+01 0.112E+01   0.379E+01 0.954E+01 0.134E+02
   -.965E+02 0.754E+01 0.593E+02   0.879E+02 -.104E+02 -.556E+02   0.140E+01 0.871E+00 -.888E+00   0.595E+01 0.153E+01 -.182E+01
   0.132E+02 0.107E+03 0.665E+02   -.143E+02 -.107E+03 -.642E+02   -.669E+00 -.641E+00 -.519E+00   0.206E+01 0.101E+01 -.127E+01
   -.355E+02 -.275E+02 0.434E+02   0.309E+02 0.365E+02 -.307E+02   -.541E-02 -.978E-01 0.220E+00   0.398E+01 -.883E+01 -.133E+02
   -.405E+02 0.411E+02 0.751E+02   0.296E+02 -.428E+02 -.592E+02   0.182E+00 -.218E+00 -.124E+00   0.109E+02 0.180E+01 -.161E+02
   0.281E+02 0.211E+02 0.668E+01   -.228E+02 -.226E+02 -.463E+00   -.254E-01 0.128E+00 0.325E-02   -.526E+01 0.142E+01 -.641E+01
   -.146E+02 0.143E+02 0.337E+02   0.930E+01 -.243E+02 -.205E+02   -.520E+00 0.517E+00 -.539E-02   0.533E+01 0.937E+01 -.141E+02
   -.323E+02 -.418E+01 0.312E+02   0.351E+02 0.350E+01 -.373E+02   -.727E+00 0.175E+01 0.115E+01   -.684E+00 -.329E+00 0.400E+01
   -.284E+02 0.144E+01 -.731E+02   0.134E+02 0.796E+00 0.718E+02   0.431E+01 -.655E+01 -.674E+01   0.977E+01 0.525E+01 0.946E+01
   -.749E+02 -.125E+02 0.687E+02   0.724E+02 0.146E+02 -.628E+02   -.217E+01 0.252E+00 0.191E+01   0.513E+01 -.272E+01 -.814E+01
   0.511E+02 0.793E+02 0.193E+02   -.490E+02 -.779E+02 -.209E+02   0.131E+01 -.830E+00 -.968E+00   -.299E+01 -.812E+00 0.243E+01
   -.135E+02 0.223E+01 -.150E+02   0.116E+02 -.159E+01 0.143E+02   0.161E+01 -.156E+01 -.110E+01   0.777E+00 0.770E+00 0.207E+01
   -.394E+02 -.627E+02 0.132E+02   0.339E+02 0.628E+02 -.186E+02   -.477E+00 -.832E+00 -.463E+00   0.596E+01 0.125E+01 0.605E+01
   0.338E+02 -.874E+00 0.518E+02   -.276E+02 0.711E+00 -.501E+02   -.234E+01 0.114E+01 0.148E+01   -.376E+01 -.639E+00 -.272E+01
   -.111E+02 0.473E+01 0.124E+02   0.908E+01 -.434E+01 -.516E+01   0.222E+01 -.177E+01 -.224E+01   0.445E+00 0.924E+00 -.534E+01
   -.325E+01 0.170E+02 0.270E+02   -.566E+01 -.123E+02 -.182E+02   -.316E-01 0.229E+00 -.361E-01   0.888E+01 -.517E+01 -.899E+01
   -.667E+01 0.114E+02 0.198E+02   0.220E+02 0.368E+01 -.788E+01   -.501E+00 0.549E+00 0.344E+01   -.144E+02 -.154E+02 -.154E+02
   -.294E+02 0.371E+00 -.290E+02   0.129E+02 -.151E+02 0.430E+02   0.270E+00 -.330E+00 0.191E-01   0.165E+02 0.153E+02 -.134E+02
   -.116E+03 -.643E+01 -.607E+02   0.103E+03 0.201E+02 0.465E+02   -.296E+01 -.129E+01 -.769E+00   0.165E+02 -.125E+02 0.149E+02
   0.133E+02 0.236E+02 0.133E+01   -.662E+01 -.231E+02 -.821E+01   -.944E-01 0.293E+01 -.123E+01   -.649E+01 -.347E+01 0.838E+01
   0.685E+02 -.492E+02 -.767E+00   -.657E+02 0.491E+02 0.267E+01   -.703E+00 -.689E+00 -.186E+01   -.347E+01 0.935E+00 -.166E-01
   0.410E+02 0.432E+02 0.534E+02   -.387E+02 -.466E+02 -.472E+02   0.201E+01 -.167E+01 0.204E+01   -.458E+01 0.504E+01 -.863E+01
   0.778E+01 -.102E+01 -.470E+01   -.439E+01 -.628E+00 0.774E+01   -.838E+00 0.154E+01 -.105E+01   -.256E+01 0.480E+00 -.184E+01
   -.158E+02 -.158E+02 0.236E+01   0.164E+02 0.175E+02 0.101E+01   -.420E+00 -.130E+01 -.749E+00   0.365E+00 -.882E+00 -.193E+01
   -.121E+01 0.116E+00 0.304E+00   -.577E+00 0.112E+01 0.200E+01   -.108E+01 0.710E+00 0.683E+00   0.301E+01 -.213E+01 -.272E+01
   0.406E+02 0.128E+02 -.275E+02   -.385E+02 -.148E+02 0.322E+02   0.156E+01 0.449E+00 -.191E+01   -.425E+01 0.165E+01 -.211E+01
   0.175E+02 -.166E+02 0.402E+01   -.190E+02 0.149E+02 -.164E+01   0.254E+01 -.912E+00 -.632E+00   -.123E+01 0.337E+01 -.200E+01
   -.286E+02 -.342E+02 -.685E+01   0.260E+02 0.392E+02 0.930E+01   -.135E+00 -.178E+01 0.109E+01   0.309E+01 -.305E+01 -.303E+01
   0.640E+02 0.194E+01 -.799E+02   -.578E+02 0.126E+01 0.775E+02   0.180E+00 -.534E+00 -.514E+00   -.697E+01 -.294E+01 0.394E+01
   0.283E+01 0.209E+02 -.415E+02   0.867E+01 -.385E+02 0.291E+02   0.183E+01 0.223E+00 -.118E+00   -.131E+02 0.167E+02 0.134E+02
   -.162E+02 0.269E+01 0.562E+01   0.120E+02 -.300E+01 -.110E+02   0.754E+00 -.249E+01 0.227E+01   0.362E+01 0.274E+01 0.279E+01
   -.226E+02 -.462E+02 0.576E+02   0.275E+02 0.433E+02 -.548E+02   -.119E+01 0.840E+00 0.212E+01   -.327E+01 0.254E+01 -.554E+01
   0.104E+02 0.764E+01 0.277E+01   -.105E+02 -.713E+01 -.213E+01   0.349E+00 -.949E+00 0.754E+00   -.646E+00 0.199E+00 -.143E+01
   0.408E+01 -.200E+01 -.622E+00   -.797E+00 0.161E+01 0.222E+01   -.227E+00 0.645E+00 -.736E+00   -.285E+01 -.595E+00 -.105E+01
   0.274E+02 0.113E+03 -.749E+02   -.302E+02 -.118E+03 0.722E+02   0.636E+00 0.373E+01 -.900E+00   0.147E+01 0.103E+01 0.357E+01
   0.252E+02 0.112E+02 -.136E+02   -.240E+02 -.137E+02 0.120E+02   0.244E+00 0.345E+00 0.404E+00   -.201E+01 0.193E+01 0.133E+01
   -.204E+02 -.191E+01 -.219E+02   0.243E+02 0.398E+01 0.205E+02   -.760E+00 0.142E+01 -.803E+00   -.233E+01 -.380E+01 0.241E+01
   0.163E+02 -.474E+02 -.459E+02   -.205E+02 0.459E+02 0.409E+02   0.198E+01 0.628E+00 0.169E+01   0.222E+01 0.669E+00 0.326E+01
   0.197E+02 -.350E+02 -.737E+01   -.129E+02 0.342E+02 0.141E+01   -.307E+01 0.593E+00 0.255E+01   -.368E+01 0.212E-01 0.286E+01
   0.266E+02 0.873E+01 -.569E+02   -.160E+02 0.629E+01 0.395E+02   0.235E+01 0.161E+01 -.108E+01   -.139E+02 -.164E+02 0.186E+02
   -.329E+02 -.368E+02 0.609E+01   0.340E+02 0.382E+02 -.704E+01   0.567E+00 0.170E+00 -.979E+00   -.545E+00 -.105E+01 0.190E+01
   -.373E+02 -.164E+02 -.504E+02   0.358E+02 0.181E+02 0.497E+02   -.154E+01 0.172E+01 -.910E+00   0.349E+01 -.319E+01 0.245E+01
   0.532E+02 -.623E+02 -.156E+03   -.604E+02 0.679E+02 0.155E+03   0.323E+01 -.200E+01 -.250E+01   0.313E+01 -.294E+01 0.452E+01
   0.378E+02 0.390E+02 -.296E+02   -.326E+02 -.416E+02 0.265E+02   -.858E+00 0.127E+01 0.104E+01   -.447E+01 0.111E+01 0.237E+01
   -.763E+01 -.127E+02 0.832E+01   0.764E+01 0.116E+02 -.132E+02   0.140E+01 -.189E+01 0.271E+01   -.116E+01 0.286E+01 0.207E+01
   0.679E+01 -.126E+03 0.185E+02   -.592E+01 0.122E+03 -.211E+02   0.158E+01 0.915E+00 -.121E+01   -.267E+01 0.360E+01 0.335E+01
   0.153E+03 -.642E+02 0.187E+02   -.150E+03 0.691E+02 -.194E+02   -.894E-01 -.177E+01 -.759E+00   -.477E+01 -.154E+01 0.677E+00
   -.312E+02 0.241E+02 0.164E+01   0.339E+02 -.246E+02 -.655E+01   -.192E+01 -.730E+00 -.108E+00   0.109E+00 0.101E+01 0.502E+01
   0.514E+02 -.369E+02 0.116E+02   -.501E+02 0.382E+02 -.105E+02   0.622E+00 -.142E+01 0.114E+01   -.275E+01 0.428E-01 -.165E+01
   0.171E+02 -.298E+01 0.393E+02   -.202E+02 0.272E+01 -.350E+02   0.358E+01 0.170E+01 0.348E+00   -.159E+00 -.105E+01 -.551E+01
   0.248E+02 -.355E+01 -.112E+02   -.256E+02 0.730E+01 0.145E+02   0.129E+01 -.638E+00 -.367E+00   -.954E+00 -.303E+01 -.242E+01
   -.243E+01 -.500E+02 0.120E+03   -.262E+02 0.569E+02 -.166E+03   0.659E+01 -.821E+01 0.165E+02   0.145E+02 0.964E+01 0.170E+02
   0.118E+02 0.851E+01 -.343E+02   -.108E+02 -.833E+01 0.342E+02   -.122E+01 -.136E+01 -.121E+01   -.474E+00 0.956E+00 0.153E+01
   -.115E+03 -.425E+02 -.629E+01   0.108E+03 0.445E+02 0.177E+01   0.433E+00 0.213E+01 -.272E+01   0.731E+01 -.264E+01 0.755E+01
   0.792E+02 0.102E+03 0.766E+02   -.712E+02 -.102E+03 -.855E+02   -.188E+00 -.483E+01 0.580E+00   -.959E+01 0.455E+01 0.664E+01
   0.214E+02 -.164E+02 0.230E+02   -.182E+02 0.178E+02 -.264E+02   -.120E+01 -.169E+01 0.161E+01   -.243E+01 0.124E+01 0.156E+01
   -.169E+02 -.159E+02 0.226E+02   0.939E+01 0.112E+02 -.143E+02   0.996E+00 0.241E+01 -.199E+01   0.668E+01 0.226E+01 -.655E+01
   0.201E+02 -.181E+02 0.116E+03   -.184E+02 0.215E+02 -.109E+03   0.475E+00 0.717E-01 -.896E+00   -.275E+01 -.338E+01 -.624E+01
   -.711E+01 0.222E+02 0.632E+01   0.154E+02 -.193E+02 -.121E+01   -.431E+01 -.291E+01 -.149E+01   -.380E+01 0.439E-02 -.283E+01
   -.264E+02 0.237E+02 0.591E+01   0.274E+02 -.268E+02 -.276E+01   -.115E+01 0.224E+01 -.906E+00   0.674E+00 0.742E+00 -.236E+01
   0.610E+01 -.459E+02 -.327E+00   -.742E+01 0.479E+02 0.907E+00   -.475E-02 -.114E+01 0.386E+00   0.875E+00 -.280E+00 -.126E+01
   0.529E+02 0.126E+02 -.117E+01   -.494E+02 -.119E+02 0.435E+01   0.927E+00 0.119E+01 -.103E+01   -.518E+01 -.221E+01 -.214E+01
   -.142E+02 -.108E+02 0.186E+02   0.288E+02 -.286E+01 -.496E+01   -.397E+00 -.144E+01 0.124E+01   -.139E+02 0.152E+02 -.150E+02
   -.116E+02 0.424E+02 -.194E+02   0.291E+01 -.407E+02 0.128E+02   0.188E+00 0.184E+01 -.195E+01   0.795E+01 -.479E+01 0.887E+01
   -.370E+02 0.428E+02 0.687E+02   0.292E+02 -.504E+02 -.609E+02   -.140E+01 0.524E-01 0.354E+01   0.932E+01 0.666E+01 -.120E+02
   0.750E+01 0.353E+01 0.172E+02   0.399E+00 0.286E+01 -.714E+01   0.773E+00 -.981E-01 -.566E+00   -.824E+01 -.634E+01 -.937E+01
   -.501E+02 0.870E+01 -.175E+01   0.345E+02 0.456E+01 0.177E+02   -.553E+00 0.116E+01 0.887E+00   0.166E+02 -.147E+02 -.166E+02
   0.729E+01 0.349E+02 -.667E+01   -.778E+01 -.381E+02 0.559E+01   -.134E+01 0.103E+01 0.290E+01   0.160E+01 0.225E+01 -.204E+01
   -.183E+01 -.114E+02 -.817E+00   0.453E+01 0.111E+02 0.235E+01   -.915E+00 -.864E+00 -.720E+00   -.192E+01 0.113E+01 -.101E+01
   -.842E+01 0.353E+02 -.161E+02   0.506E+01 -.399E+02 0.191E+02   -.567E+00 0.202E+01 -.311E+00   0.369E+01 0.200E+01 -.242E+01
 -----------------------------------------------------------------------------------------------
   -.158E+02 0.291E+02 -.529E+01   0.306E-12 0.497E-13 -.355E-12   0.188E+02 -.223E+02 0.122E+02   -.730E+01 -.872E+00 -.110E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38691      0.05801     -0.04180         0.708464     -0.379200     -0.409847
      8.08513      2.75020     -0.07229        -0.215373     -0.500824     -0.050869
      8.05798      0.07272      2.55150         0.977147     -0.656356      0.308427
      0.06790      0.09020     10.52603        -1.110083     -0.415970      1.070922
      2.67320      2.74183     -0.00165         0.334783     -0.115013     -0.368983
      5.31263      5.32368      0.04859         0.888373      0.597910     -0.236399
      8.05874      8.07643     10.66146        -0.038167      0.732521      0.016537
      2.69105     10.65199      2.67377         0.136785      0.838219      0.126462
      5.37348      2.52728      2.58437         0.893202      0.352064      0.543341
      8.07380      5.38906      2.68999        -0.416652     -0.220430      0.311463
      5.41496     10.63071      5.32331        -0.416259      0.628629      0.149748
      8.02120      2.64108      5.26726         0.237206      0.394866      0.484960
      8.05744      0.06689      7.91681         0.220912     -0.303592      0.509159
     -0.06818      5.34249      0.00293         0.562588      0.471027     -0.816256
      2.82878      8.09577      0.01606         0.251459      0.143356     -0.327572
      0.09017      2.65870      2.58230        -0.659689     -0.499162      1.146643
      2.14612      5.76359      2.93448         9.581945     -9.557631      7.653355
      5.44577      8.04297      2.62681         0.013275     -0.336691      0.799700
     -0.00126      0.04038      5.33216        -0.305704      0.217749     -0.298762
      2.63107      2.57796      5.45234        -0.563200     -0.128152      0.274041
      5.43033      5.56994      5.56121         0.259936     -0.858715     -0.546077
      8.06456      8.12155      5.29369         0.420277     -0.774987      0.364808
      2.71036      0.06201      8.10583         0.343418     -0.082467     -1.013216
      5.38110      2.68963      7.98961        -0.154689      0.315330     -0.265934
      7.97341      5.40899      8.16357         0.833845     -0.251978     -1.797874
     -0.08543      8.23799      2.54970        -1.460989      1.089385      1.694697
     -0.16706      5.40252      5.48606        -0.843596     -0.187618      0.745132
      2.68234      8.20629      5.46204         0.144462      0.024666      0.465813
     -0.00112      2.76323      7.98312        -0.585902      0.108488     -0.332695
      2.62705      5.44076      8.10465         0.258792     -0.159196     -0.482930
      5.39893      8.11430      8.08845        -0.053435      0.146419     -0.170881
      0.05338      8.08987      8.11294        -0.639778      0.094095     -0.887130
      9.27367      4.07387      4.19896         1.255251      1.022621     -0.733212
      1.09359      6.94119      4.19180        -0.329492     -0.049804      0.414588
      1.26448      4.18788      6.72363         0.126074     -0.326689     -0.110566
      6.71057      6.61591      3.97638         0.693174     -0.427805     -0.334471
      9.36502      9.47151      3.92328         0.685216     -0.402582      0.078408
      1.40669      1.27895      3.95792        -0.148827      0.448776      0.091380
      6.66800      4.00749      6.62173        -0.300614      0.531920      0.745164
      9.30380      6.81114      6.75556         0.989911     -0.735523     -0.711532
      1.30939      9.55150      6.77501        -0.068999     -0.219313     -0.313791
      9.34022      4.02049      9.41814         0.348597      0.274752      0.458470
      1.35875      6.77732      9.50825         0.253897      0.158641      0.640908
      1.42848      4.06470      1.39580         0.092705     -0.262668     -0.159539
      4.04294      9.41470      3.91249         0.061358      0.386175      0.106771
      6.83539      1.13705      3.99880        -1.438451      0.101610     -0.255078
      4.02278      6.74789      6.99191         0.077991     -0.262788     -0.150389
      6.70078      9.35648      6.66344        -0.135025      0.617570      0.003482
      9.38545      1.43881      6.51588         0.466655     -0.675630      0.600694
      3.97319      4.05947      9.26296        -0.020344     -0.072254      0.381262
      6.70903      6.76419      9.31557        -0.329548      0.171189      0.466772
      9.47635      9.33618      9.36149         0.101461      0.587561     -0.346551
      1.35918      1.45815      9.25340         0.401724     -0.121226      0.698713
      6.93496      4.17970      1.13904        -0.601606     -0.378482      0.956708
      9.42938      6.88201      1.21822         0.534230     -0.733305      0.921849
      1.38107      9.32221      1.29223         0.309234     -0.435975     -0.011505
      3.99781      1.30265      6.80667         0.190070      0.569081     -0.306163
      4.11720      9.43797      9.39241        -0.361156     -0.383992      0.098294
      6.73225      1.44457      9.32949         0.166887     -0.249967     -0.296437
      4.02789      6.68985      1.56929        -0.613128      0.154311     -0.203673
      6.80789      9.46633      1.24634        -0.516413     -0.216982      0.263794
      9.33668      1.42859      1.13907         0.685684     -0.098141      0.164123
      3.92732      1.29689      1.34702         0.311884     -0.094059      0.246222
      6.71358      1.42237      1.28840        -0.452261     -0.066017     -0.154142
      9.55550      4.04475      1.42825        -0.575193      0.502237     -0.026235
      9.36265      1.33241      3.86975         1.221009      0.563768     -0.179960
      1.30019      1.29330      1.16243         0.189951      0.508305      0.665930
      4.22197      3.86185      1.22845        -0.413922      0.333113      0.555913
      6.74910      6.76082      1.25119        -0.327497      0.017245      0.436382
      9.42843      9.54460      1.21195         0.467711     -0.435776      0.384446
      4.06701      1.30172      4.15118         0.016928      1.195385     -0.602411
      6.77038      3.76574      3.92412        -1.775317      1.360786     -0.848410
      9.29686      6.77887      3.95492         0.600771     -0.323253     -0.016554
      6.74316      1.31779      6.59316        -0.767733     -0.302818      0.773887
      9.26998      4.04823      6.86731         0.888276      0.663002     -0.854454
      9.47739      1.32062      9.16059        -0.357774     -0.018326      0.448631
      1.39668      6.55574      1.71113        -6.550378      7.127597    -10.479455
      4.18711      9.40623      1.26975        -0.893823     -0.427015      0.062157
      1.23023      3.82188      4.11650         0.717726      1.909018     -0.095493
      4.36471      7.02360      4.51122        -1.838408     -1.055569     -1.628380
      6.77872      9.24712      3.95694        -0.707541      0.678075     -0.034618
      1.30538      1.39987      6.69353         0.315611      0.390014     -0.524232
      4.01170      4.01975      6.53911        -0.471094      0.090585     -0.620560
      6.74588      6.80566      6.66124        -0.473741     -0.373639      0.588775
      9.35417      9.46671      6.67112         0.299091      0.211046     -0.253900
      4.09053      1.35515      9.46136        -0.464184      0.460888     -0.232839
      6.67867      4.08348      9.33962        -0.582453     -0.161253     -0.135819
      9.37601      6.68757      9.37451         0.236710     -0.134023      0.130182
      1.35887      9.53193      3.96584        -0.480522     -1.009973      0.124615
      1.31518      6.88484      6.82846        -0.116377     -0.936900     -0.154459
      4.01585      9.45336      6.73145         0.542278     -0.077199      0.013688
      1.26418      4.10372      9.37641         0.317127     -0.106583      0.376398
      4.07765      6.73722      9.55641        -0.443461      0.242228      0.215481
      6.79293      9.49273      9.34603        -0.283886     -0.136403     -0.302175
      1.49142      9.47527      9.39512        -0.329374     -0.292304      0.303130
 -----------------------------------------------------------------------------------
    total drift:                                0.516966     -0.020933     -0.819737


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1013.57944556 eV

  energy  without entropy=    -1013.53457541  energy(sigma->0) =    -1013.55701048

 d Force = 0.7310232E+00[ 0.152E+00, 0.131E+01]  d Energy = 0.1740550E+00 0.557E+00
 d Force =-0.3503208E+02[-0.439E+02,-0.262E+02]  d Ewald  =-0.3507129E+02 0.392E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9858: real time      3.9875


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0939
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64555.75 KBytes
  max/ min on nodes  :       4803.19       3674.00

    ORTHCH:  cpu time      0.2125: real time      0.2125
     LOOP+:  cpu time   1311.6603: real time   1313.0012


--------------------------------------- Ionic step       16  -------------------------------------------




--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2682: real time      0.2682
    SETDIJ:  cpu time      3.7118: real time      3.7136
     EDDAV:  cpu time     27.1658: real time     27.1856
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2258: real time     31.2475

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.8068331E+00  (-0.2896499E+02)
 number of electron     761.9999960 magnetization       0.0000000
 augmentation part      -15.5590154 magnetization      -0.0319440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11168.86373432
  -exchange      EXHF   =      2070.92216092
  -V(xc)+E(xc)   XCENC  =      1531.28637529
  PAW double counting   =     62332.00612535   -61727.92433222
  entropy T*S    EENTRO =        -0.01776798
  eigenvalues    EBANDS =     -4681.84232781
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.40720621 eV

  energy without entropy =    -1010.38943823  energy(sigma->0) =    -1010.39832222
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2955
    SETDIJ:  cpu time      3.7100: real time      3.7112
     EDDAV:  cpu time     26.9307: real time     26.9482
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9992: real time     31.0348

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.5068757E+01  (-0.1125488E+02)
 number of electron     761.9999957 magnetization       0.0000000
 augmentation part      -15.2678623 magnetization       0.0062892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11158.97247804
  -exchange      EXHF   =      2069.05714628
  -V(xc)+E(xc)   XCENC  =      1530.90502390
  PAW double counting   =     62267.27168023   -61663.12278751
  entropy T*S    EENTRO =        -0.02079593
  eigenvalues    EBANDS =     -4694.62004646
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.47596298 eV

  energy without entropy =    -1015.45516705  energy(sigma->0) =    -1015.46556502
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2964
    SETDIJ:  cpu time      3.6990: real time      3.7004
     EDDAV:  cpu time     26.5162: real time     26.5362
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0804: real time      0.0804
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.5782: real time     30.6156

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.2048945E+01  (-0.1113290E+02)
 number of electron     761.9999956 magnetization      -0.0000000
 augmentation part      -15.5313727 magnetization       0.0102634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11159.71979502
  -exchange      EXHF   =      2069.45967745
  -V(xc)+E(xc)   XCENC  =      1530.75210196
  PAW double counting   =     62212.77138831   -61609.44248422
  entropy T*S    EENTRO =        -0.04262831
  eigenvalues    EBANDS =     -4691.23157316
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.42701843 eV

  energy without entropy =    -1013.38439011  energy(sigma->0) =    -1013.40570427
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2957
    SETDIJ:  cpu time      3.6904: real time      3.6922
     EDDAV:  cpu time     27.3844: real time     27.4032
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4330: real time     31.4715

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.2729361E+01  (-0.7741193E+01)
 number of electron     761.9999955 magnetization      -0.0000000
 augmentation part      -15.5308071 magnetization      -0.0010359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11154.89908885
  -exchange      EXHF   =      2068.42535007
  -V(xc)+E(xc)   XCENC  =      1530.70969743
  PAW double counting   =     62169.89771595   -61565.81299222
  entropy T*S    EENTRO =        -0.04359864
  eigenvalues    EBANDS =     -4698.45975765
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.15637934 eV

  energy without entropy =    -1016.11278070  energy(sigma->0) =    -1016.13458002
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2959
    SETDIJ:  cpu time      3.6991: real time      3.7004
     EDDAV:  cpu time     26.5237: real time     26.5417
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.5845: real time     30.6190

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.2116049E+01  (-0.1086537E+02)
 number of electron     761.9999954 magnetization       0.0000001
 augmentation part      -15.6327890 magnetization       0.0024432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11162.45149996
  -exchange      EXHF   =      2070.77847546
  -V(xc)+E(xc)   XCENC  =      1531.05978174
  PAW double counting   =     62149.97166481   -61545.99587310
  entropy T*S    EENTRO =        -0.02065008
  eigenvalues    EBANDS =     -4691.40852393
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.04033049 eV

  energy without entropy =    -1014.01968041  energy(sigma->0) =    -1014.03000545
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.2939
    SETDIJ:  cpu time      3.6998: real time      3.7016
     EDDAV:  cpu time     26.5727: real time     26.5916
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6477: real time     30.6684

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1711786E+01  (-0.8963877E+01)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.3996272 magnetization      -0.0240817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11157.03722149
  -exchange      EXHF   =      2069.70202513
  -V(xc)+E(xc)   XCENC  =      1531.04398105
  PAW double counting   =     62129.80333359   -61525.52928874
  entropy T*S    EENTRO =        -0.04789110
  eigenvalues    EBANDS =     -4697.71334951
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.75211652 eV

  energy without entropy =    -1015.70422542  energy(sigma->0) =    -1015.72817097
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2837: real time      0.2961
    SETDIJ:  cpu time      3.6900: real time      3.6918
     EDDAV:  cpu time     26.5451: real time     26.5641
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5998: real time     30.6330

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.1512273E+01  (-0.1259444E+02)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.6264584 magnetization      -0.0151153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11159.19267875
  -exchange      EXHF   =      2069.33163275
  -V(xc)+E(xc)   XCENC  =      1530.92601261
  PAW double counting   =     62122.98688560   -61519.45604285
  entropy T*S    EENTRO =        -0.03556659
  eigenvalues    EBANDS =     -4692.82638128
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.23984396 eV

  energy without entropy =    -1014.20427737  energy(sigma->0) =    -1014.22206067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2967
    SETDIJ:  cpu time      3.6916: real time      3.6929
     EDDAV:  cpu time     27.3466: real time     27.3674
       DOS:  cpu time      0.0089: real time      0.0096
    CHARGE:  cpu time      0.0861: real time      0.0870
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.4159: real time     31.4561

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1324317E+01  (-0.5470997E+01)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.5903956 magnetization      -0.0081946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11153.27809375
  -exchange      EXHF   =      2068.16548200
  -V(xc)+E(xc)   XCENC  =      1530.75414416
  PAW double counting   =     62108.99135455   -61504.49581703
  entropy T*S    EENTRO =        -0.05140666
  eigenvalues    EBANDS =     -4699.67611855
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.56416072 eV

  energy without entropy =    -1015.51275406  energy(sigma->0) =    -1015.53845739
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2911: real time      0.3059
    SETDIJ:  cpu time      3.7040: real time      3.7070
     EDDAV:  cpu time     26.9044: real time     26.9209
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9787: real time     31.0128

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.1304095E+01  (-0.1107154E+02)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.6027702 magnetization       0.0498874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11160.46470511
  -exchange      EXHF   =      2070.44618342
  -V(xc)+E(xc)   XCENC  =      1531.01049358
  PAW double counting   =     62115.50486322   -61511.29363350
  entropy T*S    EENTRO =        -0.01373243
  eigenvalues    EBANDS =     -4693.47582899
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.26006524 eV

  energy without entropy =    -1014.24633281  energy(sigma->0) =    -1014.25319902
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2947
    SETDIJ:  cpu time      3.6981: real time      3.6998
     EDDAV:  cpu time     26.8211: real time     26.8398
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8773: real time     30.9137

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.1838216E+01  (-0.9210193E+01)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.3511430 magnetization       0.0061949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11156.97603267
  -exchange      EXHF   =      2070.08056453
  -V(xc)+E(xc)   XCENC  =      1531.01140085
  PAW double counting   =     62112.13638229   -61507.64445754
  entropy T*S    EENTRO =        -0.01492720
  eigenvalues    EBANDS =     -4698.71750606
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.09828124 eV

  energy without entropy =    -1016.08335404  energy(sigma->0) =    -1016.09081764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2960
    SETDIJ:  cpu time      3.6981: real time      3.7000
     EDDAV:  cpu time     26.4895: real time     26.5083
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0800: real time      0.0800
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5660: real time     30.5868

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.2379864E+01  (-0.1174080E+02)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.6241696 magnetization       0.0159178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11159.68298559
  -exchange      EXHF   =      2070.35214938
  -V(xc)+E(xc)   XCENC  =      1530.89490956
  PAW double counting   =     62111.24406236   -61507.75707683
  entropy T*S    EENTRO =        -0.03619920
  eigenvalues    EBANDS =     -4692.75957179
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.71841755 eV

  energy without entropy =    -1013.68221835  energy(sigma->0) =    -1013.70031795
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2961
    SETDIJ:  cpu time      3.7372: real time      3.7385
     EDDAV:  cpu time     27.6110: real time     27.6293
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7102: real time     31.7462

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1630530E+01  (-0.4613125E+01)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.6191368 magnetization      -0.0124568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11154.62272499
  -exchange      EXHF   =      2068.26571236
  -V(xc)+E(xc)   XCENC  =      1530.77679134
  PAW double counting   =     62100.28847807   -61495.68370532
  entropy T*S    EENTRO =        -0.05241843
  eigenvalues    EBANDS =     -4698.34737524
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.34894765 eV

  energy without entropy =    -1015.29652922  energy(sigma->0) =    -1015.32273843
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2964
    SETDIJ:  cpu time      3.6981: real time      3.7001
     EDDAV:  cpu time     26.9378: real time     26.9559
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0119: real time     31.0322

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.1335603E+01  (-0.1011387E+02)
 number of electron     761.9999953 magnetization       0.0000000
 augmentation part      -15.7004235 magnetization       0.0188633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11161.66413355
  -exchange      EXHF   =      2070.46637423
  -V(xc)+E(xc)   XCENC  =      1531.04612455
  PAW double counting   =     62108.56885563   -61504.15812559
  entropy T*S    EENTRO =        -0.02295988
  eigenvalues    EBANDS =     -4692.27577450
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.01334455 eV

  energy without entropy =    -1013.99038467  energy(sigma->0) =    -1014.00186461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2961
    SETDIJ:  cpu time      3.6988: real time      3.7008
     EDDAV:  cpu time     26.8066: real time     26.8266
       DOS:  cpu time      0.0019: real time      0.0022
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8667: real time     30.9062

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.2129587E+01  (-0.9551681E+01)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.3681203 magnetization       0.0105768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11156.84985316
  -exchange      EXHF   =      2069.97470677
  -V(xc)+E(xc)   XCENC  =      1531.02267322
  PAW double counting   =     62106.57144390   -61501.91506234
  entropy T*S    EENTRO =        -0.02349955
  eigenvalues    EBANDS =     -4698.94963485
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.14293145 eV

  energy without entropy =    -1016.11943190  energy(sigma->0) =    -1016.13118167
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2841: real time      0.2976
    SETDIJ:  cpu time      3.6920: real time      3.6939
     EDDAV:  cpu time     26.7235: real time     26.7415
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7817: real time     30.8151

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.2417248E+01  (-0.1108908E+02)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.6145984 magnetization       0.0144801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11158.71444955
  -exchange      EXHF   =      2069.72305561
  -V(xc)+E(xc)   XCENC  =      1530.88212509
  PAW double counting   =     62107.52987073   -61503.62608837
  entropy T*S    EENTRO =        -0.04185133
  eigenvalues    EBANDS =     -4693.50464051
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.72568377 eV

  energy without entropy =    -1013.68383244  energy(sigma->0) =    -1013.70475811
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2950
    SETDIJ:  cpu time      3.6973: real time      3.6992
     EDDAV:  cpu time     27.2541: real time     27.2716
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3141: real time     31.3460

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.1728975E+01  (-0.5608713E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.6179177 magnetization      -0.0042609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11154.37065750
  -exchange      EXHF   =      2068.24813899
  -V(xc)+E(xc)   XCENC  =      1530.75988988
  PAW double counting   =     62100.30882333   -61495.60941916
  entropy T*S    EENTRO =        -0.03659563
  eigenvalues    EBANDS =     -4698.78113343
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.45465895 eV

  energy without entropy =    -1015.41806332  energy(sigma->0) =    -1015.43636114
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2966
    SETDIJ:  cpu time      3.6997: real time      3.7016
     EDDAV:  cpu time     27.0414: real time     27.0602
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1008: real time     31.1385

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.1486409E+01  (-0.1108283E+02)
 number of electron     761.9999953 magnetization       0.0000000
 augmentation part      -15.5924492 magnetization       0.0170504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11161.91345059
  -exchange      EXHF   =      2071.36981790
  -V(xc)+E(xc)   XCENC  =      1531.05047275
  PAW double counting   =     62112.04913520   -61507.82536808
  entropy T*S    EENTRO =        -0.00734408
  eigenvalues    EBANDS =     -4692.71780720
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.96824954 eV

  energy without entropy =    -1013.96090546  energy(sigma->0) =    -1013.96457750
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2954
    SETDIJ:  cpu time      3.7038: real time      3.7052
     EDDAV:  cpu time     26.8303: real time     26.8490
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9092: real time     30.9300

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2019749E+01  (-0.9074957E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.3596109 magnetization      -0.0025942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11157.17943621
  -exchange      EXHF   =      2069.88536419
  -V(xc)+E(xc)   XCENC  =      1530.98023381
  PAW double counting   =     62109.36100609   -61504.96674393
  entropy T*S    EENTRO =        -0.04614363
  eigenvalues    EBANDS =     -4698.04857329
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.98799843 eV

  energy without entropy =    -1015.94185480  energy(sigma->0) =    -1015.96492661
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2960
    SETDIJ:  cpu time      3.6943: real time      3.6956
     EDDAV:  cpu time     26.4445: real time     26.4641
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.4993: real time     30.5378

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.1081121E+01  (-0.1380490E+02)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.6499856 magnetization       0.0097245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11159.31771903
  -exchange      EXHF   =      2069.09951766
  -V(xc)+E(xc)   XCENC  =      1530.85465671
  PAW double counting   =     62112.76295745   -61509.24114546
  entropy T*S    EENTRO =        -0.02853465
  eigenvalues    EBANDS =     -4693.06290496
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.90687773 eV

  energy without entropy =    -1014.87834308  energy(sigma->0) =    -1014.89261040
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2974
    SETDIJ:  cpu time      3.6900: real time      3.6917
     EDDAV:  cpu time     27.8394: real time     27.8581
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0874: real time      0.0874
    MIXING:  cpu time      0.0009: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9012: real time     31.9372

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.3679179E+00  (-0.4521473E+01)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.6570122 magnetization      -0.0058992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11154.22917695
  -exchange      EXHF   =      2068.45394095
  -V(xc)+E(xc)   XCENC  =      1530.78327127
  PAW double counting   =     62103.92006125   -61499.23211060
  entropy T*S    EENTRO =        -0.04160818
  eigenvalues    EBANDS =     -4698.95546794
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.27479563 eV

  energy without entropy =    -1015.23318745  energy(sigma->0) =    -1015.25399154
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  21)  ---------------------------------------


    POTLOK:  cpu time      0.3039: real time      0.3080
    SETDIJ:  cpu time      3.7948: real time      3.7965
     EDDAV:  cpu time     27.1014: real time     27.1197
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2800: real time     31.3040

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.1358249E+01  (-0.1086237E+02)
 number of electron     761.9999953 magnetization       0.0000000
 augmentation part      -15.6406381 magnetization      -0.0267925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11161.93891400
  -exchange      EXHF   =      2071.11380426
  -V(xc)+E(xc)   XCENC  =      1531.08562245
  PAW double counting   =     62112.65983114   -61508.20450047
  entropy T*S    EENTRO =        -0.03230371
  eigenvalues    EBANDS =     -4692.62638045
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.91654621 eV

  energy without entropy =    -1013.88424250  energy(sigma->0) =    -1013.90039435
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2952
    SETDIJ:  cpu time      3.7002: real time      3.7020
     EDDAV:  cpu time     26.7301: real time     26.7485
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7926: real time     30.8268

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.2485542E+01  (-0.1059536E+02)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.3436670 magnetization       0.0046364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11157.40420450
  -exchange      EXHF   =      2069.70364069
  -V(xc)+E(xc)   XCENC  =      1531.01487368
  PAW double counting   =     62109.32156961   -61504.83888924
  entropy T*S    EENTRO =        -0.04682596
  eigenvalues    EBANDS =     -4698.17854694
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.40208810 eV

  energy without entropy =    -1016.35526214  energy(sigma->0) =    -1016.37867512
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2955
    SETDIJ:  cpu time      3.6905: real time      3.6924
     EDDAV:  cpu time     26.7382: real time     26.7581
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8062: real time     30.8282

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.1590740E+01  (-0.1279854E+02)
 number of electron     761.9999953 magnetization       0.0000000
 augmentation part      -15.6285964 magnetization      -0.0076814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11158.75981682
  -exchange      EXHF   =      2068.67177755
  -V(xc)+E(xc)   XCENC  =      1530.80988724
  PAW double counting   =     62111.34791234   -61507.87906824
  entropy T*S    EENTRO =        -0.02772202
  eigenvalues    EBANDS =     -4693.00061285
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.81134824 eV

  energy without entropy =    -1014.78362622  energy(sigma->0) =    -1014.79748723
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2953
    SETDIJ:  cpu time      3.7156: real time      3.7177
     EDDAV:  cpu time     27.4727: real time     27.4927
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0931: real time      0.0931
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.5643: real time     31.6017

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.7904020E+00  (-0.6431093E+01)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.5685125 magnetization      -0.0048249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11153.91540553
  -exchange      EXHF   =      2068.67992685
  -V(xc)+E(xc)   XCENC  =      1530.74175517
  PAW double counting   =     62104.64360063   -61500.13485296
  entropy T*S    EENTRO =        -0.04582272
  eigenvalues    EBANDS =     -4699.59724625
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.60175025 eV

  energy without entropy =    -1015.55592753  energy(sigma->0) =    -1015.57883889
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  25)  ---------------------------------------


    POTLOK:  cpu time      0.3108: real time      0.3114
    SETDIJ:  cpu time      3.6982: real time      3.6996
     EDDAV:  cpu time     26.8164: real time     26.8365
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9063: real time     30.9284

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.1342130E+01  (-0.1061878E+02)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.6564860 magnetization       0.0103892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11161.18271819
  -exchange      EXHF   =      2070.42934068
  -V(xc)+E(xc)   XCENC  =      1531.00288052
  PAW double counting   =     62113.69973587   -61509.42204228
  entropy T*S    EENTRO =        -0.00354474
  eigenvalues    EBANDS =     -4692.80956654
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.25962013 eV

  energy without entropy =    -1014.25607539  energy(sigma->0) =    -1014.25784776
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2965
    SETDIJ:  cpu time      3.6977: real time      3.6991
     EDDAV:  cpu time     26.9468: real time     26.9656
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0050: real time     31.0424

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.1081773E+01  (-0.7391406E+01)
 number of electron     761.9999953 magnetization       0.0000001
 augmentation part      -15.4754512 magnetization       0.0094098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11157.55287887
  -exchange      EXHF   =      2070.07741492
  -V(xc)+E(xc)   XCENC  =      1531.04590584
  PAW double counting   =     62111.93596180   -61507.33437939
  entropy T*S    EENTRO =        -0.03352025
  eigenvalues    EBANDS =     -4697.50619126
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.34139265 eV

  energy without entropy =    -1015.30787240  energy(sigma->0) =    -1015.32463253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2948
    SETDIJ:  cpu time      3.6938: real time      3.6953
     EDDAV:  cpu time     26.6478: real time     26.6668
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0809: real time      0.0809
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7057: real time     30.7404

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) : 0.1607336E+01  (-0.1187577E+02)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.5897106 magnetization      -0.0227515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11159.97020413
  -exchange      EXHF   =      2070.10147665
  -V(xc)+E(xc)   XCENC  =      1530.94280827
  PAW double counting   =     62113.29542812   -61509.47479063
  entropy T*S    EENTRO =        -0.03342548
  eigenvalues    EBANDS =     -4692.62164447
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.73405712 eV

  energy without entropy =    -1013.70063164  energy(sigma->0) =    -1013.71734438
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2960
    SETDIJ:  cpu time      3.6972: real time      3.6990
     EDDAV:  cpu time     27.5517: real time     27.5714
       DOS:  cpu time      0.0017: real time      0.0016
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.6108: real time     31.6475

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.1936548E+01  (-0.5536501E+01)
 number of electron     761.9999953 magnetization       0.0000000
 augmentation part      -15.5990839 magnetization      -0.0082595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11155.22881437
  -exchange      EXHF   =      2068.22451706
  -V(xc)+E(xc)   XCENC  =      1530.77965330
  PAW double counting   =     62104.90087329   -61500.25795755
  entropy T*S    EENTRO =        -0.05354346
  eigenvalues    EBANDS =     -4698.06162807
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.67060524 eV

  energy without entropy =    -1015.61706178  energy(sigma->0) =    -1015.64383351
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2967: real time      0.2968
    SETDIJ:  cpu time      3.7067: real time      3.7084
     EDDAV:  cpu time     26.7171: real time     26.7339
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8013: real time     30.8200

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.1344065E+01  (-0.1100551E+02)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.6001293 magnetization      -0.0083119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11161.30930867
  -exchange      EXHF   =      2070.34045141
  -V(xc)+E(xc)   XCENC  =      1530.99932182
  PAW double counting   =     62114.79687085   -61510.50826243
  entropy T*S    EENTRO =        -0.00778550
  eigenvalues    EBANDS =     -4692.66412231
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.32654028 eV

  energy without entropy =    -1014.31875477  energy(sigma->0) =    -1014.32264753
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2960
    SETDIJ:  cpu time      3.7361: real time      3.7374
     EDDAV:  cpu time     26.7756: real time     26.7941
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.8870: real time     30.9078

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.1775392E+01  (-0.9314961E+01)
 number of electron     761.9999953 magnetization       0.0000000
 augmentation part      -15.3638876 magnetization       0.0030595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11158.40850080
  -exchange      EXHF   =      2070.25698540
  -V(xc)+E(xc)   XCENC  =      1530.99603862
  PAW double counting   =     62113.47073988   -61508.98168615
  entropy T*S    EENTRO =        -0.04575494
  eigenvalues    EBANDS =     -4697.41604920
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.10193264 eV

  energy without entropy =    -1016.05617770  energy(sigma->0) =    -1016.07905517
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2940
    SETDIJ:  cpu time      3.7020: real time      3.7034
     EDDAV:  cpu time     26.7118: real time     26.7329
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0799: real time      0.0799
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7769: real time     30.8127

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.1308807E+01  (-0.1329296E+02)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.6060667 magnetization      -0.0331409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11160.43275952
  -exchange      EXHF   =      2069.25117915
  -V(xc)+E(xc)   XCENC  =      1530.87655353
  PAW double counting   =     62117.65703038   -61514.21726531
  entropy T*S    EENTRO =        -0.04750560
  eigenvalues    EBANDS =     -4691.90665317
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.79312599 eV

  energy without entropy =    -1014.74562039  energy(sigma->0) =    -1014.76937319
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2953
    SETDIJ:  cpu time      3.6944: real time      3.6965
     EDDAV:  cpu time     27.6947: real time     27.7148
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7648: real time     31.7872

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.4108526E+00  (-0.4594399E+01)
 number of electron     761.9999954 magnetization       0.0000001
 augmentation part      -15.6717634 magnetization      -0.0248411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11156.63671847
  -exchange      EXHF   =      2068.40793572
  -V(xc)+E(xc)   XCENC  =      1530.84827928
  PAW double counting   =     62110.26267745   -61505.70909928
  entropy T*S    EENTRO =        -0.04110443
  eigenvalues    EBANDS =     -4696.36224339
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.20397857 eV

  energy without entropy =    -1015.16287414  energy(sigma->0) =    -1015.18342636
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2951
    SETDIJ:  cpu time      3.6999: real time      3.7017
     EDDAV:  cpu time     26.8979: real time     26.9161
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9555: real time     30.9927

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.1608444E+01  (-0.1026843E+02)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.6798574 magnetization      -0.1017596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11162.92239707
  -exchange      EXHF   =      2071.08830139
  -V(xc)+E(xc)   XCENC  =      1531.11005096
  PAW double counting   =     62119.32686971   -61514.83257867
  entropy T*S    EENTRO =        -0.01310601
  eigenvalues    EBANDS =     -4691.37896958
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.59553470 eV

  energy without entropy =    -1013.58242870  energy(sigma->0) =    -1013.58898170
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2917: real time      0.2959
    SETDIJ:  cpu time      3.7084: real time      3.7102
     EDDAV:  cpu time     26.8472: real time     26.8640
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9282: real time     30.9511

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.2327322E+01  (-0.7482526E+01)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.4506483 magnetization      -0.0201249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11157.63298210
  -exchange      EXHF   =      2069.57845110
  -V(xc)+E(xc)   XCENC  =      1531.02296513
  PAW double counting   =     62111.89538744   -61507.07178016
  entropy T*S    EENTRO =        -0.03580380
  eigenvalues    EBANDS =     -4697.70538918
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.92285702 eV

  energy without entropy =    -1015.88705321  energy(sigma->0) =    -1015.90495511
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2956
    SETDIJ:  cpu time      3.7041: real time      3.7059
     EDDAV:  cpu time     26.4004: real time     26.4182
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0815: real time      0.0815
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.4838: real time     30.5037

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.2096584E+01  (-0.1288473E+02)
 number of electron     761.9999954 magnetization       0.0000000
 augmentation part      -15.6642523 magnetization      -0.0716137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11159.93470877
  -exchange      EXHF   =      2069.91886086
  -V(xc)+E(xc)   XCENC  =      1530.91139818
  PAW double counting   =     62114.42729586   -61510.59657044
  entropy T*S    EENTRO =        -0.02648804
  eigenvalues    EBANDS =     -4692.55235521
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.82627299 eV

  energy without entropy =    -1013.79978495  energy(sigma->0) =    -1013.81302897
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2951
    SETDIJ:  cpu time      3.7012: real time      3.7024
     EDDAV:  cpu time     27.4431: real time     27.4625
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5022: real time     31.5402

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.2046328E+01  (-0.6093512E+01)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.5864542 magnetization      -0.0202938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11154.33504156
  -exchange      EXHF   =      2068.52427639
  -V(xc)+E(xc)   XCENC  =      1530.78202356
  PAW double counting   =     62105.94072293   -61501.19033275
  entropy T*S    EENTRO =        -0.05236887
  eigenvalues    EBANDS =     -4699.56817548
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.87260123 eV

  energy without entropy =    -1015.82023236  energy(sigma->0) =    -1015.84641679
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2965
    SETDIJ:  cpu time      3.6964: real time      3.6981
     EDDAV:  cpu time     26.9700: real time     26.9897
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0931: real time      0.0931
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     31.0588: real time     31.0805

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.1654119E+01  (-0.1169491E+02)
 number of electron     761.9999953 magnetization       0.0000000
 augmentation part      -15.5970471 magnetization      -0.0183019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11161.16926929
  -exchange      EXHF   =      2070.44570727
  -V(xc)+E(xc)   XCENC  =      1530.98324100
  PAW double counting   =     62112.48799974   -61508.25026082
  entropy T*S    EENTRO =        -0.00648596
  eigenvalues    EBANDS =     -4692.73570862
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.21848211 eV

  energy without entropy =    -1014.21199615  energy(sigma->0) =    -1014.21523913
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2961
    SETDIJ:  cpu time      3.6975: real time      3.6993
     EDDAV:  cpu time     26.7538: real time     26.7741
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8119: real time     30.8499

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.2363938E+01  (-0.1049846E+02)
 number of electron     761.9999953 magnetization      -0.0000000
 augmentation part      -15.3485003 magnetization      -0.0029282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11158.26260521
  -exchange      EXHF   =      2070.26152896
  -V(xc)+E(xc)   XCENC  =      1530.95824435
  PAW double counting   =     62112.35750378   -61508.01268049
  entropy T*S    EENTRO =        -0.03984965
  eigenvalues    EBANDS =     -4697.87085626
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.58241998 eV

  energy without entropy =    -1016.54257032  energy(sigma->0) =    -1016.56249515
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2823: real time      0.2943
    SETDIJ:  cpu time      3.6908: real time      3.6927
     EDDAV:  cpu time     26.5199: real time     26.5386
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0814: real time      0.0814
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.5770: real time     30.6096

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.1773695E+01  (-0.1336400E+02)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.5891889 magnetization      -0.0101355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11160.57689858
  -exchange      EXHF   =      2069.38996702
  -V(xc)+E(xc)   XCENC  =      1530.83607548
  PAW double counting   =     62114.35620652   -61511.08458275
  entropy T*S    EENTRO =        -0.03805352
  eigenvalues    EBANDS =     -4691.71773410
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.80872537 eV

  energy without entropy =    -1014.77067185  energy(sigma->0) =    -1014.78969861
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2858: real time      0.2945
    SETDIJ:  cpu time      3.7007: real time      3.7021
     EDDAV:  cpu time     27.7744: real time     27.7941
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     31.7624: real time     31.7922

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.6817546E+00  (-0.6661459E+01)
 number of electron     761.9999954 magnetization      -0.0000000
 augmentation part      -15.5891889 magnetization      -0.0101355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54660.08666344
  -Hartree energ DENC   =    -11157.17833086
  -exchange      EXHF   =      2068.77649660
  -V(xc)+E(xc)   XCENC  =      1530.83969194
  PAW double counting   =     62111.75803552   -61507.25242246
  entropy T*S    EENTRO =        -0.06154725
  eigenvalues    EBANDS =     -4696.39869805
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.49048000 eV

  energy without entropy =    -1015.42893275  energy(sigma->0) =    -1015.45970638
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.5163       2 -73.4648       3 -73.1994       4 -73.5593       5 -73.6407
       6 -73.6419       7 -73.5197       8 -73.4636       9 -74.4325      10 -73.5323
      11 -73.6029      12 -72.9285      13 -73.5887      14 -75.1137      15 -73.7899
      16 -73.4950      17 -72.8940      18 -73.5423      19 -73.3630      20 -68.2971
      21 -72.7711      22 -73.4536      23 -73.2777      24 -73.3041      25 -73.4560
      26 -73.7706      27 -73.4702      28 -69.5038      29 -73.3202      30 -73.5844
      31 -73.7310      32 -73.5893      33 -60.9634      34 -62.0115      35 -61.3781
      36 -61.2028      37 -61.2047      38 -61.2131      39 -61.1863      40 -61.2425
      41 -61.1343      42 -61.4933      43 -61.4576      44 -61.2072      45 -61.2374
      46 -60.9721      47 -61.4268      48 -61.5500      49 -61.1820      50 -61.2346
      51 -61.4264      52 -61.4531      53 -61.3129      54 -60.9525      55 -61.4444
      56 -61.5498      57 -61.3987      58 -61.5188      59 -61.2126      60 -61.1720
      61 -61.1409      62 -61.0867      63 -60.9493      64 -61.2251      65 -61.3784
      66 -60.8292      67 -61.2956      68 -60.9456      69 -61.1578      70 -61.3020
      71 -61.0959      72 -60.6075      73 -61.2287      74 -61.4029      75 -61.1194
      76 -61.4184      77 -63.6698      78 -61.3783      79 -61.3168      80 -61.4371
      81 -61.2440      82 -61.3945      83 -61.3900      84 -61.7187      85 -61.2236
      86 -61.2080      87 -61.2195      88 -61.3080      89 -61.2848      90 -61.3592
      91 -61.4027      92 -61.3341      93 -61.5867      94 -61.3597      95 -61.4094



 E-fermi :   8.1876     XC(G=0):  -9.3512     alpha+bet :-16.8580

 Fermi energy:         8.1816494860

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.3435      1.00000
      2     -30.8552      1.00000
      3     -30.8278      1.00000
      4     -30.5505      1.00000
      5     -30.4812      1.00000
      6     -30.4403      1.00000
      7     -30.3607      1.00000
      8     -30.3236      1.00000
      9     -30.3037      1.00000
     10     -30.2927      1.00000
     11     -30.2798      1.00000
     12     -30.2580      1.00000
     13     -30.2478      1.00000
     14     -30.2282      1.00000
     15     -30.2200      1.00000
     16     -30.1982      1.00000
     17     -30.1839      1.00000
     18     -30.1768      1.00000
     19     -30.1683      1.00000
     20     -30.1655      1.00000
     21     -30.1357      1.00000
     22     -30.1296      1.00000
     23     -30.1059      1.00000
     24     -30.0746      1.00000
     25     -30.0599      1.00000
     26     -30.0195      1.00000
     27     -30.0047      1.00000
     28     -29.9143      1.00000
     29     -29.8790      1.00000
     30     -29.6856      1.00000
     31     -27.6862      1.00000
     32     -27.1772      1.00000
     33     -18.6641      1.00000
     34     -16.3634      1.00000
     35     -16.1745      1.00000
     36     -16.1437      1.00000
     37     -16.0357      1.00000
     38     -15.8561      1.00000
     39     -15.8370      1.00000
     40     -15.7735      1.00000
     41     -15.7212      1.00000
     42     -15.6033      1.00000
     43     -15.5546      1.00000
     44     -15.5319      1.00000
     45     -15.4928      1.00000
     46     -15.4518      1.00000
     47     -15.4039      1.00000
     48     -15.3769      1.00000
     49     -15.3688      1.00000
     50     -15.3152      1.00000
     51     -15.3062      1.00000
     52     -15.2819      1.00000
     53     -15.2581      1.00000
     54     -15.2409      1.00000
     55     -15.2168      1.00000
     56     -15.2011      1.00000
     57     -15.1779      1.00000
     58     -15.1494      1.00000
     59     -15.1277      1.00000
     60     -15.0871      1.00000
     61     -15.0593      1.00000
     62     -15.0530      1.00000
     63     -15.0248      1.00000
     64     -14.9918      1.00000
     65     -14.9552      1.00000
     66     -14.8887      1.00000
     67     -14.8456      1.00000
     68     -14.8172      1.00000
     69     -14.7779      1.00000
     70     -14.6771      1.00000
     71     -14.5910      1.00000
     72     -14.4913      1.00000
     73     -14.4513      1.00000
     74     -14.4378      1.00000
     75     -14.3837      1.00000
     76     -14.3496      1.00000
     77     -14.2620      1.00000
     78     -14.2246      1.00000
     79     -14.2035      1.00000
     80     -14.1643      1.00000
     81     -14.1151      1.00000
     82     -13.5637      1.00000
     83     -13.3741      1.00000
     84     -13.3300      1.00000
     85     -13.2666      1.00000
     86     -13.2362      1.00000
     87     -13.2312      1.00000
     88     -13.2007      1.00000
     89     -13.1182      1.00000
     90     -13.0443      1.00000
     91     -12.9648      1.00000
     92     -12.8974      1.00000
     93     -12.8787      1.00000
     94     -12.8583      1.00000
     95     -12.6055      1.00000
     96     -12.3680      1.00000
     97     -12.2778      1.00000
     98     -12.1799      1.00000
     99     -12.0506      1.00000
    100     -12.0156      1.00000
    101     -11.9981      1.00000
    102     -11.9683      1.00000
    103     -11.9561      1.00000
    104     -11.9128      1.00000
    105     -11.8872      1.00000
    106     -11.8543      1.00000
    107     -11.8399      1.00000
    108     -11.8044      1.00000
    109     -11.7457      1.00000
    110     -11.7414      1.00000
    111     -11.7168      1.00000
    112     -11.6853      1.00000
    113     -11.6707      1.00000
    114     -11.6631      1.00000
    115     -11.6260      1.00000
    116     -11.6147      1.00000
    117     -11.6006      1.00000
    118     -11.5972      1.00000
    119     -11.5826      1.00000
    120     -11.5686      1.00000
    121     -11.5632      1.00000
    122     -11.5540      1.00000
    123     -11.5367      1.00000
    124     -11.5181      1.00000
    125     -11.5029      1.00000
    126     -11.4945      1.00000
    127     -11.4748      1.00000
    128     -11.4504      1.00000
    129     -11.4387      1.00000
    130     -11.4259      1.00000
    131     -11.4082      1.00000
    132     -11.3835      1.00000
    133     -11.3436      1.00000
    134     -11.2647      1.00000
    135     -11.2471      1.00000
    136     -11.2177      1.00000
    137     -11.0631      1.00000
    138     -10.9339      1.00000
    139     -10.8972      1.00000
    140     -10.7671      1.00000
    141     -10.6787      1.00000
    142     -10.5508      1.00000
    143     -10.3939      1.00000
    144     -10.1505      1.00000
    145     -10.1380      1.00000
    146     -10.0789      1.00000
    147     -10.0375      1.00000
    148     -10.0171      1.00000
    149      -9.9212      1.00000
    150      -9.8945      1.00000
    151      -9.8171      1.00000
    152      -9.7752      1.00000
    153      -9.7602      1.00000
    154      -9.7075      1.00000
    155      -9.6727      1.00000
    156      -9.6286      1.00000
    157      -9.5839      1.00000
    158      -9.5295      1.00000
    159      -9.5032      1.00000
    160      -9.4536      1.00000
    161      -9.4280      1.00000
    162      -9.4068      1.00000
    163      -9.3936      1.00000
    164      -9.3708      1.00000
    165      -9.3229      1.00000
    166      -9.3069      1.00000
    167      -9.2660      1.00000
    168      -9.2186      1.00000
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    170      -9.1821      1.00000
    171      -9.1467      1.00000
    172      -9.1436      1.00000
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    174      -9.0768      1.00000
    175      -9.0132      1.00000
    176      -8.9931      1.00000
    177      -8.9594      1.00000
    178      -8.8425      1.00000
    179      -8.6927      1.00000
    180      -8.6511      1.00000
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    182      -8.5342      1.00000
    183      -8.4937      1.00000
    184      -8.4164      1.00000
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    186      -8.0533      1.00000
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    188      -7.8657      1.00000
    189      -7.5235      1.00000
    190      -7.4419      1.00000
    191      -7.4122      1.00000
    192      -0.4550      1.00000
    193      -0.3026      1.00000
    194       0.2073      1.00000
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    198       0.4102      1.00000
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    200       0.6819      1.00000
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    202       1.0760      1.00000
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    207       1.1763      1.00000
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    209       1.2146      1.00000
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    211       1.2439      1.00000
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    216       1.3080      1.00000
    217       1.3212      1.00000
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    221       1.3748      1.00000
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    235       1.6368      1.00000
    236       1.6459      1.00000
    237       1.6749      1.00000
    238       1.7078      1.00000
    239       1.7134      1.00000
    240       1.7377      1.00000
    241       1.7551      1.00000
    242       1.7610      1.00000
    243       1.7842      1.00000
    244       1.8037      1.00000
    245       1.8185      1.00000
    246       1.8268      1.00000
    247       1.8442      1.00000
    248       1.8549      1.00000
    249       1.8910      1.00000
    250       1.9232      1.00000
    251       1.9323      1.00000
    252       1.9413      1.00000
    253       1.9488      1.00000
    254       2.0102      1.00000
    255       2.0149      1.00000
    256       2.0372      1.00000
    257       2.0880      1.00000
    258       2.1138      1.00000
    259       2.1330      1.00000
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    261       2.1756      1.00000
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    263       2.2340      1.00000
    264       2.2881      1.00000
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    268       2.4608      1.00000
    269       2.4750      1.00000
    270       2.5287      1.00000
    271       2.5469      1.00000
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    273       2.5904      1.00000
    274       2.6084      1.00000
    275       2.6370      1.00000
    276       2.7091      1.00000
    277       2.7568      1.00000
    278       2.7815      1.00000
    279       2.7937      1.00000
    280       2.8111      1.00000
    281       2.8691      1.00000
    282       2.9025      1.00000
    283       2.9451      1.00000
    284       2.9715      1.00000
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    286       2.9969      1.00000
    287       3.0263      1.00000
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    289       3.0546      1.00000
    290       3.0776      1.00000
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    292       3.1166      1.00000
    293       3.1274      1.00000
    294       3.1444      1.00000
    295       3.1622      1.00000
    296       3.1852      1.00000
    297       3.1885      1.00000
    298       3.2042      1.00000
    299       3.2231      1.00000
    300       3.2341      1.00000
    301       3.2633      1.00000
    302       3.2796      1.00000
    303       3.2834      1.00000
    304       3.3053      1.00000
    305       3.3113      1.00000
    306       3.3329      1.00000
    307       3.3392      1.00000
    308       3.3668      1.00000
    309       3.3837      1.00000
    310       3.3984      1.00000
    311       3.4162      1.00000
    312       3.4360      1.00000
    313       3.4512      1.00000
    314       3.4575      1.00000
    315       3.4709      1.00000
    316       3.4971      1.00000
    317       3.5087      1.00000
    318       3.5267      1.00000
    319       3.5533      1.00000
    320       3.5729      1.00000
    321       3.5868      1.00000
    322       3.5992      1.00000
    323       3.6145      1.00000
    324       3.6349      1.00000
    325       3.6473      1.00000
    326       3.6534      1.00000
    327       3.6887      1.00000
    328       3.7063      1.00000
    329       3.7272      1.00000
    330       3.7364      1.00000
    331       3.7551      1.00000
    332       3.7733      1.00000
    333       3.7891      1.00000
    334       3.7951      1.00000
    335       3.8307      1.00000
    336       3.8472      1.00000
    337       3.8614      1.00000
    338       3.8701      1.00000
    339       3.8870      1.00000
    340       3.9117      1.00000
    341       3.9295      1.00000
    342       3.9428      1.00000
    343       3.9524      1.00000
    344       3.9577      1.00000
    345       3.9725      1.00000
    346       4.0079      1.00000
    347       4.0264      1.00000
    348       4.0422      1.00000
    349       4.0486      1.00000
    350       4.0682      1.00000
    351       4.0969      1.00000
    352       4.1329      1.00000
    353       4.1405      1.00000
    354       4.1861      1.00000
    355       4.2048      1.00000
    356       4.2580      1.00000
    357       4.3156      1.00000
    358       4.3292      1.00000
    359       4.3699      1.00000
    360       4.3750      1.00000
    361       4.4123      1.00000
    362       4.4307      1.00000
    363       4.4669      1.00000
    364       4.4847      1.00000
    365       4.4914      1.00000
    366       4.5424      1.00000
    367       4.5623      1.00000
    368       4.5991      1.00000
    369       4.6254      1.00000
    370       4.6428      1.00000
    371       4.6629      1.00000
    372       4.7185      1.00000
    373       4.7490      1.00000
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    378       4.8650      1.00000
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    380       4.9174      1.00000
    381       8.1763      0.56011
    382       8.1922      0.38236
    383       8.2376      0.05684
    384       8.2949      0.00068
    385       8.3475      0.00000
    386       8.4304      0.00000
    387       8.5440      0.00000
    388       8.5887      0.00000
    389       8.6135      0.00000
    390       8.6366      0.00000
    391       8.6562      0.00000
    392       8.6714      0.00000
    393       8.6894      0.00000
    394       8.7064      0.00000
    395       8.7120      0.00000
    396       8.7282      0.00000
    397       8.7392      0.00000
    398       8.7478      0.00000
    399       8.7621      0.00000
    400       8.7835      0.00000
    401       8.7840      0.00000
    402       8.7959      0.00000
    403       8.8072      0.00000
    404       8.8171      0.00000
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    413       8.8838      0.00000
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    415       8.9002      0.00000
    416       8.9011      0.00000
    417       8.9087      0.00000
    418       8.9149      0.00000
    419       8.9230      0.00000
    420       8.9263      0.00000
    421       8.9312      0.00000
    422       8.9407      0.00000
    423       8.9432      0.00000
    424       8.9472      0.00000
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    428       8.9803      0.00000
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    431       9.0063      0.00000
    432       9.0143      0.00000
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    447       9.1046      0.00000
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    450       9.1292      0.00000
    451       9.1407      0.00000
    452       9.1518      0.00000
    453       9.1655      0.00000
    454       9.1715      0.00000
    455       9.1891      0.00000
    456       9.1965      0.00000
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    459       9.2482      0.00000
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    461       9.3202      0.00000
    462       9.3808      0.00000
    463       9.4696      0.00000
    464       9.4828      0.00000
 Fermi energy:         8.1876112125

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.3411      1.00000
      2     -30.8531      1.00000
      3     -30.8268      1.00000
      4     -30.5549      1.00000
      5     -30.4822      1.00000
      6     -30.4427      1.00000
      7     -30.3635      1.00000
      8     -30.3274      1.00000
      9     -30.3074      1.00000
     10     -30.2966      1.00000
     11     -30.2828      1.00000
     12     -30.2640      1.00000
     13     -30.2542      1.00000
     14     -30.2297      1.00000
     15     -30.2227      1.00000
     16     -30.2001      1.00000
     17     -30.1852      1.00000
     18     -30.1798      1.00000
     19     -30.1695      1.00000
     20     -30.1666      1.00000
     21     -30.1369      1.00000
     22     -30.1303      1.00000
     23     -30.1064      1.00000
     24     -30.0751      1.00000
     25     -30.0679      1.00000
     26     -30.0180      1.00000
     27     -30.0092      1.00000
     28     -29.9142      1.00000
     29     -29.8730      1.00000
     30     -29.6860      1.00000
     31     -27.6845      1.00000
     32     -27.1269      1.00000
     33     -18.6654      1.00000
     34     -16.3642      1.00000
     35     -16.1747      1.00000
     36     -16.1437      1.00000
     37     -16.0355      1.00000
     38     -15.8562      1.00000
     39     -15.8373      1.00000
     40     -15.7739      1.00000
     41     -15.7215      1.00000
     42     -15.6030      1.00000
     43     -15.5550      1.00000
     44     -15.5315      1.00000
     45     -15.4924      1.00000
     46     -15.4518      1.00000
     47     -15.4041      1.00000
     48     -15.3765      1.00000
     49     -15.3685      1.00000
     50     -15.3151      1.00000
     51     -15.3062      1.00000
     52     -15.2822      1.00000
     53     -15.2578      1.00000
     54     -15.2409      1.00000
     55     -15.2168      1.00000
     56     -15.2013      1.00000
     57     -15.1782      1.00000
     58     -15.1494      1.00000
     59     -15.1278      1.00000
     60     -15.0874      1.00000
     61     -15.0600      1.00000
     62     -15.0544      1.00000
     63     -15.0248      1.00000
     64     -14.9921      1.00000
     65     -14.9553      1.00000
     66     -14.8904      1.00000
     67     -14.8449      1.00000
     68     -14.8168      1.00000
     69     -14.7774      1.00000
     70     -14.6771      1.00000
     71     -14.5913      1.00000
     72     -14.4909      1.00000
     73     -14.4518      1.00000
     74     -14.4378      1.00000
     75     -14.3850      1.00000
     76     -14.3498      1.00000
     77     -14.2621      1.00000
     78     -14.2252      1.00000
     79     -14.2077      1.00000
     80     -14.1627      1.00000
     81     -14.1131      1.00000
     82     -13.5638      1.00000
     83     -13.3734      1.00000
     84     -13.3299      1.00000
     85     -13.2660      1.00000
     86     -13.2360      1.00000
     87     -13.2308      1.00000
     88     -13.2004      1.00000
     89     -13.1197      1.00000
     90     -13.0457      1.00000
     91     -12.9649      1.00000
     92     -12.8967      1.00000
     93     -12.8787      1.00000
     94     -12.8585      1.00000
     95     -12.6057      1.00000
     96     -12.3678      1.00000
     97     -12.2758      1.00000
     98     -12.1804      1.00000
     99     -12.0501      1.00000
    100     -12.0164      1.00000
    101     -11.9996      1.00000
    102     -11.9695      1.00000
    103     -11.9570      1.00000
    104     -11.9144      1.00000
    105     -11.8865      1.00000
    106     -11.8545      1.00000
    107     -11.8416      1.00000
    108     -11.8063      1.00000
    109     -11.7463      1.00000
    110     -11.7430      1.00000
    111     -11.7175      1.00000
    112     -11.6861      1.00000
    113     -11.6720      1.00000
    114     -11.6641      1.00000
    115     -11.6275      1.00000
    116     -11.6167      1.00000
    117     -11.6018      1.00000
    118     -11.5986      1.00000
    119     -11.5837      1.00000
    120     -11.5706      1.00000
    121     -11.5628      1.00000
    122     -11.5547      1.00000
    123     -11.5385      1.00000
    124     -11.5194      1.00000
    125     -11.5023      1.00000
    126     -11.4960      1.00000
    127     -11.4758      1.00000
    128     -11.4540      1.00000
    129     -11.4390      1.00000
    130     -11.4274      1.00000
    131     -11.4100      1.00000
    132     -11.3837      1.00000
    133     -11.3451      1.00000
    134     -11.2654      1.00000
    135     -11.2485      1.00000
    136     -11.2178      1.00000
    137     -11.0598      1.00000
    138     -10.9484      1.00000
    139     -10.8852      1.00000
    140     -10.7693      1.00000
    141     -10.6877      1.00000
    142     -10.5418      1.00000
    143     -10.3887      1.00000
    144     -10.1506      1.00000
    145     -10.1395      1.00000
    146     -10.0791      1.00000
    147     -10.0383      1.00000
    148     -10.0175      1.00000
    149      -9.9215      1.00000
    150      -9.8950      1.00000
    151      -9.8186      1.00000
    152      -9.7755      1.00000
    153      -9.7610      1.00000
    154      -9.7070      1.00000
    155      -9.6692      1.00000
    156      -9.6319      1.00000
    157      -9.5862      1.00000
    158      -9.5302      1.00000
    159      -9.5037      1.00000
    160      -9.4543      1.00000
    161      -9.4289      1.00000
    162      -9.4069      1.00000
    163      -9.3952      1.00000
    164      -9.3720      1.00000
    165      -9.3233      1.00000
    166      -9.3065      1.00000
    167      -9.2699      1.00000
    168      -9.2198      1.00000
    169      -9.2116      1.00000
    170      -9.1820      1.00000
    171      -9.1463      1.00000
    172      -9.1435      1.00000
    173      -9.1076      1.00000
    174      -9.0788      1.00000
    175      -9.0149      1.00000
    176      -8.9931      1.00000
    177      -8.9599      1.00000
    178      -8.8450      1.00000
    179      -8.6876      1.00000
    180      -8.6542      1.00000
    181      -8.5943      1.00000
    182      -8.5357      1.00000
    183      -8.4821      1.00000
    184      -8.4283      1.00000
    185      -8.3051      1.00000
    186      -8.0186      1.00000
    187      -7.9769      1.00000
    188      -7.8986      1.00000
    189      -7.5123      1.00000
    190      -7.4489      1.00000
    191      -7.4047      1.00000
    192      -0.4560      1.00000
    193      -0.3027      1.00000
    194       0.2076      1.00000
    195       0.2230      1.00000
    196       0.2613      1.00000
    197       0.2726      1.00000
    198       0.4109      1.00000
    199       0.4772      1.00000
    200       0.6812      1.00000
    201       0.9875      1.00000
    202       1.0767      1.00000
    203       1.1013      1.00000
    204       1.1260      1.00000
    205       1.1429      1.00000
    206       1.1656      1.00000
    207       1.1768      1.00000
    208       1.1924      1.00000
    209       1.2146      1.00000
    210       1.2274      1.00000
    211       1.2439      1.00000
    212       1.2528      1.00000
    213       1.2584      1.00000
    214       1.2746      1.00000
    215       1.2860      1.00000
    216       1.3086      1.00000
    217       1.3216      1.00000
    218       1.3382      1.00000
    219       1.3493      1.00000
    220       1.3652      1.00000
    221       1.3750      1.00000
    222       1.3990      1.00000
    223       1.4151      1.00000
    224       1.4371      1.00000
    225       1.4719      1.00000
    226       1.4904      1.00000
    227       1.5178      1.00000
    228       1.5366      1.00000
    229       1.5492      1.00000
    230       1.5602      1.00000
    231       1.5761      1.00000
    232       1.5919      1.00000
    233       1.6003      1.00000
    234       1.6179      1.00000
    235       1.6370      1.00000
    236       1.6464      1.00000
    237       1.6745      1.00000
    238       1.7081      1.00000
    239       1.7126      1.00000
    240       1.7386      1.00000
    241       1.7548      1.00000
    242       1.7610      1.00000
    243       1.7851      1.00000
    244       1.8033      1.00000
    245       1.8171      1.00000
    246       1.8276      1.00000
    247       1.8440      1.00000
    248       1.8555      1.00000
    249       1.8900      1.00000
    250       1.9231      1.00000
    251       1.9333      1.00000
    252       1.9414      1.00000
    253       1.9488      1.00000
    254       2.0088      1.00000
    255       2.0154      1.00000
    256       2.0373      1.00000
    257       2.0888      1.00000
    258       2.1138      1.00000
    259       2.1328      1.00000
    260       2.1553      1.00000
    261       2.1753      1.00000
    262       2.1931      1.00000
    263       2.2332      1.00000
    264       2.2880      1.00000
    265       2.3017      1.00000
    266       2.3693      1.00000
    267       2.4092      1.00000
    268       2.4600      1.00000
    269       2.4750      1.00000
    270       2.5296      1.00000
    271       2.5471      1.00000
    272       2.5653      1.00000
    273       2.5900      1.00000
    274       2.6081      1.00000
    275       2.6381      1.00000
    276       2.7093      1.00000
    277       2.7562      1.00000
    278       2.7816      1.00000
    279       2.7926      1.00000
    280       2.8113      1.00000
    281       2.8693      1.00000
    282       2.9039      1.00000
    283       2.9459      1.00000
    284       2.9720      1.00000
    285       2.9814      1.00000
    286       2.9970      1.00000
    287       3.0253      1.00000
    288       3.0342      1.00000
    289       3.0552      1.00000
    290       3.0775      1.00000
    291       3.0945      1.00000
    292       3.1163      1.00000
    293       3.1269      1.00000
    294       3.1436      1.00000
    295       3.1616      1.00000
    296       3.1862      1.00000
    297       3.1885      1.00000
    298       3.2041      1.00000
    299       3.2219      1.00000
    300       3.2327      1.00000
    301       3.2640      1.00000
    302       3.2782      1.00000
    303       3.2833      1.00000
    304       3.3039      1.00000
    305       3.3133      1.00000
    306       3.3332      1.00000
    307       3.3398      1.00000
    308       3.3674      1.00000
    309       3.3843      1.00000
    310       3.3990      1.00000
    311       3.4162      1.00000
    312       3.4347      1.00000
    313       3.4513      1.00000
    314       3.4590      1.00000
    315       3.4705      1.00000
    316       3.4971      1.00000
    317       3.5086      1.00000
    318       3.5258      1.00000
    319       3.5533      1.00000
    320       3.5723      1.00000
    321       3.5878      1.00000
    322       3.5998      1.00000
    323       3.6151      1.00000
    324       3.6348      1.00000
    325       3.6477      1.00000
    326       3.6550      1.00000
    327       3.6890      1.00000
    328       3.7065      1.00000
    329       3.7305      1.00000
    330       3.7360      1.00000
    331       3.7537      1.00000
    332       3.7738      1.00000
    333       3.7904      1.00000
    334       3.7957      1.00000
    335       3.8316      1.00000
    336       3.8482      1.00000
    337       3.8643      1.00000
    338       3.8739      1.00000
    339       3.8881      1.00000
    340       3.9132      1.00000
    341       3.9353      1.00000
    342       3.9462      1.00000
    343       3.9515      1.00000
    344       3.9597      1.00000
    345       3.9743      1.00000
    346       4.0085      1.00000
    347       4.0301      1.00000
    348       4.0423      1.00000
    349       4.0490      1.00000
    350       4.0620      1.00000
    351       4.0971      1.00000
    352       4.1323      1.00000
    353       4.1374      1.00000
    354       4.1883      1.00000
    355       4.2066      1.00000
    356       4.2536      1.00000
    357       4.3160      1.00000
    358       4.3295      1.00000
    359       4.3707      1.00000
    360       4.3756      1.00000
    361       4.4154      1.00000
    362       4.4307      1.00000
    363       4.4664      1.00000
    364       4.4843      1.00000
    365       4.4903      1.00000
    366       4.5431      1.00000
    367       4.5642      1.00000
    368       4.5955      1.00000
    369       4.6260      1.00000
    370       4.6401      1.00000
    371       4.6613      1.00000
    372       4.7207      1.00000
    373       4.7511      1.00000
    374       4.7734      1.00000
    375       4.7857      1.00000
    376       4.7979      1.00000
    377       4.8330      1.00000
    378       4.8651      1.00000
    379       4.8960      1.00000
    380       4.9136      1.00000
    381       8.1801      0.58378
    382       8.1983      0.38138
    383       8.2518      0.03479
    384       8.3251      0.00005
    385       8.3455      0.00000
    386       8.4033      0.00000
    387       8.5581      0.00000
    388       8.5766      0.00000
    389       8.6000      0.00000
    390       8.6443      0.00000
    391       8.6469      0.00000
    392       8.6705      0.00000
    393       8.6745      0.00000
    394       8.6930      0.00000
    395       8.6987      0.00000
    396       8.7143      0.00000
    397       8.7290      0.00000
    398       8.7427      0.00000
    399       8.7477      0.00000
    400       8.7617      0.00000
    401       8.7642      0.00000
    402       8.7752      0.00000
    403       8.7832      0.00000
    404       8.7983      0.00000
    405       8.8021      0.00000
    406       8.8085      0.00000
    407       8.8161      0.00000
    408       8.8291      0.00000
    409       8.8325      0.00000
    410       8.8363      0.00000
    411       8.8450      0.00000
    412       8.8526      0.00000
    413       8.8583      0.00000
    414       8.8685      0.00000
    415       8.8753      0.00000
    416       8.8834      0.00000
    417       8.8835      0.00000
    418       8.8988      0.00000
    419       8.9023      0.00000
    420       8.9094      0.00000
    421       8.9145      0.00000
    422       8.9202      0.00000
    423       8.9266      0.00000
    424       8.9334      0.00000
    425       8.9376      0.00000
    426       8.9467      0.00000
    427       8.9550      0.00000
    428       8.9631      0.00000
    429       8.9641      0.00000
    430       8.9756      0.00000
    431       8.9794      0.00000
    432       8.9864      0.00000
    433       8.9971      0.00000
    434       9.0027      0.00000
    435       9.0066      0.00000
    436       9.0170      0.00000
    437       9.0240      0.00000
    438       9.0333      0.00000
    439       9.0440      0.00000
    440       9.0472      0.00000
    441       9.0556      0.00000
    442       9.0651      0.00000
    443       9.0736      0.00000
    444       9.0808      0.00000
    445       9.0875      0.00000
    446       9.0954      0.00000
    447       9.1013      0.00000
    448       9.1039      0.00000
    449       9.1051      0.00000
    450       9.1137      0.00000
    451       9.1252      0.00000
    452       9.1414      0.00000
    453       9.1430      0.00000
    454       9.1591      0.00000
    455       9.1665      0.00000
    456       9.1808      0.00000
    457       9.1961      0.00000
    458       9.2208      0.00000
    459       9.2436      0.00000
    460       9.3267      0.00000
    461       9.3575      0.00000
    462       9.4366      0.00000
    463       9.4558      0.00000
    464       9.6341      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.726 -16.302   0.012   0.018   0.025  -0.009  -0.013  -0.018
-16.302   8.054  -0.006  -0.009  -0.012   0.005   0.007   0.010
  0.012  -0.006  10.561  -0.005  -0.000  -5.304   0.005   0.001
  0.018  -0.009  -0.005  10.558   0.007   0.005  -5.302  -0.006
  0.025  -0.012  -0.000   0.007  10.557   0.001  -0.006  -5.304
 -0.009   0.005  -5.304   0.005   0.001  14.043  -0.005  -0.001
 -0.013   0.007   0.005  -5.302  -0.006  -0.005  14.042   0.005
 -0.018   0.010   0.001  -0.006  -5.304  -0.001   0.005  14.044
 -0.000  -0.000   0.007  -0.000   0.003  -0.004  -0.000  -0.002
 -0.003   0.001   0.005   0.003  -0.000  -0.003  -0.002  -0.000
 -0.000   0.000  -0.002   0.006  -0.004   0.001  -0.004   0.002
  0.004  -0.002  -0.000   0.007   0.005  -0.000  -0.004  -0.003
 -0.001   0.000  -0.004  -0.000   0.007   0.002  -0.000  -0.004
  0.001   0.000  -0.014   0.000  -0.006   0.008   0.000   0.004
  0.006  -0.002  -0.010  -0.006   0.000   0.006   0.004   0.000
  0.001  -0.000   0.004  -0.012   0.008  -0.003   0.007  -0.005
 -0.008   0.003   0.000  -0.014  -0.009   0.000   0.008   0.006
  0.001  -0.001   0.007   0.000  -0.014  -0.004   0.000   0.009
  0.001  -0.001   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.003   0.002   0.000  -0.001  -0.002   0.002   0.001  -0.000
  0.001  -0.001   0.008  -0.001   0.001  -0.002  -0.001  -0.000
 -0.003   0.001   0.002  -0.016   0.000   0.000   0.004  -0.001
  0.002  -0.001   0.001  -0.003   0.007  -0.000   0.003  -0.002
  0.001  -0.000   0.002   0.001  -0.002   0.001  -0.001   0.002
 -0.003   0.001  -0.000  -0.001  -0.010  -0.000   0.000   0.001
  0.001  -0.000   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.003   0.002   0.000  -0.001  -0.002   0.002   0.001  -0.000
  0.001  -0.001   0.008  -0.001   0.001  -0.002  -0.001  -0.000
 -0.003   0.001   0.002  -0.016   0.000   0.000   0.004  -0.001
  0.002  -0.001   0.001  -0.003   0.007  -0.000   0.003  -0.002
  0.001  -0.000   0.002   0.001  -0.002   0.001  -0.001   0.002
 -0.003   0.001  -0.000  -0.001  -0.010  -0.000   0.000   0.001
 pseudopotential strength for first ion, spin component:           2
 21.731 -16.306   0.012   0.018   0.025  -0.009  -0.012  -0.018
-16.306   8.057  -0.006  -0.009  -0.012   0.005   0.007   0.010
  0.012  -0.006  10.562  -0.004  -0.001  -5.306   0.005   0.001
  0.018  -0.009  -0.004  10.562   0.007   0.005  -5.306  -0.006
  0.025  -0.012  -0.001   0.007  10.561   0.001  -0.006  -5.307
 -0.009   0.005  -5.306   0.005   0.001  14.045  -0.005  -0.001
 -0.012   0.007   0.005  -5.306  -0.006  -0.005  14.044   0.005
 -0.018   0.010   0.001  -0.006  -5.307  -0.001   0.005  14.046
 -0.000   0.000   0.007  -0.000   0.003  -0.004  -0.000  -0.002
 -0.003   0.001   0.005   0.003  -0.000  -0.003  -0.002  -0.000
  0.000  -0.000  -0.002   0.006  -0.004   0.001  -0.004   0.002
  0.004  -0.002  -0.000   0.007   0.005  -0.000  -0.004  -0.003
 -0.000   0.000  -0.004  -0.000   0.007   0.002  -0.000  -0.004
  0.001  -0.000  -0.014   0.000  -0.006   0.008   0.000   0.004
  0.006  -0.002  -0.010  -0.006   0.000   0.006   0.004   0.000
  0.000   0.000   0.004  -0.012   0.008  -0.003   0.007  -0.005
 -0.008   0.003   0.000  -0.014  -0.009   0.000   0.008   0.006
  0.000  -0.000   0.007   0.000  -0.014  -0.004   0.000   0.009
  0.001  -0.001   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.003   0.002   0.000  -0.001  -0.002   0.002   0.001  -0.000
  0.001  -0.001   0.008  -0.001   0.001  -0.002  -0.001  -0.000
 -0.003   0.002   0.002  -0.016   0.000   0.000   0.004  -0.001
  0.002  -0.001   0.001  -0.003   0.008  -0.000   0.003  -0.002
  0.001  -0.000   0.002   0.001  -0.002   0.001  -0.001   0.002
 -0.003   0.001  -0.000  -0.001  -0.010  -0.000   0.000   0.002
  0.001  -0.000   0.013  -0.000  -0.003  -0.004   0.000   0.001
 -0.003   0.002   0.000  -0.001  -0.002   0.002   0.001  -0.000
  0.001  -0.001   0.008  -0.001   0.000  -0.002  -0.001  -0.000
 -0.003   0.001   0.002  -0.016   0.000   0.000   0.004  -0.001
  0.002  -0.001   0.000  -0.003   0.007  -0.000   0.003  -0.002
  0.001  -0.000   0.002   0.001  -0.002   0.001  -0.001   0.002
 -0.003   0.001  -0.000  -0.001  -0.010  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.904  -0.300   0.001   0.001   0.002   0.000   0.000   0.000   0.000   0.002   0.001  -0.000  -0.000  -0.000  -0.001  -0.000
 -0.300   0.968   0.014   0.015   0.025  -0.005  -0.006  -0.010   0.002  -0.035  -0.006   0.053  -0.005   0.002  -0.006  -0.001
  0.001   0.014   2.061  -0.001   0.000  -0.083   0.002   0.000   0.018   0.012   0.001  -0.011  -0.000   0.000   0.000   0.000
  0.001   0.015  -0.001   2.060   0.001   0.002  -0.081  -0.001  -0.010   0.011  -0.004   0.015  -0.001  -0.000   0.001  -0.001
  0.002   0.025   0.000   0.001   2.061   0.000  -0.001  -0.083   0.007  -0.010  -0.003   0.012   0.001   0.000  -0.000   0.000
  0.000  -0.005  -0.083   0.002   0.000   0.019  -0.001   0.000  -0.010  -0.007  -0.000   0.007   0.001  -0.002  -0.001  -0.000
  0.000  -0.006   0.002  -0.081  -0.001  -0.001   0.019   0.001   0.006  -0.006   0.002  -0.009   0.000   0.001  -0.001   0.000
  0.000  -0.010   0.000  -0.001  -0.083   0.000   0.001   0.019  -0.004   0.006   0.001  -0.007   0.000  -0.001   0.001   0.000
  0.000   0.002   0.018  -0.010   0.007  -0.010   0.006  -0.004   0.805   0.055   0.008  -0.028  -0.030   0.161   0.012   0.002
  0.002  -0.035   0.012   0.011  -0.010  -0.007  -0.006   0.006   0.055   0.802   0.008   0.010   0.011   0.012   0.160   0.001
  0.001  -0.006   0.001  -0.004  -0.003  -0.000   0.002   0.001   0.008   0.008   0.279  -0.012   0.001   0.001   0.001   0.051
 -0.000   0.053  -0.011   0.015   0.012   0.007  -0.009  -0.007  -0.028   0.010  -0.012   0.797   0.005  -0.006   0.003  -0.002
 -0.000  -0.005  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.030   0.011   0.001   0.005   0.284  -0.006   0.003   0.000
 -0.000   0.002   0.000  -0.000   0.000  -0.002   0.001  -0.001   0.161   0.012   0.001  -0.006  -0.006   0.034   0.003   0.000
 -0.001  -0.006   0.000   0.001  -0.000  -0.001  -0.001   0.001   0.012   0.160   0.001   0.003   0.003   0.003   0.034   0.000
 -0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000   0.000   0.002   0.001   0.051  -0.002   0.000   0.000   0.000   0.009
  0.001   0.011  -0.000   0.000   0.000   0.001  -0.002  -0.001  -0.006   0.003  -0.002   0.159   0.001  -0.001   0.001  -0.001
  0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.006   0.003   0.000   0.001   0.052  -0.001   0.001   0.000
  0.000   0.058   0.265   0.002  -0.041  -0.172   0.006   0.019   0.135   0.103  -0.008  -0.073   0.040   0.028   0.020  -0.001
 -0.001  -0.247   0.039   0.013  -0.018  -0.047  -0.013   0.019   0.297   0.347   0.015   0.196   0.072   0.064   0.076   0.003
 -0.005   0.070   0.186  -0.027   0.014  -0.128   0.008  -0.007   0.068   0.028   0.051  -0.077  -0.010   0.013   0.006   0.011
  0.002  -0.179   0.029  -0.343  -0.031  -0.020   0.221   0.032   0.161  -0.104   0.071  -0.171  -0.002   0.033  -0.021   0.012
  0.002   0.101   0.013  -0.001   0.184  -0.007  -0.007  -0.127   0.058  -0.075   0.084   0.044   0.002   0.012  -0.016   0.016
  0.003  -0.005   0.035  -0.001  -0.001  -0.012   0.003  -0.004   0.062  -0.029  -0.000  -0.013   0.080   0.013  -0.007   0.000
 -0.002  -0.199  -0.023  -0.013  -0.253   0.021   0.017   0.173  -0.076   0.168   0.056  -0.124   0.097  -0.017   0.035   0.011
  0.000  -0.064  -0.332   0.002   0.051   0.195  -0.007  -0.023  -0.148  -0.115   0.007   0.081  -0.042  -0.030  -0.023   0.001
  0.000   0.271  -0.054  -0.014   0.026   0.053   0.013  -0.022  -0.322  -0.376  -0.017  -0.209  -0.079  -0.069  -0.082  -0.004
  0.006  -0.077  -0.236   0.031  -0.016   0.146  -0.009   0.008  -0.077  -0.030  -0.055   0.085   0.010  -0.014  -0.007  -0.011
 -0.003   0.200  -0.040   0.430   0.043   0.024  -0.250  -0.036  -0.177   0.115  -0.080   0.191   0.001  -0.036   0.023  -0.014
 -0.002  -0.113  -0.015  -0.001  -0.234   0.008   0.008   0.144  -0.064   0.083  -0.092  -0.048  -0.001  -0.013   0.017  -0.017
 -0.003   0.005  -0.040   0.001   0.001   0.013  -0.003   0.005  -0.068   0.030   0.000   0.016  -0.086  -0.014   0.008  -0.000
  0.001   0.222   0.029   0.020   0.320  -0.023  -0.020  -0.196   0.082  -0.184  -0.061   0.139  -0.107   0.018  -0.038  -0.012
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.001   0.002   0.001  -0.001  -0.000  -0.001  -0.000  -0.002   0.000  -0.001  -0.000   0.003  -0.000   0.000  -0.000
  0.000  -0.001  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.001  -0.001  -0.000  -0.001  -0.001   0.000  -0.000   0.000
  0.000   0.003  -0.002  -0.001  -0.002   0.001   0.000   0.000   0.001   0.001   0.001  -0.003  -0.002   0.000   0.000   0.000
  0.000   0.002  -0.001   0.002   0.001   0.000  -0.001  -0.000   0.000   0.001   0.001  -0.000  -0.003   0.000   0.000   0.000
  0.000   0.001  -0.001  -0.001   0.000   0.001   0.001   0.000  -0.001   0.000   0.002  -0.001  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000  -0.000  -0.002  -0.001  -0.000   0.002   0.000  -0.000  -0.000  -0.000
 -0.000  -0.001  -0.002  -0.003  -0.000   0.000   0.001  -0.000  -0.001  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.001  -0.002  -0.001   0.000   0.000   0.001   0.000   0.002  -0.000   0.001   0.000  -0.003   0.000   0.000   0.000
 -0.000   0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001   0.000   0.001   0.001  -0.000   0.000  -0.000
 -0.000  -0.003   0.002   0.001   0.002  -0.001  -0.000  -0.000  -0.001  -0.002  -0.001   0.003   0.002  -0.000  -0.000  -0.000
 -0.000  -0.003   0.001  -0.001  -0.001  -0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.003  -0.000  -0.000  -0.000
 -0.000  -0.002   0.001   0.001  -0.000  -0.001  -0.001  -0.000   0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.002  -0.000   0.000   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000   0.000   0.000
  0.000   0.001   0.002   0.003   0.000  -0.000  -0.001   0.000   0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -33.39     11.68
 species Ce NT=   1 L=   0     0.990    -0.095
 species Ce NT=   1 L=   1     0.969    -0.000
 species Ce NT=   1 L=   2     0.726    -0.774
 species Ce NT=   1 L=   3     0.976     0.980
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.037   5.850   0.985   0.812   9.684
    2        2.033   5.845   1.001   0.825   9.704
    3        2.038   5.852   1.008   0.824   9.723
    4        2.031   5.847   0.969   0.795   9.643
    5        2.029   5.844   0.928   0.791   9.592
    6        2.030   5.842   0.950   0.799   9.622
    7        2.032   5.849   0.969   0.802   9.652
    8        2.034   5.845   0.981   0.807   9.667
    9        2.077   5.796   0.928   0.802   9.603
   10        2.027   5.840   0.928   0.798   9.594
   11        2.030   5.845   0.943   0.775   9.594
   12        2.041   5.853   1.024   0.832   9.750
   13        2.032   5.846   0.956   0.777   9.610
   14        2.111   5.839   0.946   2.370  11.265
   15        2.033   5.837   0.958   0.804   9.633
   16        2.030   5.841   0.952   0.802   9.625
   17        2.099   5.764   1.666   1.181  10.710
   18        2.032   5.847   0.963   0.798   9.640
   19        2.034   5.849   0.956   0.784   9.623
   20        2.067   5.835   0.846   0.594   9.342
   21        2.057   5.825   1.066   0.790   9.737
   22        2.034   5.850   0.979   0.800   9.663
   23        2.036   5.853   0.995   0.801   9.686
   24        2.034   5.845   0.921   0.724   9.525
   25        2.034   5.848   0.989   0.815   9.686
   26        2.035   5.846   0.989   0.823   9.693
   27        2.030   5.839   0.927   0.736   9.532
   28        2.109   5.817   0.766   0.421   9.113
   29        2.035   5.851   0.983   0.796   9.665
   30        2.031   5.843   0.948   0.803   9.625
   31        2.032   5.849   0.976   0.799   9.656
   32        2.031   5.843   0.955   0.833   9.662
   33        1.577   3.503   0.000   0.000   5.080
   34        1.593   3.567   0.000   0.000   5.160
   35        1.579   3.537   0.000   0.000   5.116
   36        1.579   3.520   0.000   0.000   5.099
   37        1.578   3.515   0.000   0.000   5.093
   38        1.580   3.544   0.000   0.000   5.124
   39        1.579   3.520   0.000   0.000   5.100
   40        1.577   3.507   0.000   0.000   5.085
   41        1.580   3.540   0.000   0.000   5.119
   42        1.580   3.500   0.000   0.000   5.080
   43        1.575   3.474   0.000   0.000   5.049
   44        1.576   3.473   0.000   0.000   5.049
   45        1.581   3.532   0.000   0.000   5.113
   46        1.579   3.497   0.000   0.000   5.076
   47        1.582   3.539   0.000   0.000   5.121
   48        1.581   3.528   0.000   0.000   5.109
   49        1.580   3.524   0.000   0.000   5.104
   50        1.576   3.503   0.000   0.000   5.079
   51        1.580   3.518   0.000   0.000   5.098
   52        1.581   3.516   0.000   0.000   5.097
   53        1.579   3.520   0.000   0.000   5.099
   54        1.578   3.482   0.000   0.000   5.060
   55        1.578   3.476   0.000   0.000   5.054
   56        1.579   3.510   0.000   0.000   5.089
   57        1.582   3.552   0.000   0.000   5.133
   58        1.579   3.529   0.000   0.000   5.108
   59        1.576   3.512   0.000   0.000   5.088
   60        1.574   3.481   0.000   0.000   5.055
   61        1.578   3.511   0.000   0.000   5.089
   62        1.577   3.507   0.000   0.000   5.084
   63        1.576   3.469   0.000   0.000   5.045
   64        1.578   3.492   0.000   0.000   5.070
   65        1.580   3.469   0.000   0.000   5.048
   66        1.577   3.503   0.000   0.000   5.079
   67        1.578   3.509   0.000   0.000   5.087
   68        1.578   3.461   0.000   0.000   5.040
   69        1.577   3.502   0.000   0.000   5.078
   70        1.580   3.516   0.000   0.000   5.096
   71        1.575   3.501   0.000   0.000   5.076
   72        1.573   3.446   0.000   0.000   5.019
   73        1.578   3.502   0.000   0.000   5.080
   74        1.580   3.531   0.000   0.000   5.110
   75        1.579   3.513   0.000   0.000   5.092
   76        1.580   3.523   0.000   0.000   5.103
   77        1.620   3.653   0.000   0.000   5.273
   78        1.579   3.514   0.000   0.000   5.094
   79        1.579   3.527   0.000   0.000   5.106
   80        1.589   3.556   0.000   0.000   5.145
   81        1.580   3.515   0.000   0.000   5.095
   82        1.582   3.567   0.000   0.000   5.149
   83        1.578   3.538   0.000   0.000   5.117
   84        1.583   3.548   0.000   0.000   5.132
   85        1.577   3.511   0.000   0.000   5.088
   86        1.578   3.514   0.000   0.000   5.093
   87        1.579   3.513   0.000   0.000   5.092
   88        1.577   3.479   0.000   0.000   5.057
   89        1.581   3.531   0.000   0.000   5.113
   90        1.582   3.529   0.000   0.000   5.111
   91        1.582   3.553   0.000   0.000   5.136
   92        1.578   3.471   0.000   0.000   5.049
   93        1.582   3.518   0.000   0.000   5.100
   94        1.578   3.514   0.000   0.000   5.092
   95        1.579   3.518   0.000   0.000   5.097
--------------------------------------------------
tot        164.901 408.321  31.353  26.917 631.492



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000   0.000  -0.000  -0.002  -0.002
    2        0.000  -0.000   0.000   0.011   0.011
    3        0.000   0.000   0.000   0.001   0.001
    4        0.000   0.000   0.000  -0.002  -0.001
    5       -0.000   0.000  -0.000  -0.008  -0.008
    6        0.000   0.000   0.000  -0.005  -0.004
    7       -0.000   0.000   0.000   0.001   0.001
    8       -0.000  -0.000  -0.000  -0.000  -0.001
    9        0.000  -0.000   0.000   0.012   0.012
   10        0.001   0.000   0.000  -0.001  -0.001
   11        0.000   0.000   0.000   0.000   0.001
   12       -0.000   0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.004  -0.004
   14        0.001  -0.000   0.000  -0.013  -0.012
   15        0.000   0.000   0.000   0.005   0.005
   16       -0.000   0.000   0.000  -0.000  -0.000
   17       -0.000  -0.000   0.000   0.002   0.001
   18        0.000   0.000  -0.000   0.000   0.000
   19       -0.000  -0.000   0.000   0.001   0.001
   20       -0.003  -0.001   0.001  -0.020  -0.023
   21        0.000  -0.000   0.000   0.004   0.004
   22       -0.000   0.000   0.000  -0.001  -0.000
   23       -0.000   0.000   0.000  -0.001  -0.001
   24       -0.000   0.001   0.000  -0.004  -0.003
   25        0.000   0.000  -0.000  -0.006  -0.005
   26       -0.000   0.000  -0.000   0.017   0.017
   27       -0.000   0.001   0.000   0.005   0.006
   28        0.001   0.000  -0.000  -0.002  -0.002
   29       -0.000   0.000   0.000   0.002   0.002
   30       -0.000   0.000   0.000   0.003   0.003
   31        0.000   0.000  -0.000  -0.002  -0.001
   32        0.000   0.000  -0.000  -0.017  -0.017
   33       -0.000   0.001   0.000   0.000   0.001
   34       -0.000  -0.001   0.000   0.000  -0.001
   35        0.000   0.002   0.000   0.000   0.003
   36        0.000   0.000   0.000   0.000   0.000
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000   0.000   0.000   0.000   0.000
   40        0.000   0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000   0.000   0.000   0.000   0.000
   43        0.000   0.001   0.000   0.000   0.001
   44       -0.000  -0.002   0.000   0.000  -0.002
   45        0.000   0.001   0.000   0.000   0.001
   46        0.000  -0.000   0.000   0.000  -0.000
   47       -0.000   0.000   0.000   0.000   0.000
   48        0.000   0.001   0.000   0.000   0.001
   49       -0.000   0.000   0.000   0.000   0.000
   50        0.000   0.001   0.000   0.000   0.001
   51        0.000  -0.000   0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54       -0.000  -0.001   0.000   0.000  -0.001
   55       -0.000   0.001   0.000   0.000   0.001
   56        0.000   0.000   0.000   0.000   0.000
   57        0.000   0.004   0.000   0.000   0.004
   58        0.000   0.001   0.000   0.000   0.001
   59        0.000   0.001   0.000   0.000   0.001
   60       -0.000   0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.001   0.000   0.000   0.001
   64       -0.000  -0.002   0.000   0.000  -0.002
   65        0.000  -0.000   0.000   0.000  -0.000
   66       -0.000   0.000   0.000   0.000   0.000
   67        0.000  -0.000   0.000   0.000  -0.000
   68        0.000  -0.000   0.000   0.000  -0.000
   69       -0.000   0.000   0.000   0.000   0.000
   70       -0.000   0.000   0.000   0.000   0.000
   71        0.000   0.003   0.000   0.000   0.003
   72       -0.000  -0.001   0.000   0.000  -0.001
   73       -0.000   0.001   0.000   0.000   0.001
   74        0.000   0.001   0.000   0.000   0.001
   75        0.000   0.000   0.000   0.000   0.000
   76       -0.000   0.000   0.000   0.000   0.000
   77       -0.000  -0.001   0.000   0.000  -0.001
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.004
   80       -0.000   0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000   0.000
   82       -0.000   0.003   0.000   0.000   0.003
   83       -0.000   0.001   0.000   0.000   0.001
   84       -0.000  -0.000   0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000   0.000
   86        0.000   0.001   0.000   0.000   0.001
   87       -0.000   0.000   0.000   0.000   0.000
   88       -0.000  -0.003   0.000   0.000  -0.003
   89       -0.000   0.001   0.000   0.000   0.001
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92       -0.000   0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000   0.000
   94       -0.000   0.000   0.000   0.000   0.000
   95       -0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.021   0.004  -0.024   0.002

    CHARGE:  cpu time      0.0760: real time      0.0760
    FORLOC:  cpu time      0.0179: real time      0.0183
    FORHF :  cpu time     56.6407: real time     56.6739
    FORNL :  cpu time      0.6474: real time      0.6487
    STRESS:  cpu time      1.9512: real time      1.9532
    FORCOR:  cpu time      0.2744: real time      0.2747
    FORHAR:  cpu time      0.0266: real time      0.0270
    MIXING:  cpu time      0.0008: real time      0.0008
    OFIELD:  cpu time      0.0015: real time      0.0015

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18272.44727-18249.46040-18138.58473  -218.64971  -288.71694   203.20120
  Hartree  3683.44443  3752.82136  3784.88306   -92.37776  -128.68516    64.42423
  E(xc)   -2773.71489 -2773.35488 -2773.42227    -0.46012    -0.59147     0.38095
  Local   -1634.54087 -1719.44715 -1860.30920   300.22419   408.84557  -260.22012
  n-local   730.83973   725.28371   723.25989     9.33434     8.52073    -6.98924
  augment  -556.64308  -561.58117  -560.75806     0.81570     2.03620     0.12401
  Kinetic 15533.48016 15533.17463 15528.55453    -9.16711    -6.89387     4.86349
  Fock     -977.10744  -975.91756  -976.09480     3.82196     3.98256    -3.42896
  -------------------------------------------------------------------------------------
  Total      93.48288    91.69065    87.70052    -6.45851    -1.50238     2.35556
  in kB     121.19323   118.86975   113.69686    -8.37295    -1.94772     3.05379
  external pressure =      117.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.706E+00 -.452E+02 -.402E+02   0.140E+01 0.423E+02 0.373E+02   0.826E+00 0.427E+00 0.605E+00   -.145E+01 0.251E+01 0.216E+01
   0.380E+02 0.507E+01 -.323E+02   -.257E+02 0.625E+01 0.314E+02   -.255E-02 -.382E+00 -.411E+00   -.127E+02 -.109E+02 0.162E+01
   0.203E+02 -.228E+02 -.183E+01   -.146E+02 0.212E+02 -.464E+00   0.199E-01 -.709E+00 -.241E+00   -.499E+01 0.217E+01 0.323E+01
   -.205E+02 0.276E+01 -.379E+02   0.188E+02 -.176E+01 0.379E+02   -.682E-01 -.828E+00 0.777E+00   0.151E+01 0.151E-01 -.627E-01
   -.367E+02 -.636E+02 -.735E+02   0.245E+02 0.732E+02 0.717E+02   -.288E+00 -.280E+00 -.647E+00   0.129E+02 -.950E+01 0.239E+01
   0.698E+02 0.223E+02 -.102E+03   -.678E+02 -.212E+02 0.100E+03   0.659E+00 0.114E+01 -.821E+00   -.175E+01 -.262E+01 0.246E+01
   0.228E+02 0.107E+02 -.183E+02   -.131E+02 -.205E+02 0.187E+02   0.310E+00 0.298E+00 -.229E+00   -.995E+01 0.971E+01 0.153E+00
   -.325E+02 -.739E+02 0.582E+01   0.275E+02 0.728E+02 -.125E+02   0.167E+00 0.106E+01 -.154E+01   0.489E+01 0.800E+00 0.880E+01
   0.151E+03 -.208E+03 -.161E+03   -.144E+03 0.207E+03 0.153E+03   -.871E+00 0.168E+01 0.227E+01   -.441E+01 -.615E+00 0.602E+01
   0.690E+02 0.534E+02 -.218E+02   -.580E+02 -.511E+02 0.113E+02   0.489E+00 -.246E+00 -.117E+01   -.120E+02 -.247E+01 0.122E+02
   0.602E+02 -.675E+02 0.374E+02   -.528E+02 0.674E+02 -.364E+02   -.484E+00 0.329E+00 0.320E+00   -.730E+01 0.468E+00 -.168E+01
   0.499E+02 -.687E+02 0.328E+02   -.447E+02 0.704E+02 -.320E+02   0.303E+00 0.763E-01 0.900E+00   -.518E+01 -.123E+01 -.224E+01
   0.101E+02 -.435E+01 -.188E+02   -.658E+01 0.434E+01 0.215E+02   0.729E-01 -.479E+00 0.749E+00   -.327E+01 0.483E+00 -.345E+01
   -.739E+02 -.178E+02 -.459E+02   0.712E+02 0.172E+02 0.439E+02   0.176E+01 0.161E+01 0.124E+01   0.121E+01 -.103E+01 0.424E+00
   0.247E+02 0.718E+02 -.680E+02   -.323E+02 -.791E+02 0.661E+02   -.168E+01 -.773E+00 0.129E+01   0.969E+01 0.866E+01 0.137E+00
   -.496E+02 -.158E+02 -.684E+02   0.465E+02 0.252E+02 0.554E+02   -.102E+01 -.605E+00 0.101E+01   0.374E+01 -.923E+01 0.130E+02
   -.376E+03 0.261E+03 -.192E+03   0.362E+03 -.263E+03 0.172E+03   0.544E+01 -.492E+01 0.261E+01   0.137E+02 0.186E+01 0.199E+02
   0.646E+02 0.974E+02 -.956E+01   -.598E+02 -.999E+02 0.361E+01   -.714E-01 0.271E+00 0.451E+00   -.459E+01 0.210E+01 0.616E+01
   -.326E+02 -.618E+01 0.257E+02   0.255E+02 0.759E+01 -.249E+02   -.192E-01 -.537E-02 -.481E+00   0.712E+01 -.986E+00 -.584E+00
   -.140E+03 -.188E+03 0.165E+03   0.133E+03 0.186E+03 -.160E+03   0.857E+00 0.141E+01 -.114E+01   0.532E+01 -.901E+00 -.336E+01
   0.151E+03 0.230E+03 0.200E+03   -.143E+03 -.225E+03 -.196E+03   -.941E+00 -.378E+01 -.179E+01   -.677E+01 -.109E+01 -.288E+01
   -.269E+02 0.387E+02 0.148E+02   0.300E+02 -.400E+02 -.152E+02   0.230E+00 -.531E+00 0.300E+00   -.290E+01 0.169E+01 -.338E+00
   -.119E+02 -.183E+02 0.212E+02   0.840E+01 0.193E+02 -.131E+02   0.105E-01 -.213E+00 0.718E-01   0.325E+01 -.635E+00 -.896E+01
   0.547E+02 -.471E+02 0.577E+02   -.506E+02 0.494E+02 -.520E+02   -.547E+00 0.870E-01 -.689E-01   -.380E+01 -.207E+01 -.563E+01
   0.325E+02 0.161E+02 0.583E+02   -.211E+02 -.165E+02 -.460E+02   0.101E+00 0.707E-01 -.140E+01   -.109E+02 -.207E+00 -.115E+02
   -.376E+02 0.321E+02 -.342E+02   0.311E+02 -.382E+02 0.207E+02   0.135E+01 -.186E+01 0.107E+01   0.364E+01 0.917E+01 0.135E+02
   -.818E+02 0.126E+02 0.589E+02   0.735E+02 -.150E+02 -.553E+02   0.120E+01 0.785E+00 -.100E+01   0.616E+01 0.782E+00 -.204E+01
   0.186E+02 0.883E+02 0.577E+02   -.204E+02 -.888E+02 -.555E+02   -.798E+00 -.538E+00 -.412E+00   0.266E+01 0.149E+01 -.121E+01
   -.437E+02 -.161E+02 0.423E+02   0.395E+02 0.251E+02 -.293E+02   0.125E+00 -.259E+00 0.584E-01   0.408E+01 -.886E+01 -.136E+02
   -.360E+02 0.446E+02 0.670E+02   0.252E+02 -.457E+02 -.506E+02   0.117E+00 -.281E+00 -.229E-01   0.108E+02 0.944E+00 -.167E+02
   0.285E+02 0.207E+02 0.728E+01   -.237E+02 -.225E+02 -.155E+00   -.195E-02 0.745E-01 0.158E-01   -.496E+01 0.176E+01 -.712E+01
   -.208E+02 0.121E+02 0.349E+02   0.163E+02 -.216E+02 -.214E+02   -.339E+00 0.373E+00 -.228E+00   0.485E+01 0.931E+01 -.141E+02
   -.261E+02 0.180E+01 0.264E+02   0.289E+02 -.204E+01 -.318E+02   -.512E+00 0.204E+01 0.120E+01   -.117E+01 -.134E+01 0.361E+01
   -.210E+02 -.105E+02 -.750E+02   0.564E+01 0.132E+02 0.738E+02   0.419E+01 -.668E+01 -.616E+01   0.989E+01 0.540E+01 0.921E+01
   -.729E+02 -.508E+01 0.611E+02   0.697E+02 0.818E+01 -.546E+02   -.255E+01 0.107E+01 0.186E+01   0.642E+01 -.464E+01 -.875E+01
   0.497E+02 0.724E+02 0.188E+02   -.468E+02 -.711E+02 -.212E+02   0.875E+00 -.628E+00 -.528E+00   -.352E+01 -.833E+00 0.291E+01
   -.826E+01 0.619E+01 -.184E+02   0.660E+01 -.610E+01 0.179E+02   0.167E+01 -.149E+01 -.138E+01   0.299E+00 0.106E+01 0.221E+01
   -.409E+02 -.577E+02 0.107E+02   0.347E+02 0.568E+02 -.166E+02   -.687E+00 -.102E+01 -.843E+00   0.705E+01 0.250E+01 0.705E+01
   0.341E+02 -.199E+01 0.503E+02   -.280E+02 0.204E+01 -.482E+02   -.209E+01 0.103E+01 0.150E+01   -.399E+01 -.675E+00 -.316E+01
   -.113E+02 -.498E+00 0.101E+02   0.101E+02 0.729E+00 -.312E+01   0.173E+01 -.154E+01 -.205E+01   -.190E+00 0.120E+01 -.501E+01
   -.504E+01 0.186E+02 0.225E+02   -.383E+01 -.143E+02 -.138E+02   -.115E+00 0.948E-01 0.155E+00   0.898E+01 -.474E+01 -.899E+01
   -.808E+00 0.646E+01 0.126E+02   0.153E+02 0.822E+01 -.699E+00   -.381E+00 0.155E-01 0.276E+01   -.139E+02 -.146E+02 -.148E+02
   -.257E+02 -.154E+01 -.209E+02   0.103E+02 -.121E+02 0.348E+02   0.348E+00 -.349E+00 -.335E-01   0.152E+02 0.142E+02 -.136E+02
   -.110E+03 -.217E+01 -.510E+02   0.978E+02 0.152E+02 0.364E+02   -.311E+01 -.142E+01 -.583E+00   0.154E+02 -.118E+02 0.150E+02
   0.106E+02 0.184E+02 -.143E+00   -.434E+01 -.178E+02 -.684E+01   -.147E+00 0.263E+01 -.107E+01   -.605E+01 -.333E+01 0.843E+01
   0.636E+02 -.465E+02 0.420E+01   -.606E+02 0.463E+02 -.311E+01   -.794E+00 -.640E+00 -.141E+01   -.320E+01 0.848E+00 0.389E+00
   0.358E+02 0.386E+02 0.500E+02   -.339E+02 -.420E+02 -.434E+02   0.183E+01 -.149E+01 0.204E+01   -.378E+01 0.493E+01 -.918E+01
   0.800E+01 -.373E+00 -.427E+01   -.450E+01 -.103E+01 0.740E+01   -.849E+00 0.989E+00 -.865E+00   -.267E+01 0.654E+00 -.193E+01
   -.193E+02 -.158E+02 0.120E+01   0.204E+02 0.171E+02 0.214E+01   -.784E+00 -.967E+00 -.517E+00   0.144E+00 -.679E+00 -.198E+01
   -.335E+01 0.254E+00 0.116E+01   0.149E+01 0.138E+01 0.138E+01   -.117E+01 0.997E+00 0.486E+00   0.316E+01 -.266E+01 -.294E+01
   0.343E+02 0.180E+02 -.253E+02   -.319E+02 -.204E+02 0.300E+02   0.120E+01 0.773E+00 -.190E+01   -.405E+01 0.162E+01 -.229E+01
   0.149E+02 -.120E+02 0.481E+01   -.160E+02 0.992E+01 -.256E+01   0.223E+01 -.103E+01 -.449E+00   -.157E+01 0.366E+01 -.202E+01
   -.253E+02 -.269E+02 -.583E+01   0.226E+02 0.313E+02 0.848E+01   -.256E+00 -.150E+01 0.887E+00   0.315E+01 -.286E+01 -.317E+01
   0.612E+02 0.445E+01 -.705E+02   -.557E+02 -.116E+01 0.677E+02   0.311E+00 -.313E+00 -.322E+00   -.634E+01 -.325E+01 0.382E+01
   0.834E+01 0.188E+02 -.352E+02   0.304E+01 -.352E+02 0.227E+02   0.138E+01 0.305E+00 -.538E-01   -.128E+02 0.156E+02 0.133E+02
   -.153E+02 -.181E+01 0.576E+01   0.114E+02 0.484E+00 -.115E+02   0.679E+00 -.223E+01 0.219E+01   0.334E+01 0.360E+01 0.326E+01
   -.188E+02 -.448E+02 0.576E+02   0.238E+02 0.418E+02 -.543E+02   -.598E+00 0.276E+00 0.247E+01   -.417E+01 0.341E+01 -.674E+01
   0.151E+02 0.785E+01 0.401E+01   -.164E+02 -.831E+01 -.270E+01   0.937E+00 -.922E+00 0.542E+00   0.102E+00 0.104E+01 -.205E+01
   0.687E+01 -.703E+01 -.383E+01   -.414E+01 0.704E+01 0.549E+01   0.232E+00 0.230E+00 -.796E+00   -.270E+01 -.574E+00 -.107E+01
   0.189E+02 0.107E+03 -.694E+02   -.223E+02 -.112E+03 0.659E+02   0.104E+01 0.385E+01 -.117E+01   0.198E+01 0.620E+00 0.452E+01
   0.264E+02 0.126E+02 -.164E+02   -.254E+02 -.154E+02 0.152E+02   0.618E+00 0.211E+00 -.187E+00   -.208E+01 0.218E+01 0.149E+01
   -.184E+02 -.755E+01 -.252E+02   0.223E+02 0.961E+01 0.243E+02   -.736E+00 0.109E+01 -.135E+01   -.247E+01 -.337E+01 0.245E+01
   0.135E+02 -.433E+02 -.420E+02   -.171E+02 0.419E+02 0.369E+02   0.184E+01 0.734E+00 0.182E+01   0.174E+01 0.332E+00 0.315E+01
   0.209E+02 -.345E+02 -.891E+01   -.150E+02 0.338E+02 0.353E+01   -.259E+01 0.701E+00 0.226E+01   -.308E+01 -.281E+00 0.242E+01
   0.299E+02 0.914E+01 -.483E+02   -.203E+02 0.503E+01 0.315E+02   0.248E+01 0.142E+01 -.967E+00   -.129E+02 -.154E+02 0.177E+02
   -.273E+02 -.403E+02 0.879E+01   0.283E+02 0.416E+02 -.992E+01   0.520E+00 -.104E+00 -.826E+00   -.666E+00 -.699E+00 0.187E+01
   -.373E+02 -.125E+02 -.422E+02   0.357E+02 0.138E+02 0.405E+02   -.165E+01 0.171E+01 -.598E+00   0.355E+01 -.289E+01 0.281E+01
   0.439E+02 -.585E+02 -.151E+03   -.505E+02 0.643E+02 0.149E+03   0.307E+01 -.215E+01 -.259E+01   0.272E+01 -.287E+01 0.468E+01
   0.327E+02 0.372E+02 -.269E+02   -.274E+02 -.397E+02 0.236E+02   -.111E+01 0.130E+01 0.969E+00   -.439E+01 0.120E+01 0.254E+01
   -.807E+01 -.752E+01 0.735E+01   0.868E+01 0.549E+01 -.116E+02   0.116E+01 -.150E+01 0.211E+01   -.156E+01 0.331E+01 0.201E+01
   0.642E+01 -.118E+03 0.180E+02   -.465E+01 0.114E+03 -.215E+02   0.186E+01 0.559E+00 -.140E+01   -.411E+01 0.438E+01 0.483E+01
   0.142E+03 -.611E+02 0.180E+02   -.138E+03 0.658E+02 -.190E+02   -.504E+00 -.173E+01 -.765E+00   -.454E+01 -.136E+01 0.141E+01
   -.280E+02 0.202E+02 0.310E+00   0.308E+02 -.209E+02 -.511E+01   -.160E+01 -.540E+00 0.125E+00   -.313E+00 0.128E+01 0.475E+01
   0.508E+02 -.320E+02 0.122E+02   -.494E+02 0.328E+02 -.109E+02   0.543E+00 -.110E+01 0.101E+01   -.282E+01 0.124E+00 -.175E+01
   0.150E+02 -.971E+00 0.408E+02   -.174E+02 0.114E+01 -.371E+02   0.320E+01 0.177E+01 0.645E+00   -.625E+00 -.167E+01 -.507E+01
   0.177E+02 -.327E+01 -.108E+02   -.177E+02 0.663E+01 0.139E+02   0.761E+00 -.473E+00 -.243E+00   -.128E+01 -.287E+01 -.240E+01
   -.405E+01 -.445E+02 0.106E+03   -.205E+02 0.490E+02 -.146E+03   0.538E+01 -.672E+01 0.135E+02   0.135E+02 0.861E+01 0.169E+02
   0.107E+02 0.392E+01 -.331E+02   -.103E+02 -.416E+01 0.322E+02   -.120E+01 -.181E+01 -.121E+01   0.274E+00 0.178E+01 0.227E+01
   -.107E+03 -.226E+02 -.107E+02   0.992E+02 0.250E+02 0.579E+01   0.260E+00 0.281E+01 -.263E+01   0.869E+01 -.433E+01 0.820E+01
   0.660E+02 0.100E+03 0.740E+02   -.584E+02 -.101E+03 -.835E+02   -.407E-01 -.431E+01 0.592E+00   -.903E+01 0.463E+01 0.718E+01
   0.197E+02 -.139E+02 0.204E+02   -.161E+02 0.150E+02 -.237E+02   -.135E+01 -.171E+01 0.159E+01   -.262E+01 0.131E+01 0.164E+01
   -.169E+02 -.183E+02 0.186E+02   0.846E+01 0.133E+02 -.956E+01   0.609E+00 0.179E+01 -.147E+01   0.819E+01 0.363E+01 -.785E+01
   0.174E+02 -.159E+02 0.109E+03   -.155E+02 0.200E+02 -.102E+03   0.943E+00 0.564E+00 -.623E+00   -.346E+01 -.473E+01 -.754E+01
   -.413E+01 0.191E+02 0.509E+01   0.122E+02 -.162E+02 0.463E+00   -.368E+01 -.240E+01 -.150E+01   -.415E+01 -.253E+00 -.328E+01
   -.247E+02 0.256E+02 0.443E+01   0.259E+02 -.284E+02 -.150E+01   -.127E+01 0.147E+01 -.488E+00   0.295E+00 0.955E+00 -.234E+01
   0.620E+01 -.436E+02 -.318E+01   -.764E+01 0.457E+02 0.429E+01   0.105E+00 -.129E+01 -.240E-01   0.105E+01 -.292E+00 -.145E+01
   0.468E+02 0.891E+01 -.838E+01   -.435E+02 -.766E+01 0.120E+02   0.938E+00 0.107E+01 -.137E+01   -.476E+01 -.253E+01 -.226E+01
   -.936E+01 -.973E+01 0.145E+02   0.232E+02 -.299E+01 -.684E+00   -.283E+00 -.800E+00 0.682E+00   -.134E+02 0.138E+02 -.147E+02
   -.164E+02 0.370E+02 -.196E+02   0.787E+01 -.355E+02 0.132E+02   0.466E-01 0.147E+01 -.199E+01   0.817E+01 -.414E+01 0.877E+01
   -.336E+02 0.319E+02 0.593E+02   0.256E+02 -.390E+02 -.511E+02   -.132E+01 -.505E+00 0.322E+01   0.944E+01 0.692E+01 -.119E+02
   0.895E+01 0.300E+01 0.174E+02   -.175E+01 0.293E+01 -.755E+01   0.106E+01 -.861E-01 -.313E+00   -.777E+01 -.587E+01 -.948E+01
   -.487E+02 0.980E+01 0.582E+00   0.342E+02 0.310E+01 0.149E+02   -.667E+00 0.137E+01 0.918E+00   0.157E+02 -.145E+02 -.163E+02
   0.480E+01 0.330E+02 -.142E+01   -.611E+01 -.358E+02 0.646E+00   -.119E+01 0.994E+00 0.305E+01   0.237E+01 0.185E+01 -.269E+01
   -.156E+01 -.862E+01 0.151E+01   0.421E+01 0.786E+01 -.130E+00   -.840E+00 -.730E+00 -.486E+00   -.190E+01 0.149E+01 -.117E+01
   -.956E+01 0.274E+02 -.117E+02   0.679E+01 -.321E+02 0.151E+02   -.816E+00 0.142E+01 -.243E+00   0.332E+01 0.277E+01 -.290E+01
 -----------------------------------------------------------------------------------------------
   -.141E+02 0.232E+02 0.240E+00   0.423E-12 -.199E-12 0.290E-12   0.161E+02 -.204E+02 0.930E+01   -.546E+01 0.255E+01 -.130E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39688      0.03748     -0.06144         0.325270      0.129259      0.066752
      8.08961      2.72967     -0.07859        -0.451619     -0.048642      0.138853
      8.06409      0.05877      2.55541         0.786315     -0.287494      0.613776
      0.04464      0.07676     10.54859        -0.257058     -0.046719      0.914182
      2.68130      2.74849      0.00025         0.320753     -0.352209     -0.329751
      5.30745      5.35082      0.04250         1.052542     -0.113657      0.014648
      8.05754      8.09176     10.66059         0.062688      0.265567      0.328767
      2.69116     10.65439      2.67334         0.084627      1.062866      0.137641
      5.38402      2.53315      2.58076         0.773100      0.317072      0.429369
      8.07896      5.39502      2.68068        -0.388901     -0.475205      0.230268
      5.41382     10.64178      5.33190        -0.507790      0.835350     -0.281911
      8.01303      2.64000      5.28969         0.462303      0.569849     -0.235178
      8.05717      0.06642      7.93075         0.338382     -0.141768      0.184820
     -0.05141      5.34858      0.00182         0.647981      0.308403     -0.050195
      2.82268      8.08308      0.01851        -0.129745      0.424129     -0.065532
      0.09486      2.67442      2.57910        -0.636897     -0.679303      1.390838
      2.18176      5.73069      2.94710         8.015912     -7.804075      4.207020
      5.43348      8.03346      2.63217         0.101778     -0.057363      0.812489
     -0.00495      0.04347      5.32988        -0.020539      0.429804     -0.354079
      2.63254      2.59397      5.44111        -0.789246     -0.481082      0.312277
      5.43183      5.56568      5.54871         0.134404     -1.110263     -0.690609
      8.05682      8.10470      5.32165         0.512368     -0.295663     -0.379167
      2.72389      0.06554      8.08940        -0.304984      0.108628     -0.671862
      5.38342      2.69380      7.97784        -0.409439      0.317147     -0.002104
      7.97983      5.41022      8.13728         0.620610     -0.473079     -1.048404
     -0.08032      8.23312      2.57033        -1.127446      0.722420      1.462708
     -0.14657      5.40820      5.48898        -0.656824     -0.571472      0.308753
      2.69346      8.19045      5.45593        -0.279119      0.379482      0.529208
     -0.01614      2.76702      7.99453         0.051278     -0.227643     -0.455899
      2.63286      5.44408      8.09388         0.079933     -0.550756     -0.283377
      5.39861      8.11509      8.07899        -0.150541      0.131882      0.035903
      0.03609      8.09282      8.11209        -0.059551      0.212152     -0.904772
      9.28276      4.07498      4.17536         1.041114      0.786292     -0.498730
      1.13184      6.88989      4.17055        -0.614678      0.489330      0.919252
      1.25884      4.17502      6.72509         0.340540     -0.318233     -0.086164
      6.72238      6.61324      3.97574         0.336460     -0.263898     -0.057555
      9.36586      9.47915      3.92376         0.557255     -0.585897      0.135083
      1.39340      1.29555      3.95324         0.086325      0.473471      0.173196
      6.67539      4.01327      6.62791        -0.348295      0.585534      0.687262
      9.31585      6.79102      6.74477         0.662307     -0.345753     -0.390388
      1.30912      9.55408      6.76354        -0.032132     -0.387575     -0.135724
      9.34743      4.02225      9.41561         0.135431      0.117316      0.310522
      1.36193      6.77645      9.51633         0.233303      0.202773      0.258782
      1.43763      4.07627      1.41185         0.034717     -0.391432     -0.211896
      4.04267      9.42506      3.91547         0.059946      0.297714      0.230139
      6.82833      1.15073      4.00350        -1.221267     -0.035022     -0.136136
      4.02396      6.73713      6.98706         0.206933     -0.131406     -0.247673
      6.70487      9.36853      6.65315        -0.153366      0.405869      0.212473
      9.38073      1.43164      6.51450         0.359200     -0.524616      0.795065
      3.97419      4.05259      9.26939        -0.051536      0.131737      0.170820
      6.70742      6.77516      9.33355        -0.290064      0.119712      0.203319
      9.47190      9.35752      9.35201        -0.068149      0.400769     -0.287116
      1.37015      1.46026      9.27053         0.155860     -0.216639      0.518283
      6.92343      4.17229      1.15537        -0.495427     -0.328425      0.685226
      9.44414      6.87703      1.22579         0.161726     -0.458583      0.775337
      1.38492      9.31866      1.29019         0.197310     -0.290690      0.095473
      3.99630      1.31376      6.79970         0.110826      0.707433     -0.549608
      4.11081      9.44110      9.39536        -0.173406     -0.489402     -0.106414
      6.72474      1.43617      9.32125         0.291128     -0.309633     -0.326712
      4.00158      6.68149      1.58096        -0.255793      0.246510     -0.336478
      6.79700      9.46985      1.25759        -0.379243     -0.386263      0.032210
      9.34476      1.41857      1.14676         0.594119     -0.063338      0.046412
      3.93600      1.29326      1.34503         0.200578     -0.214861      0.119958
      6.71892      1.41285      1.28030        -0.222690     -0.195833     -0.355431
      9.54776      4.04733      1.43116        -0.478901      0.404201     -0.174312
      9.37380      1.33582      3.87773         0.988287      0.552528     -0.213668
      1.30396      1.30362      1.18363         0.055967      0.347488      0.504956
      4.20528      3.87523      1.23700        -0.391110      0.509988      0.365628
      6.74557      6.75871      1.25906        -0.349207      0.177725      0.342033
      9.42501      9.53916      1.22418         0.405409     -0.451428      0.177584
      4.06367      1.33192      4.14134        -0.199911      1.021611     -0.268289
      6.73841      3.77801      3.93309        -1.538391      1.368820     -0.524600
      9.30047      6.77614      3.95762         0.611687     -0.072835      0.104201
      6.74672      1.32393      6.60425        -0.841917     -0.334128      0.762911
      9.27624      4.04840      6.85850         0.643252      0.558602     -0.683330
      9.47250      1.32368      9.16695        -0.454189     -0.052588      0.483862
      1.38123      6.57341      1.70636        -4.893946      5.432355     -7.635798
      4.18183      9.40417      1.27333        -0.818487     -0.538420      0.043246
      1.25626      3.87600      4.10314         0.875551      1.410765      0.230401
      4.32203      6.99753      4.48897        -1.464791     -1.187493     -1.610740
      6.77293      9.25478      3.95450        -0.643063      0.459479      0.138830
      1.30649      1.39144      6.68623         0.472530      0.678214     -0.515980
      4.00545      4.02177      6.52672        -0.479265      0.074229     -0.755810
      6.73989      6.79172      6.66940        -0.380175     -0.168260      0.568300
      9.36210      9.48350      6.65330         0.078090     -0.154723      0.033352
      4.08567      1.36328      9.46010        -0.277012      0.316748     -0.367536
      6.66647      4.08085      9.33433        -0.341327     -0.049729     -0.191928
      9.38203      6.67859      9.37259         0.064926      0.172376     -0.047766
      1.34559      9.51460      3.97492        -0.265910     -0.944896      0.077597
      1.31729      6.87087      6.81426        -0.107574     -0.798128     -0.023876
      4.01661      9.44761      6.72668         0.659450     -0.060619      0.044960
      1.27073      4.09639      9.38228         0.347022     -0.020533      0.225753
      4.06729      6.74140      9.55743        -0.305738      0.218598      0.047891
      6.79149      9.48224      9.34334        -0.235754     -0.117533     -0.340450
      1.48461      9.46976      9.39757        -0.395077     -0.276996      0.194357
 -----------------------------------------------------------------------------------
    total drift:                                0.649089     -0.156144     -0.801038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1015.49048000 eV

  energy  without entropy=    -1015.42893275  energy(sigma->0) =    -1015.45970638

 d Force = 0.1789025E+01[ 0.142E+01, 0.215E+01]  d Energy = 0.1911034E+01-0.122E+00
 d Force = 0.8580561E+02[ 0.782E+02, 0.934E+02]  d Ewald  = 0.8580667E+02-0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9740: real time      3.9759


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -1.911034  1 .order   -1.789025   -2.153742   -1.424308
  (g-gl).g = 0.242E+02      g.g   = 0.258E+02  gl.gl    = 0.991E+01
 g(Force)  = 0.258E+02   g(Stress)= 0.000E+00 ortho     =-0.616E+00
 gamma     =   2.44428
 trial     =   0.08865
 opt step  =   0.26174  (harmonic =   0.26174) maximal distance =0.15981353
 next E    = -1016.759035   (d E  =  -3.17959)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0325: real time      0.0748
    FEWALD:  cpu time      0.0060: real time      0.0062

 real space projection operators:
  total allocation   :      64569.69 KBytes
  max/ min on nodes  :       4820.94       3675.19

    ORTHCH:  cpu time      0.2132: real time      0.2132
     LOOP+:  cpu time   1308.6043: real time   1309.9344


--------------------------------------- Ionic step       17  -------------------------------------------




--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2718: real time      0.2718
    SETDIJ:  cpu time      3.6975: real time      3.6993
     EDDAV:  cpu time     27.0195: real time     27.0394
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0696: real time     31.0915

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.1164234E+02  (-0.8123988E+02)
 number of electron     761.9999977 magnetization      -0.0000000
 augmentation part      -15.7020228 magnetization      -0.1078818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11044.98701832
  -exchange      EXHF   =      2067.82806857
  -V(xc)+E(xc)   XCENC  =      1530.48784384
  PAW double counting   =     62119.14257012   -61514.86212719
  entropy T*S    EENTRO =        -0.02755321
  eigenvalues    EBANDS =     -4671.08189606
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.16638785 eV

  energy without entropy =    -1003.13883464  energy(sigma->0) =    -1003.15261125
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2968
    SETDIJ:  cpu time      3.6935: real time      3.6955
     EDDAV:  cpu time     27.1329: real time     27.1514
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1856: real time     31.2234

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.1321280E+02  (-0.1260685E+02)
 number of electron     761.9999991 magnetization       0.0000000
 augmentation part      -15.6096165 magnetization      -0.0243827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11023.41621602
  -exchange      EXHF   =      2065.32424548
  -V(xc)+E(xc)   XCENC  =      1529.47880834
  PAW double counting   =     62103.15291781   -61498.37509590
  entropy T*S    EENTRO =        -0.03209943
  eigenvalues    EBANDS =     -4702.84547440
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.37918974 eV

  energy without entropy =    -1016.34709031  energy(sigma->0) =    -1016.36314002
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2858: real time      0.2962
    SETDIJ:  cpu time      3.6920: real time      3.6932
     EDDAV:  cpu time     26.7279: real time     26.7462
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.7879: real time     30.8179

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.1316994E+01  (-0.1274799E+02)
 number of electron     761.9999999 magnetization      -0.0000000
 augmentation part      -15.7647584 magnetization      -0.0515311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11034.81977157
  -exchange      EXHF   =      2071.07159322
  -V(xc)+E(xc)   XCENC  =      1530.08466415
  PAW double counting   =     62035.76443056   -61431.69668531
  entropy T*S    EENTRO =        -0.01059914
  eigenvalues    EBANDS =     -4695.78955219
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.06219589 eV

  energy without entropy =    -1015.05159676  energy(sigma->0) =    -1015.05689632
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2942
    SETDIJ:  cpu time      3.7118: real time      3.7138
     EDDAV:  cpu time     27.4558: real time     27.4760
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5277: real time     31.5651

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.1820368E+01  (-0.5018484E+01)
 number of electron     762.0000004 magnetization       0.0000001
 augmentation part      -15.5995909 magnetization      -0.0022592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11030.19696041
  -exchange      EXHF   =      2068.41244172
  -V(xc)+E(xc)   XCENC  =      1530.15596699
  PAW double counting   =     61963.76429653   -61358.51220110
  entropy T*S    EENTRO =        -0.05494361
  eigenvalues    EBANDS =     -4700.78488818
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.88256367 eV

  energy without entropy =    -1016.82762007  energy(sigma->0) =    -1016.85509187
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2950
    SETDIJ:  cpu time      3.6955: real time      3.6975
     EDDAV:  cpu time     27.2243: real time     27.2434
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2815: real time     31.3181

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.1762583E+01  (-0.8708933E+01)
 number of electron     762.0000007 magnetization      -0.0000001
 augmentation part      -15.8904711 magnetization      -0.0546778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11035.22388040
  -exchange      EXHF   =      2068.63998482
  -V(xc)+E(xc)   XCENC  =      1530.23373020
  PAW double counting   =     61924.40034335   -61319.58357966
  entropy T*S    EENTRO =        -0.04547517
  eigenvalues    EBANDS =     -4693.87482867
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.11998114 eV

  energy without entropy =    -1015.07450597  energy(sigma->0) =    -1015.09724355
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3324: real time      0.3325
    SETDIJ:  cpu time      3.6900: real time      3.6918
     EDDAV:  cpu time     27.6822: real time     27.7006
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7845: real time     31.8048

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1216789E+01  (-0.4197416E+01)
 number of electron     762.0000009 magnetization       0.0000001
 augmentation part      -15.6894044 magnetization      -0.0100401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11030.86033557
  -exchange      EXHF   =      2068.54208751
  -V(xc)+E(xc)   XCENC  =      1530.27949328
  PAW double counting   =     61890.95693719   -61285.23040238
  entropy T*S    EENTRO =        -0.03522446
  eigenvalues    EBANDS =     -4700.32305024
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.33677029 eV

  energy without entropy =    -1016.30154583  energy(sigma->0) =    -1016.31915806
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2953
    SETDIJ:  cpu time      3.7815: real time      3.7833
     EDDAV:  cpu time     26.7606: real time     26.7770
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0806: real time      0.0807
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9040: real time     30.9388

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.1640936E+01  (-0.9746368E+01)
 number of electron     762.0000010 magnetization      -0.0000000
 augmentation part      -15.7843895 magnetization       0.0151002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11034.43377170
  -exchange      EXHF   =      2069.58234281
  -V(xc)+E(xc)   XCENC  =      1530.31671601
  PAW double counting   =     61880.26973732   -61275.32109998
  entropy T*S    EENTRO =        -0.03346087
  eigenvalues    EBANDS =     -4695.41002251
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.69583454 eV

  energy without entropy =    -1014.66237366  energy(sigma->0) =    -1014.67910410
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2955
    SETDIJ:  cpu time      3.6953: real time      3.6969
     EDDAV:  cpu time     27.9225: real time     27.9405
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9794: real time     32.0138

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.2079992E+01  (-0.4599501E+01)
 number of electron     762.0000011 magnetization       0.0000000
 augmentation part      -15.6797260 magnetization      -0.0058388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11028.97978218
  -exchange      EXHF   =      2067.75249572
  -V(xc)+E(xc)   XCENC  =      1530.11517432
  PAW double counting   =     61865.26883312   -61259.63638175
  entropy T*S    EENTRO =        -0.04803372
  eigenvalues    EBANDS =     -4701.58185627
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.77582638 eV

  energy without entropy =    -1016.72779265  energy(sigma->0) =    -1016.75180951
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2936
    SETDIJ:  cpu time      3.6931: real time      3.6948
     EDDAV:  cpu time     27.2077: real time     27.2277
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2591: real time     31.2971

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.1817593E+01  (-0.7520465E+01)
 number of electron     762.0000011 magnetization      -0.0000000
 augmentation part      -15.9141832 magnetization      -0.0073269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11033.59702315
  -exchange      EXHF   =      2068.85607782
  -V(xc)+E(xc)   XCENC  =      1530.21211352
  PAW double counting   =     61862.73522288   -61257.50316031
  entropy T*S    EENTRO =        -0.03670407
  eigenvalues    EBANDS =     -4695.95848491
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.95823384 eV

  energy without entropy =    -1014.92152977  energy(sigma->0) =    -1014.93988180
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2964
    SETDIJ:  cpu time      3.6960: real time      3.6979
     EDDAV:  cpu time     27.4338: real time     27.4533
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.4906: real time     31.5287

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.1462802E+01  (-0.4124658E+01)
 number of electron     762.0000012 magnetization       0.0000000
 augmentation part      -15.7096377 magnetization      -0.0083500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11030.89118970
  -exchange      EXHF   =      2069.20333600
  -V(xc)+E(xc)   XCENC  =      1530.37940345
  PAW double counting   =     61853.40127974   -61247.39650508
  entropy T*S    EENTRO =        -0.01381123
  eigenvalues    EBANDS =     -4701.43727357
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.42103600 eV

  energy without entropy =    -1016.40722477  energy(sigma->0) =    -1016.41413039
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2934: real time      0.2935
    SETDIJ:  cpu time      3.6901: real time      3.6920
     EDDAV:  cpu time     26.5250: real time     26.5444
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.5909: real time     30.6123

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.1802100E+01  (-0.1022179E+02)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.8169204 magnetization      -0.0149313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11035.07847387
  -exchange      EXHF   =      2070.71318724
  -V(xc)+E(xc)   XCENC  =      1530.35553521
  PAW double counting   =     61855.63556123   -61250.74918384
  entropy T*S    EENTRO =        -0.02334969
  eigenvalues    EBANDS =     -4695.80593625
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.61893559 eV

  energy without entropy =    -1014.59558589  energy(sigma->0) =    -1014.60726074
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2953
    SETDIJ:  cpu time      3.6924: real time      3.6945
     EDDAV:  cpu time     27.4539: real time     27.4739
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.5064: real time     31.5444

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.2238109E+01  (-0.4343530E+01)
 number of electron     762.0000012 magnetization       0.0000000
 augmentation part      -15.6693943 magnetization      -0.0044508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11027.86986393
  -exchange      EXHF   =      2067.59547305
  -V(xc)+E(xc)   XCENC  =      1530.09026058
  PAW double counting   =     61846.17499323   -61240.37131620
  entropy T*S    EENTRO =        -0.05955332
  eigenvalues    EBANDS =     -4702.75076189
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.85704410 eV

  energy without entropy =    -1016.79749077  energy(sigma->0) =    -1016.82726744
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2954
    SETDIJ:  cpu time      3.6964: real time      3.6981
     EDDAV:  cpu time     27.0439: real time     27.0614
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1180: real time     31.1375

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.1827373E+01  (-0.7383527E+01)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.9469497 magnetization      -0.0312492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11033.02730717
  -exchange      EXHF   =      2068.55600937
  -V(xc)+E(xc)   XCENC  =      1530.17255077
  PAW double counting   =     61850.99164028   -61245.59723624
  entropy T*S    EENTRO =        -0.03840004
  eigenvalues    EBANDS =     -4696.42065247
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.02967111 eV

  energy without entropy =    -1014.99127107  energy(sigma->0) =    -1015.01047109
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2953
    SETDIJ:  cpu time      3.7063: real time      3.7079
     EDDAV:  cpu time     27.5741: real time     27.5918
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0782: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6413: real time     31.6765

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.8566635E+00  (-0.3357166E+01)
 number of electron     762.0000012 magnetization       0.0000000
 augmentation part      -15.7145540 magnetization      -0.0233565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11031.39016811
  -exchange      EXHF   =      2069.58652127
  -V(xc)+E(xc)   XCENC  =      1530.50629149
  PAW double counting   =     61849.72562813   -61243.52232724
  entropy T*S    EENTRO =        -0.03421786
  eigenvalues    EBANDS =     -4701.09178664
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.88633456 eV

  energy without entropy =    -1015.85211670  energy(sigma->0) =    -1015.86922563
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2964
    SETDIJ:  cpu time      3.7021: real time      3.7039
     EDDAV:  cpu time     26.5488: real time     26.5681
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0805: real time      0.0805
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6128: real time     30.6517

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.8191686E+00  (-0.1161421E+02)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.7916509 magnetization       0.0157728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11035.66940146
  -exchange      EXHF   =      2070.08656279
  -V(xc)+E(xc)   XCENC  =      1530.40007929
  PAW double counting   =     61854.94984064   -61249.89348377
  entropy T*S    EENTRO =        -0.03277505
  eigenvalues    EBANDS =     -4695.24171273
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.06716591 eV

  energy without entropy =    -1015.03439086  energy(sigma->0) =    -1015.05077839
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2945
    SETDIJ:  cpu time      3.7183: real time      3.7197
     EDDAV:  cpu time     27.8697: real time     27.8889
       DOS:  cpu time      0.0016: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.9475: real time     31.9832

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.2112067E+01  (-0.4948695E+01)
 number of electron     762.0000012 magnetization       0.0000001
 augmentation part      -15.6356066 magnetization      -0.0050467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11028.67083478
  -exchange      EXHF   =      2067.54590640
  -V(xc)+E(xc)   XCENC  =      1530.10473966
  PAW double counting   =     61849.84519671   -61244.07575099
  entropy T*S    EENTRO =        -0.03933067
  eigenvalues    EBANDS =     -4702.22288363
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.17923290 eV

  energy without entropy =    -1017.13990224  energy(sigma->0) =    -1017.15956757
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2950
    SETDIJ:  cpu time      3.6962: real time      3.6984
     EDDAV:  cpu time     27.1887: real time     27.2072
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0802: real time      0.0802
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2489: real time     31.2833

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.2701723E+01  (-0.6348476E+01)
 number of electron     762.0000012 magnetization      -0.0000001
 augmentation part      -15.9114236 magnetization      -0.0448078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11032.36013001
  -exchange      EXHF   =      2068.74836489
  -V(xc)+E(xc)   XCENC  =      1530.14388486
  PAW double counting   =     61855.24374977   -61249.86506309
  entropy T*S    EENTRO =        -0.04025333
  eigenvalues    EBANDS =     -4696.68178783
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.47751034 eV

  energy without entropy =    -1014.43725701  energy(sigma->0) =    -1014.45738367
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2967
    SETDIJ:  cpu time      3.6991: real time      3.7004
     EDDAV:  cpu time     27.7704: real time     27.7879
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.8454: real time     31.8650

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1244346E+01  (-0.2671118E+01)
 number of electron     762.0000012 magnetization       0.0000000
 augmentation part      -15.7460659 magnetization      -0.0294246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11032.80624348
  -exchange      EXHF   =      2069.82520656
  -V(xc)+E(xc)   XCENC  =      1530.65176007
  PAW double counting   =     61856.55156800   -61250.41990609
  entropy T*S    EENTRO =        -0.00496765
  eigenvalues    EBANDS =     -4699.85299816
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.72185637 eV

  energy without entropy =    -1015.71688872  energy(sigma->0) =    -1015.71937254
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2969
    SETDIJ:  cpu time      3.7038: real time      3.7054
     EDDAV:  cpu time     26.9445: real time     26.9627
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0129: real time     31.0478

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.1807541E+01  (-0.9824828E+01)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.7148061 magnetization       0.0141167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11036.85685123
  -exchange      EXHF   =      2071.29404076
  -V(xc)+E(xc)   XCENC  =      1530.48737782
  PAW double counting   =     61859.83429476   -61254.72895585
  entropy T*S    EENTRO =        -0.04656052
  eigenvalues    EBANDS =     -4694.23138600
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.91431585 eV

  energy without entropy =    -1013.86775534  energy(sigma->0) =    -1013.89103559
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2963
    SETDIJ:  cpu time      3.6992: real time      3.7006
     EDDAV:  cpu time     27.8237: real time     27.8432
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8854: real time     31.9205

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.4104720E+01  (-0.6458890E+01)
 number of electron     762.0000012 magnetization      -0.0000001
 augmentation part      -15.5757282 magnetization      -0.0124790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11030.83813041
  -exchange      EXHF   =      2067.43564527
  -V(xc)+E(xc)   XCENC  =      1530.16420817
  PAW double counting   =     61857.52152265   -61251.92665736
  entropy T*S    EENTRO =        -0.03028934
  eigenvalues    EBANDS =     -4700.67905932
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.01903596 eV

  energy without entropy =    -1017.98874662  energy(sigma->0) =    -1018.00389129
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2957
    SETDIJ:  cpu time      3.7332: real time      3.7345
     EDDAV:  cpu time     27.1828: real time     27.2014
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2775: real time     31.3130

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5065684E+01  (-0.3105105E+01)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.8497674 magnetization      -0.0694878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11030.56893070
  -exchange      EXHF   =      2069.07018018
  -V(xc)+E(xc)   XCENC  =      1530.55196947
  PAW double counting   =     61858.59058930   -61253.36715427
  entropy T*S    EENTRO =        -0.02235100
  eigenvalues    EBANDS =     -4697.54137963
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.95335226 eV

  energy without entropy =    -1012.93100126  energy(sigma->0) =    -1012.94217676
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2926: real time      0.2966
    SETDIJ:  cpu time      3.7035: real time      3.7053
     EDDAV:  cpu time     28.0604: real time     28.0782
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1366: real time     32.1602

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.3965029E+01  (-0.4234971E+01)
 number of electron     762.0000012 magnetization       0.0000000
 augmentation part      -15.7633685 magnetization      -0.0370171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11031.52519547
  -exchange      EXHF   =      2069.61379873
  -V(xc)+E(xc)   XCENC  =      1530.40487971
  PAW double counting   =     61861.35817699   -61255.44038943
  entropy T*S    EENTRO =        -0.05283991
  eigenvalues    EBANDS =     -4701.61053627
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.91838126 eV

  energy without entropy =    -1016.86554135  energy(sigma->0) =    -1016.89196130
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.6905: real time      3.6924
     EDDAV:  cpu time     27.1837: real time     27.2019
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2520: real time     31.2722

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.1681739E+01  (-0.1295259E+02)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.7158855 magnetization      -0.0133001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11037.96061727
  -exchange      EXHF   =      2070.28992261
  -V(xc)+E(xc)   XCENC  =      1530.48388006
  PAW double counting   =     61861.04372327   -61256.08154969
  entropy T*S    EENTRO =        -0.06109935
  eigenvalues    EBANDS =     -4693.28462601
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.23664199 eV

  energy without entropy =    -1015.17554265  energy(sigma->0) =    -1015.20609232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2948
    SETDIJ:  cpu time      3.6957: real time      3.6975
     EDDAV:  cpu time     27.6022: real time     27.6207
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6565: real time     31.6936

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.2687045E+01  (-0.6473155E+01)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.6620176 magnetization      -0.0265615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11032.47009230
  -exchange      EXHF   =      2067.09989909
  -V(xc)+E(xc)   XCENC  =      1530.15739106
  PAW double counting   =     61853.60856460   -61248.06704582
  entropy T*S    EENTRO =        -0.02842053
  eigenvalues    EBANDS =     -4698.55770728
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.92368679 eV

  energy without entropy =    -1017.89526626  energy(sigma->0) =    -1017.90947652
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2941
    SETDIJ:  cpu time      3.7069: real time      3.7088
     EDDAV:  cpu time     27.0491: real time     27.0670
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0809: real time      0.0809
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1333: real time     31.1532

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.4580002E+01  (-0.5289548E+01)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.8263679 magnetization      -0.0302732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11032.63893152
  -exchange      EXHF   =      2069.12211672
  -V(xc)+E(xc)   XCENC  =      1530.33117958
  PAW double counting   =     61858.89544427   -61253.53808055
  entropy T*S    EENTRO =        -0.06627208
  eigenvalues    EBANDS =     -4695.78286572
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.34368491 eV

  energy without entropy =    -1013.27741283  energy(sigma->0) =    -1013.31054887
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2957
    SETDIJ:  cpu time      3.7023: real time      3.7043
     EDDAV:  cpu time     28.2083: real time     28.2268
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2687: real time     32.3070

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.3241261E+01  (-0.3249029E+01)
 number of electron     762.0000012 magnetization       0.0000000
 augmentation part      -15.8638909 magnetization      -0.0061734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11034.67946934
  -exchange      EXHF   =      2068.21070775
  -V(xc)+E(xc)   XCENC  =      1530.29658664
  PAW double counting   =     61858.20724497   -61252.20725925
  entropy T*S    EENTRO =        -0.01740163
  eigenvalues    EBANDS =     -4696.72907910
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.58494558 eV

  energy without entropy =    -1016.56754395  energy(sigma->0) =    -1016.57624476
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2970
    SETDIJ:  cpu time      3.7667: real time      3.7683
     EDDAV:  cpu time     26.7629: real time     26.7784
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0799: real time      0.0799
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8922: real time     30.9262

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.3186898E+01  (-0.1061252E+02)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.6948671 magnetization      -0.0004260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11039.42661339
  -exchange      EXHF   =      2071.97353563
  -V(xc)+E(xc)   XCENC  =      1530.56335834
  PAW double counting   =     61868.17155398   -61262.88920922
  entropy T*S    EENTRO =        -0.07189368
  eigenvalues    EBANDS =     -4692.05250316
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.39804710 eV

  energy without entropy =    -1013.32615342  energy(sigma->0) =    -1013.36210026
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2954
    SETDIJ:  cpu time      3.7031: real time      3.7048
     EDDAV:  cpu time     27.8442: real time     27.8632
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9077: real time     31.9430

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.5002157E+01  (-0.4742111E+01)
 number of electron     762.0000012 magnetization       0.0000000
 augmentation part      -15.6515233 magnetization      -0.0177820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11035.70390456
  -exchange      EXHF   =      2066.82241554
  -V(xc)+E(xc)   XCENC  =      1530.17925047
  PAW double counting   =     61858.64051468   -61252.96230325
  entropy T*S    EENTRO =        -0.00040394
  eigenvalues    EBANDS =     -4695.70949739
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.40020406 eV

  energy without entropy =    -1018.39980012  energy(sigma->0) =    -1018.40000209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.6890: real time      3.6908
     EDDAV:  cpu time     26.6356: real time     26.6555
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7024: real time     30.7243

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.3187771E+01  (-0.1528245E+02)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.5687643 magnetization      -0.0100635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11035.06192697
  -exchange      EXHF   =      2071.51252893
  -V(xc)+E(xc)   XCENC  =      1530.32553210
  PAW double counting   =     61872.54781398   -61268.26098694
  entropy T*S    EENTRO =        -0.06465033
  eigenvalues    EBANDS =     -4696.54446809
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.21243292 eV

  energy without entropy =    -1015.14778259  energy(sigma->0) =    -1015.18010776
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2971: real time      0.2973
    SETDIJ:  cpu time      3.7013: real time      3.7032
     EDDAV:  cpu time     27.9739: real time     27.9921
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0523: real time     32.0726

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.2040280E+01  (-0.3208603E+01)
 number of electron     762.0000012 magnetization       0.0000001
 augmentation part      -15.8387095 magnetization      -0.0008840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11034.28446476
  -exchange      EXHF   =      2067.02315377
  -V(xc)+E(xc)   XCENC  =      1530.16812231
  PAW double counting   =     61854.05798485   -61248.97409078
  entropy T*S    EENTRO =        -0.04474149
  eigenvalues    EBANDS =     -4695.53240110
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.25271281 eV

  energy without entropy =    -1017.20797132  energy(sigma->0) =    -1017.23034207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2959
    SETDIJ:  cpu time      3.6896: real time      3.6915
     EDDAV:  cpu time     26.6498: real time     26.6689
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7015: real time     30.7387

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.2470740E+01  (-0.1217503E+02)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.8137606 magnetization      -0.0111836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11040.15969708
  -exchange      EXHF   =      2070.94220679
  -V(xc)+E(xc)   XCENC  =      1530.50913087
  PAW double counting   =     61864.41591186   -61259.72194669
  entropy T*S    EENTRO =        -0.05132948
  eigenvalues    EBANDS =     -4691.04997363
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.78197297 eV

  energy without entropy =    -1014.73064349  energy(sigma->0) =    -1014.75630823
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2941: real time      0.2943
    SETDIJ:  cpu time      3.7105: real time      3.7123
     EDDAV:  cpu time     27.7108: real time     27.7295
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7952: real time     31.8159

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.3130478E+01  (-0.4628587E+01)
 number of electron     762.0000012 magnetization       0.0000000
 augmentation part      -15.6088936 magnetization      -0.0089381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11036.49011292
  -exchange      EXHF   =      2067.88699192
  -V(xc)+E(xc)   XCENC  =      1530.30974395
  PAW double counting   =     61851.53666998   -61245.94698984
  entropy T*S    EENTRO =        -0.00349445
  eigenvalues    EBANDS =     -4695.53898421
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.91245118 eV

  energy without entropy =    -1017.90895673  energy(sigma->0) =    -1017.91070396
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2950
    SETDIJ:  cpu time      3.6958: real time      3.6972
     EDDAV:  cpu time     26.7356: real time     26.7531
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0805: real time      0.0805
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7949: real time     30.8283

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.3827904E+01  (-0.1408362E+02)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.6327134 magnetization       0.0034216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11034.73149723
  -exchange      EXHF   =      2070.65071748
  -V(xc)+E(xc)   XCENC  =      1530.29702249
  PAW double counting   =     61861.34231964   -61257.12232266
  entropy T*S    EENTRO =        -0.07933492
  eigenvalues    EBANDS =     -4694.77517638
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.08454718 eV

  energy without entropy =    -1014.00521227  energy(sigma->0) =    -1014.04487973
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2961
    SETDIJ:  cpu time      3.6986: real time      3.7000
     EDDAV:  cpu time     28.0236: real time     28.0438
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0826: real time     32.1210

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3945239E+01  (-0.3804429E+01)
 number of electron     762.0000012 magnetization       0.0000000
 augmentation part      -15.7962151 magnetization       0.0052400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11032.90727677
  -exchange      EXHF   =      2066.50021457
  -V(xc)+E(xc)   XCENC  =      1530.00491715
  PAW double counting   =     61853.40490674   -61248.21565884
  entropy T*S    EENTRO =        -0.00825227
  eigenvalues    EBANDS =     -4697.14236116
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.02978619 eV

  energy without entropy =    -1018.02153392  energy(sigma->0) =    -1018.02566006
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2956
    SETDIJ:  cpu time      3.6929: real time      3.6943
     EDDAV:  cpu time     26.5498: real time     26.5684
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0813: real time      0.0813
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6217: real time     30.6421

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.4223526E+01  (-0.1021256E+02)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.7802530 magnetization      -0.0169077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11039.36782857
  -exchange      EXHF   =      2071.81810409
  -V(xc)+E(xc)   XCENC  =      1530.40639609
  PAW double counting   =     61864.94300651   -61260.31190685
  entropy T*S    EENTRO =        -0.06128617
  eigenvalues    EBANDS =     -4691.56646925
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.80625975 eV

  energy without entropy =    -1013.74497358  energy(sigma->0) =    -1013.77561667
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2951
    SETDIJ:  cpu time      3.6966: real time      3.6984
     EDDAV:  cpu time     27.6881: real time     27.7070
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7443: real time     31.7814

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.4086421E+01  (-0.6192344E+01)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.6464118 magnetization      -0.0641604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11039.10313341
  -exchange      EXHF   =      2068.12792106
  -V(xc)+E(xc)   XCENC  =      1530.33341208
  PAW double counting   =     61856.58202266   -61251.01931419
  entropy T*S    EENTRO =        -0.02615704
  eigenvalues    EBANDS =     -4693.12115596
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.89268041 eV

  energy without entropy =    -1017.86652337  energy(sigma->0) =    -1017.87960189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.7073: real time      3.7090
     EDDAV:  cpu time     27.1238: real time     27.1410
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0812: real time      0.0812
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2105: real time     31.2296

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4092865E+01  (-0.9728992E+01)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.7093938 magnetization      -0.0169155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11034.95855041
  -exchange      EXHF   =      2069.17056312
  -V(xc)+E(xc)   XCENC  =      1530.32305219
  PAW double counting   =     61858.90266403   -61253.93103524
  entropy T*S    EENTRO =        -0.06040994
  eigenvalues    EBANDS =     -4693.57982402
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.79981588 eV

  energy without entropy =    -1013.73940594  energy(sigma->0) =    -1013.76961091
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2950
    SETDIJ:  cpu time      3.7084: real time      3.7101
     EDDAV:  cpu time     28.3846: real time     28.4022
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0770: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.4519: real time     32.4873

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.3176750E+01  (-0.3354972E+01)
 number of electron     762.0000012 magnetization       0.0000000
 augmentation part      -15.7685381 magnetization      -0.0154112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11031.98294967
  -exchange      EXHF   =      2067.47742789
  -V(xc)+E(xc)   XCENC  =      1530.22426131
  PAW double counting   =     61852.25189720   -61246.74544393
  entropy T*S    EENTRO =        -0.02943944
  eigenvalues    EBANDS =     -4698.50604322
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.97656547 eV

  energy without entropy =    -1016.94712603  energy(sigma->0) =    -1016.96184575
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2969
    SETDIJ:  cpu time      3.7090: real time      3.7107
     EDDAV:  cpu time     26.5977: real time     26.6150
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6708: real time     30.7048

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.2468413E+01  (-0.1239754E+02)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.7062963 magnetization      -0.0163907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11038.89531793
  -exchange      EXHF   =      2071.36054150
  -V(xc)+E(xc)   XCENC  =      1530.46084671
  PAW double counting   =     61864.78461047   -61260.16891362
  entropy T*S    EENTRO =        -0.06800894
  eigenvalues    EBANDS =     -4692.31563542
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.50815284 eV

  energy without entropy =    -1014.44014389  energy(sigma->0) =    -1014.47414836
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2962
    SETDIJ:  cpu time      3.7085: real time      3.7098
     EDDAV:  cpu time     27.8623: real time     27.8815
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     31.8535: real time     31.8890

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3036462E+01  (-0.3910605E+01)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -15.7062963 magnetization      -0.0163907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54783.77923361
  -Hartree energ DENC   =    -11038.75446305
  -exchange      EXHF   =      2067.51328984
  -V(xc)+E(xc)   XCENC  =      1530.28428123
  PAW double counting   =     61854.51351799   -61249.02244834
  entropy T*S    EENTRO =        -0.02140658
  eigenvalues    EBANDS =     -4692.39111022
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.54461474 eV

  energy without entropy =    -1017.52320816  energy(sigma->0) =    -1017.53391145
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.3347       2 -73.5465       3 -73.1399       4 -73.5592       5 -73.4655
       6 -73.4908       7 -73.2134       8 -73.5303       9 -75.2381      10 -73.4591
      11 -73.4457      12 -73.0311      13 -73.5208      14 -73.6898      15 -73.4336
      16 -73.4799      17 -73.0767      18 -73.4908      19 -73.2376      20 -74.4439
      21 -73.1304      22 -73.2099      23 -73.2873      24 -73.4573      25 -73.3758
      26 -73.6782      27 -73.7782      28 -69.2495      29 -73.4476      30 -73.5174
      31 -70.7794      32 -73.7811      33 -60.6937      34 -62.1237      35 -61.2434
      36 -61.3738      37 -61.0640      38 -60.9246      39 -61.4423      40 -61.4802
      41 -60.9670      42 -61.4482      43 -61.3566      44 -61.1548      45 -61.2411
      46 -61.0419      47 -61.6334      48 -61.7452      49 -61.0915      50 -61.1091
      51 -61.5247      52 -61.5796      53 -60.9439      54 -60.8939      55 -61.2417
      56 -61.2937      57 -61.4047      58 -61.5743      59 -61.2983      60 -61.1827
      61 -61.1771      62 -61.1644      63 -60.9027      64 -61.4292      65 -61.3100
      66 -60.5918      67 -61.0708      68 -61.0244      69 -61.2057      70 -61.4064
      71 -61.1556      72 -60.7564      73 -61.1183      74 -61.5267      75 -61.1878
      76 -61.5073      77 -62.3801      78 -61.2262      79 -61.3122      80 -61.6881
      81 -61.1160      82 -61.0156      83 -61.3926      84 -62.1581      85 -61.1675
      86 -61.0339      87 -61.1205      88 -61.3000      89 -61.1350      90 -61.2325
      91 -61.6077      92 -61.2220      93 -61.7177      94 -61.6623      95 -61.0612



 E-fermi :   8.0847     XC(G=0):  -9.3549     alpha+bet :-16.8580

 Fermi energy:         8.0358638766

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.4130      1.00000
      2     -30.8971      1.00000
      3     -30.5797      1.00000
      4     -30.4730      1.00000
      5     -30.4317      1.00000
      6     -30.3904      1.00000
      7     -30.3609      1.00000
      8     -30.3340      1.00000
      9     -30.3045      1.00000
     10     -30.2628      1.00000
     11     -30.2549      1.00000
     12     -30.2448      1.00000
     13     -30.2185      1.00000
     14     -30.2012      1.00000
     15     -30.1880      1.00000
     16     -30.1754      1.00000
     17     -30.1729      1.00000
     18     -30.1577      1.00000
     19     -30.1409      1.00000
     20     -30.1274      1.00000
     21     -30.1127      1.00000
     22     -30.0934      1.00000
     23     -30.0862      1.00000
     24     -30.0609      1.00000
     25     -30.0275      1.00000
     26     -30.0146      1.00000
     27     -29.9906      1.00000
     28     -29.9079      1.00000
     29     -29.8555      1.00000
     30     -29.7584      1.00000
     31     -28.6664      1.00000
     32     -27.5336      1.00000
     33     -17.1945      1.00000
     34     -16.6202      1.00000
     35     -16.2027      1.00000
     36     -16.1296      1.00000
     37     -16.0264      1.00000
     38     -15.9335      1.00000
     39     -15.8100      1.00000
     40     -15.7546      1.00000
     41     -15.7311      1.00000
     42     -15.6765      1.00000
     43     -15.5862      1.00000
     44     -15.4659      1.00000
     45     -15.4608      1.00000
     46     -15.4267      1.00000
     47     -15.3840      1.00000
     48     -15.3745      1.00000
     49     -15.3439      1.00000
     50     -15.2940      1.00000
     51     -15.2785      1.00000
     52     -15.2467      1.00000
     53     -15.2431      1.00000
     54     -15.2171      1.00000
     55     -15.1895      1.00000
     56     -15.1726      1.00000
     57     -15.1404      1.00000
     58     -15.1398      1.00000
     59     -15.1117      1.00000
     60     -15.0954      1.00000
     61     -15.0611      1.00000
     62     -15.0381      1.00000
     63     -15.0127      1.00000
     64     -14.9814      1.00000
     65     -14.9329      1.00000
     66     -14.9039      1.00000
     67     -14.8601      1.00000
     68     -14.8273      1.00000
     69     -14.8006      1.00000
     70     -14.6571      1.00000
     71     -14.5645      1.00000
     72     -14.5151      1.00000
     73     -14.4724      1.00000
     74     -14.4533      1.00000
     75     -14.3720      1.00000
     76     -14.3486      1.00000
     77     -14.3006      1.00000
     78     -14.2585      1.00000
     79     -14.2143      1.00000
     80     -14.1503      1.00000
     81     -14.1146      1.00000
     82     -13.5625      1.00000
     83     -13.3321      1.00000
     84     -13.2989      1.00000
     85     -13.2363      1.00000
     86     -13.2161      1.00000
     87     -13.2006      1.00000
     88     -13.1226      1.00000
     89     -13.0706      1.00000
     90     -13.0071      1.00000
     91     -12.9251      1.00000
     92     -12.8724      1.00000
     93     -12.8145      1.00000
     94     -12.7453      1.00000
     95     -12.5232      1.00000
     96     -12.2452      1.00000
     97     -12.1908      1.00000
     98     -12.0865      1.00000
     99     -12.0693      1.00000
    100     -11.9973      1.00000
    101     -11.9669      1.00000
    102     -11.9591      1.00000
    103     -11.9393      1.00000
    104     -11.9071      1.00000
    105     -11.8898      1.00000
    106     -11.8591      1.00000
    107     -11.8270      1.00000
    108     -11.8021      1.00000
    109     -11.7520      1.00000
    110     -11.7068      1.00000
    111     -11.6943      1.00000
    112     -11.6710      1.00000
    113     -11.6485      1.00000
    114     -11.6353      1.00000
    115     -11.6155      1.00000
    116     -11.6134      1.00000
    117     -11.5871      1.00000
    118     -11.5827      1.00000
    119     -11.5712      1.00000
    120     -11.5455      1.00000
    121     -11.5368      1.00000
    122     -11.5274      1.00000
    123     -11.5221      1.00000
    124     -11.5055      1.00000
    125     -11.4912      1.00000
    126     -11.4690      1.00000
    127     -11.4553      1.00000
    128     -11.4475      1.00000
    129     -11.4337      1.00000
    130     -11.4249      1.00000
    131     -11.3931      1.00000
    132     -11.3785      1.00000
    133     -11.3394      1.00000
    134     -11.2906      1.00000
    135     -11.2544      1.00000
    136     -11.2408      1.00000
    137     -11.1808      1.00000
    138     -11.0346      1.00000
    139     -10.9942      1.00000
    140     -10.8465      1.00000
    141     -10.8025      1.00000
    142     -10.6452      1.00000
    143     -10.5081      1.00000
    144     -10.0814      1.00000
    145     -10.0624      1.00000
    146     -10.0389      1.00000
    147      -9.9833      1.00000
    148      -9.9704      1.00000
    149      -9.9616      1.00000
    150      -9.9407      1.00000
    151      -9.9042      1.00000
    152      -9.8471      1.00000
    153      -9.7793      1.00000
    154      -9.7599      1.00000
    155      -9.7104      1.00000
    156      -9.6434      1.00000
    157      -9.5451      1.00000
    158      -9.5315      1.00000
    159      -9.5101      1.00000
    160      -9.4908      1.00000
    161      -9.4283      1.00000
    162      -9.4031      1.00000
    163      -9.3973      1.00000
    164      -9.3467      1.00000
    165      -9.3442      1.00000
    166      -9.3313      1.00000
    167      -9.3146      1.00000
    168      -9.2900      1.00000
    169      -9.2337      1.00000
    170      -9.1799      1.00000
    171      -9.1691      1.00000
    172      -9.1182      1.00000
    173      -9.1099      1.00000
    174      -9.0757      1.00000
    175      -9.0449      1.00000
    176      -9.0307      1.00000
    177      -9.0159      1.00000
    178      -8.9829      1.00000
    179      -8.9046      1.00000
    180      -8.7383      1.00000
    181      -8.6492      1.00000
    182      -8.6235      1.00000
    183      -8.5937      1.00000
    184      -8.5336      1.00000
    185      -8.4361      1.00000
    186      -8.2954      1.00000
    187      -8.2611      1.00000
    188      -8.1225      1.00000
    189      -7.5644      1.00000
    190      -7.5027      1.00000
    191      -7.4530      1.00000
    192       0.0014      1.00000
    193       0.1832      1.00000
    194       0.2095      1.00000
    195       0.2292      1.00000
    196       0.2776      1.00000
    197       0.2927      1.00000
    198       0.5478      1.00000
    199       0.7785      1.00000
    200       0.9013      1.00000
    201       0.9948      1.00000
    202       1.0602      1.00000
    203       1.1006      1.00000
    204       1.1308      1.00000
    205       1.1495      1.00000
    206       1.1654      1.00000
    207       1.1843      1.00000
    208       1.2176      1.00000
    209       1.2352      1.00000
    210       1.2426      1.00000
    211       1.2542      1.00000
    212       1.2590      1.00000
    213       1.2734      1.00000
    214       1.3109      1.00000
    215       1.3158      1.00000
    216       1.3271      1.00000
    217       1.3492      1.00000
    218       1.3545      1.00000
    219       1.3781      1.00000
    220       1.3949      1.00000
    221       1.4000      1.00000
    222       1.4195      1.00000
    223       1.4396      1.00000
    224       1.4534      1.00000
    225       1.4679      1.00000
    226       1.4865      1.00000
    227       1.5068      1.00000
    228       1.5455      1.00000
    229       1.5545      1.00000
    230       1.5742      1.00000
    231       1.5782      1.00000
    232       1.5918      1.00000
    233       1.6128      1.00000
    234       1.6235      1.00000
    235       1.6515      1.00000
    236       1.6745      1.00000
    237       1.6815      1.00000
    238       1.6919      1.00000
    239       1.7084      1.00000
    240       1.7509      1.00000
    241       1.7613      1.00000
    242       1.7817      1.00000
    243       1.8048      1.00000
    244       1.8124      1.00000
    245       1.8438      1.00000
    246       1.8545      1.00000
    247       1.8625      1.00000
    248       1.8791      1.00000
    249       1.9096      1.00000
    250       1.9314      1.00000
    251       1.9459      1.00000
    252       1.9705      1.00000
    253       1.9909      1.00000
    254       2.0134      1.00000
    255       2.0356      1.00000
    256       2.0442      1.00000
    257       2.0762      1.00000
    258       2.0968      1.00000
    259       2.1238      1.00000
    260       2.1548      1.00000
    261       2.1688      1.00000
    262       2.2045      1.00000
    263       2.2228      1.00000
    264       2.2522      1.00000
    265       2.2933      1.00000
    266       2.3647      1.00000
    267       2.4150      1.00000
    268       2.4678      1.00000
    269       2.4994      1.00000
    270       2.5131      1.00000
    271       2.5675      1.00000
    272       2.5810      1.00000
    273       2.6134      1.00000
    274       2.6371      1.00000
    275       2.6754      1.00000
    276       2.6826      1.00000
    277       2.7044      1.00000
    278       2.7759      1.00000
    279       2.8139      1.00000
    280       2.8359      1.00000
    281       2.8545      1.00000
    282       2.9120      1.00000
    283       2.9312      1.00000
    284       2.9732      1.00000
    285       2.9964      1.00000
    286       3.0119      1.00000
    287       3.0190      1.00000
    288       3.0411      1.00000
    289       3.0588      1.00000
    290       3.0781      1.00000
    291       3.0859      1.00000
    292       3.0983      1.00000
    293       3.1242      1.00000
    294       3.1438      1.00000
    295       3.1683      1.00000
    296       3.1806      1.00000
    297       3.1861      1.00000
    298       3.2171      1.00000
    299       3.2262      1.00000
    300       3.2520      1.00000
    301       3.2657      1.00000
    302       3.2909      1.00000
    303       3.3041      1.00000
    304       3.3136      1.00000
    305       3.3395      1.00000
    306       3.3549      1.00000
    307       3.3650      1.00000
    308       3.3772      1.00000
    309       3.3914      1.00000
    310       3.4031      1.00000
    311       3.4098      1.00000
    312       3.4341      1.00000
    313       3.4443      1.00000
    314       3.4551      1.00000
    315       3.4796      1.00000
    316       3.5000      1.00000
    317       3.5149      1.00000
    318       3.5434      1.00000
    319       3.5509      1.00000
    320       3.5645      1.00000
    321       3.5797      1.00000
    322       3.5911      1.00000
    323       3.6165      1.00000
    324       3.6372      1.00000
    325       3.6524      1.00000
    326       3.6607      1.00000
    327       3.6914      1.00000
    328       3.6975      1.00000
    329       3.7155      1.00000
    330       3.7297      1.00000
    331       3.7475      1.00000
    332       3.7579      1.00000
    333       3.7838      1.00000
    334       3.8219      1.00000
    335       3.8338      1.00000
    336       3.8482      1.00000
    337       3.8545      1.00000
    338       3.8788      1.00000
    339       3.8955      1.00000
    340       3.9036      1.00000
    341       3.9244      1.00000
    342       3.9397      1.00000
    343       3.9650      1.00000
    344       3.9793      1.00000
    345       4.0017      1.00000
    346       4.0111      1.00000
    347       4.0366      1.00000
    348       4.0496      1.00000
    349       4.0566      1.00000
    350       4.0815      1.00000
    351       4.1125      1.00000
    352       4.1184      1.00000
    353       4.1403      1.00000
    354       4.1849      1.00000
    355       4.2110      1.00000
    356       4.2475      1.00000
    357       4.3208      1.00000
    358       4.3450      1.00000
    359       4.3655      1.00000
    360       4.3935      1.00000
    361       4.4174      1.00000
    362       4.4361      1.00000
    363       4.4739      1.00000
    364       4.5229      1.00000
    365       4.5327      1.00000
    366       4.5660      1.00000
    367       4.5925      1.00000
    368       4.6020      1.00000
    369       4.6352      1.00000
    370       4.6430      1.00000
    371       4.6620      1.00000
    372       4.7187      1.00000
    373       4.7678      1.00000
    374       4.7795      1.00000
    375       4.8198      1.00000
    376       4.8460      1.00000
    377       4.8748      1.00000
    378       4.8855      1.00000
    379       4.8973      1.00000
    380       4.9195      1.00000
    381       7.9766      0.95317
    382       8.0951      0.04683
    383       8.2461      0.00000
    384       8.2876      0.00000
    385       8.3552      0.00000
    386       8.4099      0.00000
    387       8.4800      0.00000
    388       8.5356      0.00000
    389       8.5617      0.00000
    390       8.6394      0.00000
    391       8.6512      0.00000
    392       8.6910      0.00000
    393       8.7015      0.00000
    394       8.7152      0.00000
    395       8.7348      0.00000
    396       8.7548      0.00000
    397       8.7742      0.00000
    398       8.7786      0.00000
    399       8.7891      0.00000
    400       8.7971      0.00000
    401       8.8044      0.00000
    402       8.8205      0.00000
    403       8.8242      0.00000
    404       8.8389      0.00000
    405       8.8478      0.00000
    406       8.8550      0.00000
    407       8.8650      0.00000
    408       8.8758      0.00000
    409       8.8845      0.00000
    410       8.8898      0.00000
    411       8.8958      0.00000
    412       8.8999      0.00000
    413       8.9071      0.00000
    414       8.9168      0.00000
    415       8.9228      0.00000
    416       8.9284      0.00000
    417       8.9383      0.00000
    418       8.9495      0.00000
    419       8.9577      0.00000
    420       8.9599      0.00000
    421       8.9708      0.00000
    422       8.9871      0.00000
    423       8.9891      0.00000
    424       8.9918      0.00000
    425       9.0016      0.00000
    426       9.0080      0.00000
    427       9.0106      0.00000
    428       9.0149      0.00000
    429       9.0226      0.00000
    430       9.0315      0.00000
    431       9.0332      0.00000
    432       9.0471      0.00000
    433       9.0515      0.00000
    434       9.0587      0.00000
    435       9.0626      0.00000
    436       9.0742      0.00000
    437       9.0772      0.00000
    438       9.0844      0.00000
    439       9.0872      0.00000
    440       9.0964      0.00000
    441       9.1139      0.00000
    442       9.1223      0.00000
    443       9.1296      0.00000
    444       9.1370      0.00000
    445       9.1395      0.00000
    446       9.1502      0.00000
    447       9.1586      0.00000
    448       9.1652      0.00000
    449       9.1660      0.00000
    450       9.1778      0.00000
    451       9.1873      0.00000
    452       9.1994      0.00000
    453       9.2136      0.00000
    454       9.2271      0.00000
    455       9.2426      0.00000
    456       9.2523      0.00000
    457       9.2645      0.00000
    458       9.2897      0.00000
    459       9.3038      0.00000
    460       9.3116      0.00000
    461       9.3620      0.00000
    462       9.3767      0.00000
    463       9.4616      0.00000
    464       9.5077      0.00000
 Fermi energy:         8.0846623269

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.4225      1.00000
      2     -30.9288      1.00000
      3     -30.5825      1.00000
      4     -30.4783      1.00000
      5     -30.4418      1.00000
      6     -30.3981      1.00000
      7     -30.3617      1.00000
      8     -30.3337      1.00000
      9     -30.3038      1.00000
     10     -30.2626      1.00000
     11     -30.2535      1.00000
     12     -30.2443      1.00000
     13     -30.2182      1.00000
     14     -30.2011      1.00000
     15     -30.1867      1.00000
     16     -30.1766      1.00000
     17     -30.1721      1.00000
     18     -30.1558      1.00000
     19     -30.1395      1.00000
     20     -30.1260      1.00000
     21     -30.1113      1.00000
     22     -30.0935      1.00000
     23     -30.0849      1.00000
     24     -30.0611      1.00000
     25     -30.0344      1.00000
     26     -30.0166      1.00000
     27     -29.9891      1.00000
     28     -29.9081      1.00000
     29     -29.8549      1.00000
     30     -29.7585      1.00000
     31     -28.6332      1.00000
     32     -27.5191      1.00000
     33     -17.1947      1.00000
     34     -16.6212      1.00000
     35     -16.2037      1.00000
     36     -16.1296      1.00000
     37     -16.0267      1.00000
     38     -15.9335      1.00000
     39     -15.8100      1.00000
     40     -15.7550      1.00000
     41     -15.7324      1.00000
     42     -15.6770      1.00000
     43     -15.5865      1.00000
     44     -15.4661      1.00000
     45     -15.4608      1.00000
     46     -15.4266      1.00000
     47     -15.3834      1.00000
     48     -15.3737      1.00000
     49     -15.3441      1.00000
     50     -15.2937      1.00000
     51     -15.2798      1.00000
     52     -15.2481      1.00000
     53     -15.2448      1.00000
     54     -15.2165      1.00000
     55     -15.1899      1.00000
     56     -15.1733      1.00000
     57     -15.1407      1.00000
     58     -15.1394      1.00000
     59     -15.1120      1.00000
     60     -15.0961      1.00000
     61     -15.0612      1.00000
     62     -15.0388      1.00000
     63     -15.0138      1.00000
     64     -14.9813      1.00000
     65     -14.9336      1.00000
     66     -14.9033      1.00000
     67     -14.8598      1.00000
     68     -14.8277      1.00000
     69     -14.8000      1.00000
     70     -14.6572      1.00000
     71     -14.5644      1.00000
     72     -14.5146      1.00000
     73     -14.4724      1.00000
     74     -14.4545      1.00000
     75     -14.3715      1.00000
     76     -14.3490      1.00000
     77     -14.3003      1.00000
     78     -14.2586      1.00000
     79     -14.2148      1.00000
     80     -14.1511      1.00000
     81     -14.1145      1.00000
     82     -13.5620      1.00000
     83     -13.3318      1.00000
     84     -13.2987      1.00000
     85     -13.2360      1.00000
     86     -13.2155      1.00000
     87     -13.2001      1.00000
     88     -13.1210      1.00000
     89     -13.0703      1.00000
     90     -13.0059      1.00000
     91     -12.9252      1.00000
     92     -12.8722      1.00000
     93     -12.8141      1.00000
     94     -12.7441      1.00000
     95     -12.5231      1.00000
     96     -12.2547      1.00000
     97     -12.1968      1.00000
     98     -12.0938      1.00000
     99     -12.0702      1.00000
    100     -12.0011      1.00000
    101     -11.9667      1.00000
    102     -11.9639      1.00000
    103     -11.9451      1.00000
    104     -11.9092      1.00000
    105     -11.8907      1.00000
    106     -11.8630      1.00000
    107     -11.8272      1.00000
    108     -11.8033      1.00000
    109     -11.7528      1.00000
    110     -11.7089      1.00000
    111     -11.6964      1.00000
    112     -11.6721      1.00000
    113     -11.6480      1.00000
    114     -11.6361      1.00000
    115     -11.6163      1.00000
    116     -11.6141      1.00000
    117     -11.5864      1.00000
    118     -11.5841      1.00000
    119     -11.5727      1.00000
    120     -11.5454      1.00000
    121     -11.5370      1.00000
    122     -11.5274      1.00000
    123     -11.5231      1.00000
    124     -11.5057      1.00000
    125     -11.4903      1.00000
    126     -11.4700      1.00000
    127     -11.4546      1.00000
    128     -11.4478      1.00000
    129     -11.4340      1.00000
    130     -11.4246      1.00000
    131     -11.3944      1.00000
    132     -11.3779      1.00000
    133     -11.3400      1.00000
    134     -11.2893      1.00000
    135     -11.2546      1.00000
    136     -11.2392      1.00000
    137     -11.1780      1.00000
    138     -11.0298      1.00000
    139     -10.9942      1.00000
    140     -10.8464      1.00000
    141     -10.8010      1.00000
    142     -10.6400      1.00000
    143     -10.5057      1.00000
    144     -10.0801      1.00000
    145     -10.0635      1.00000
    146     -10.0367      1.00000
    147      -9.9809      1.00000
    148      -9.9728      1.00000
    149      -9.9631      1.00000
    150      -9.9392      1.00000
    151      -9.9048      1.00000
    152      -9.8467      1.00000
    153      -9.7802      1.00000
    154      -9.7612      1.00000
    155      -9.7102      1.00000
    156      -9.6442      1.00000
    157      -9.5448      1.00000
    158      -9.5313      1.00000
    159      -9.5113      1.00000
    160      -9.4910      1.00000
    161      -9.4275      1.00000
    162      -9.4052      1.00000
    163      -9.3971      1.00000
    164      -9.3460      1.00000
    165      -9.3436      1.00000
    166      -9.3309      1.00000
    167      -9.3142      1.00000
    168      -9.2900      1.00000
    169      -9.2324      1.00000
    170      -9.1793      1.00000
    171      -9.1680      1.00000
    172      -9.1175      1.00000
    173      -9.1051      1.00000
    174      -9.0768      1.00000
    175      -9.0447      1.00000
    176      -9.0298      1.00000
    177      -9.0163      1.00000
    178      -8.9857      1.00000
    179      -8.9024      1.00000
    180      -8.7359      1.00000
    181      -8.6429      1.00000
    182      -8.6205      1.00000
    183      -8.5911      1.00000
    184      -8.5283      1.00000
    185      -8.4327      1.00000
    186      -8.2928      1.00000
    187      -8.2606      1.00000
    188      -8.1187      1.00000
    189      -7.5617      1.00000
    190      -7.4983      1.00000
    191      -7.4512      1.00000
    192       0.0021      1.00000
    193       0.1828      1.00000
    194       0.2093      1.00000
    195       0.2299      1.00000
    196       0.2785      1.00000
    197       0.2927      1.00000
    198       0.5480      1.00000
    199       0.7786      1.00000
    200       0.9018      1.00000
    201       0.9925      1.00000
    202       1.0601      1.00000
    203       1.1015      1.00000
    204       1.1305      1.00000
    205       1.1501      1.00000
    206       1.1653      1.00000
    207       1.1843      1.00000
    208       1.2166      1.00000
    209       1.2356      1.00000
    210       1.2428      1.00000
    211       1.2541      1.00000
    212       1.2594      1.00000
    213       1.2734      1.00000
    214       1.3107      1.00000
    215       1.3165      1.00000
    216       1.3274      1.00000
    217       1.3504      1.00000
    218       1.3555      1.00000
    219       1.3783      1.00000
    220       1.3949      1.00000
    221       1.4002      1.00000
    222       1.4200      1.00000
    223       1.4401      1.00000
    224       1.4548      1.00000
    225       1.4685      1.00000
    226       1.4868      1.00000
    227       1.5073      1.00000
    228       1.5454      1.00000
    229       1.5548      1.00000
    230       1.5743      1.00000
    231       1.5781      1.00000
    232       1.5926      1.00000
    233       1.6137      1.00000
    234       1.6246      1.00000
    235       1.6516      1.00000
    236       1.6752      1.00000
    237       1.6820      1.00000
    238       1.6916      1.00000
    239       1.7092      1.00000
    240       1.7512      1.00000
    241       1.7622      1.00000
    242       1.7817      1.00000
    243       1.8053      1.00000
    244       1.8123      1.00000
    245       1.8441      1.00000
    246       1.8549      1.00000
    247       1.8634      1.00000
    248       1.8794      1.00000
    249       1.9100      1.00000
    250       1.9318      1.00000
    251       1.9469      1.00000
    252       1.9704      1.00000
    253       1.9919      1.00000
    254       2.0145      1.00000
    255       2.0355      1.00000
    256       2.0445      1.00000
    257       2.0775      1.00000
    258       2.0976      1.00000
    259       2.1244      1.00000
    260       2.1557      1.00000
    261       2.1686      1.00000
    262       2.2047      1.00000
    263       2.2222      1.00000
    264       2.2528      1.00000
    265       2.2947      1.00000
    266       2.3663      1.00000
    267       2.4173      1.00000
    268       2.4685      1.00000
    269       2.4997      1.00000
    270       2.5142      1.00000
    271       2.5674      1.00000
    272       2.5822      1.00000
    273       2.6139      1.00000
    274       2.6374      1.00000
    275       2.6752      1.00000
    276       2.6836      1.00000
    277       2.7038      1.00000
    278       2.7761      1.00000
    279       2.8141      1.00000
    280       2.8357      1.00000
    281       2.8542      1.00000
    282       2.9126      1.00000
    283       2.9308      1.00000
    284       2.9736      1.00000
    285       2.9964      1.00000
    286       3.0125      1.00000
    287       3.0204      1.00000
    288       3.0412      1.00000
    289       3.0596      1.00000
    290       3.0790      1.00000
    291       3.0858      1.00000
    292       3.0994      1.00000
    293       3.1248      1.00000
    294       3.1443      1.00000
    295       3.1684      1.00000
    296       3.1795      1.00000
    297       3.1864      1.00000
    298       3.2174      1.00000
    299       3.2261      1.00000
    300       3.2522      1.00000
    301       3.2663      1.00000
    302       3.2915      1.00000
    303       3.3044      1.00000
    304       3.3150      1.00000
    305       3.3401      1.00000
    306       3.3548      1.00000
    307       3.3660      1.00000
    308       3.3769      1.00000
    309       3.3920      1.00000
    310       3.4027      1.00000
    311       3.4102      1.00000
    312       3.4340      1.00000
    313       3.4446      1.00000
    314       3.4565      1.00000
    315       3.4792      1.00000
    316       3.5009      1.00000
    317       3.5163      1.00000
    318       3.5439      1.00000
    319       3.5514      1.00000
    320       3.5646      1.00000
    321       3.5805      1.00000
    322       3.5910      1.00000
    323       3.6176      1.00000
    324       3.6370      1.00000
    325       3.6522      1.00000
    326       3.6610      1.00000
    327       3.6914      1.00000
    328       3.6973      1.00000
    329       3.7166      1.00000
    330       3.7303      1.00000
    331       3.7474      1.00000
    332       3.7590      1.00000
    333       3.7842      1.00000
    334       3.8223      1.00000
    335       3.8341      1.00000
    336       3.8491      1.00000
    337       3.8540      1.00000
    338       3.8800      1.00000
    339       3.8959      1.00000
    340       3.9026      1.00000
    341       3.9238      1.00000
    342       3.9389      1.00000
    343       3.9656      1.00000
    344       3.9797      1.00000
    345       4.0022      1.00000
    346       4.0117      1.00000
    347       4.0379      1.00000
    348       4.0521      1.00000
    349       4.0572      1.00000
    350       4.0809      1.00000
    351       4.1142      1.00000
    352       4.1193      1.00000
    353       4.1405      1.00000
    354       4.1849      1.00000
    355       4.2109      1.00000
    356       4.2482      1.00000
    357       4.3223      1.00000
    358       4.3454      1.00000
    359       4.3656      1.00000
    360       4.3920      1.00000
    361       4.4175      1.00000
    362       4.4337      1.00000
    363       4.4753      1.00000
    364       4.5230      1.00000
    365       4.5347      1.00000
    366       4.5667      1.00000
    367       4.5928      1.00000
    368       4.6016      1.00000
    369       4.6354      1.00000
    370       4.6440      1.00000
    371       4.6637      1.00000
    372       4.7194      1.00000
    373       4.7673      1.00000
    374       4.7803      1.00000
    375       4.8199      1.00000
    376       4.8460      1.00000
    377       4.8754      1.00000
    378       4.8860      1.00000
    379       4.8981      1.00000
    380       4.9209      1.00000
    381       8.0438      0.87589
    382       8.1255      0.12409
    383       8.2301      0.00002
    384       8.2955      0.00000
    385       8.3198      0.00000
    386       8.3960      0.00000
    387       8.4252      0.00000
    388       8.5386      0.00000
    389       8.5726      0.00000
    390       8.6297      0.00000
    391       8.6436      0.00000
    392       8.6590      0.00000
    393       8.6837      0.00000
    394       8.7051      0.00000
    395       8.7143      0.00000
    396       8.7191      0.00000
    397       8.7344      0.00000
    398       8.7480      0.00000
    399       8.7708      0.00000
    400       8.7880      0.00000
    401       8.8032      0.00000
    402       8.8081      0.00000
    403       8.8115      0.00000
    404       8.8204      0.00000
    405       8.8278      0.00000
    406       8.8402      0.00000
    407       8.8516      0.00000
    408       8.8595      0.00000
    409       8.8695      0.00000
    410       8.8711      0.00000
    411       8.8944      0.00000
    412       8.8979      0.00000
    413       8.9025      0.00000
    414       8.9133      0.00000
    415       8.9221      0.00000
    416       8.9355      0.00000
    417       8.9407      0.00000
    418       8.9521      0.00000
    419       8.9621      0.00000
    420       8.9667      0.00000
    421       8.9765      0.00000
    422       8.9816      0.00000
    423       8.9838      0.00000
    424       8.9945      0.00000
    425       8.9999      0.00000
    426       9.0024      0.00000
    427       9.0089      0.00000
    428       9.0121      0.00000
    429       9.0221      0.00000
    430       9.0275      0.00000
    431       9.0452      0.00000
    432       9.0465      0.00000
    433       9.0473      0.00000
    434       9.0621      0.00000
    435       9.0733      0.00000
    436       9.0789      0.00000
    437       9.0910      0.00000
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    450       9.1989      0.00000
    451       9.2028      0.00000
    452       9.2144      0.00000
    453       9.2281      0.00000
    454       9.2380      0.00000
    455       9.2504      0.00000
    456       9.2655      0.00000
    457       9.2804      0.00000
    458       9.2996      0.00000
    459       9.3389      0.00000
    460       9.3644      0.00000
    461       9.3977      0.00000
    462       9.4272      0.00000
    463       9.4609      0.00000
    464       9.5175      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.694 -16.267   0.024   0.026   0.024  -0.018  -0.019  -0.015
-16.267   8.026  -0.011  -0.012  -0.012   0.009   0.010   0.009
  0.024  -0.011  10.524  -0.002   0.001  -5.293   0.003   0.000
  0.026  -0.012  -0.002  10.522   0.007   0.003  -5.291  -0.007
  0.024  -0.012   0.001   0.007  10.522   0.000  -0.007  -5.293
 -0.018   0.009  -5.293   0.003   0.000  14.047  -0.003  -0.000
 -0.019   0.010   0.003  -5.291  -0.007  -0.003  14.045   0.006
 -0.015   0.009   0.000  -0.007  -5.293  -0.000   0.006  14.048
  0.000  -0.000   0.007  -0.000   0.006  -0.003  -0.000  -0.004
 -0.001   0.000   0.007   0.006  -0.000  -0.004  -0.004  -0.000
 -0.000   0.000  -0.004   0.009  -0.004   0.003  -0.006   0.002
  0.004  -0.002  -0.000   0.007   0.006  -0.000  -0.003  -0.004
 -0.000   0.000  -0.007  -0.000   0.007   0.005  -0.000  -0.003
 -0.001   0.001  -0.014  -0.000  -0.012   0.007   0.000   0.008
  0.002  -0.001  -0.014  -0.013  -0.000   0.009   0.008   0.000
  0.001  -0.000   0.008  -0.018   0.007  -0.005   0.011  -0.004
 -0.009   0.003  -0.000  -0.014  -0.013   0.000   0.007   0.009
  0.001  -0.000   0.014   0.000  -0.013  -0.009   0.000   0.007
  0.004  -0.002   0.012   0.000  -0.003  -0.003   0.000   0.001
 -0.002   0.001   0.000  -0.001  -0.002   0.002   0.001   0.001
  0.002  -0.001   0.008  -0.003   0.001  -0.002   0.000  -0.000
 -0.005   0.003   0.002  -0.016  -0.000  -0.001   0.004  -0.001
  0.001  -0.000   0.001  -0.002   0.008  -0.000   0.003  -0.002
  0.001  -0.000   0.003   0.001  -0.001  -0.000  -0.000   0.002
 -0.002   0.001   0.000  -0.001  -0.011  -0.001   0.000   0.002
  0.004  -0.002   0.012   0.000  -0.002  -0.003   0.000   0.001
 -0.002   0.001   0.000  -0.001  -0.002   0.002   0.001   0.001
  0.002  -0.001   0.008  -0.002   0.001  -0.002   0.000  -0.000
 -0.005   0.002   0.002  -0.015  -0.000  -0.001   0.004  -0.001
  0.001  -0.000   0.001  -0.002   0.008  -0.000   0.003  -0.002
  0.001  -0.000   0.003   0.001  -0.001  -0.000  -0.000   0.002
 -0.002   0.001   0.000  -0.001  -0.010  -0.001   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.695 -16.268   0.024   0.026   0.024  -0.018  -0.019  -0.015
-16.268   8.027  -0.011  -0.012  -0.012   0.009   0.010   0.009
  0.024  -0.011  10.524  -0.001   0.001  -5.293   0.003   0.000
  0.026  -0.012  -0.001  10.523   0.007   0.003  -5.292  -0.006
  0.024  -0.012   0.001   0.007  10.523   0.000  -0.006  -5.294
 -0.018   0.009  -5.293   0.003   0.000  14.048  -0.002  -0.000
 -0.019   0.010   0.003  -5.292  -0.006  -0.002  14.046   0.006
 -0.015   0.009   0.000  -0.006  -5.294  -0.000   0.006  14.048
  0.000  -0.000   0.007   0.000   0.006  -0.003  -0.000  -0.004
 -0.001   0.000   0.007   0.006   0.000  -0.004  -0.004  -0.000
 -0.000  -0.000  -0.004   0.009  -0.004   0.003  -0.006   0.002
  0.004  -0.002   0.000   0.007   0.006  -0.000  -0.003  -0.004
 -0.000   0.000  -0.007  -0.000   0.007   0.005  -0.000  -0.003
 -0.000   0.000  -0.014  -0.000  -0.012   0.007   0.000   0.008
  0.002  -0.000  -0.014  -0.013  -0.000   0.009   0.008   0.000
  0.001   0.000   0.008  -0.018   0.007  -0.005   0.011  -0.004
 -0.009   0.003  -0.000  -0.014  -0.013   0.000   0.007   0.009
 -0.000  -0.000   0.014   0.000  -0.013  -0.009   0.000   0.007
  0.004  -0.002   0.012   0.000  -0.002  -0.003   0.000   0.001
 -0.002   0.001   0.001  -0.001  -0.002   0.001   0.001   0.001
  0.002  -0.001   0.008  -0.003   0.001  -0.002   0.001  -0.000
 -0.005   0.003   0.002  -0.016  -0.001  -0.000   0.004  -0.001
  0.001  -0.000   0.001  -0.002   0.008  -0.000   0.003  -0.002
  0.001  -0.000   0.003   0.001  -0.002  -0.000  -0.000   0.002
 -0.002   0.001   0.000  -0.001  -0.011  -0.001   0.001   0.003
  0.004  -0.002   0.012   0.000  -0.002  -0.003   0.000   0.001
 -0.002   0.001   0.001  -0.001  -0.002   0.001   0.001   0.001
  0.002  -0.001   0.007  -0.003   0.001  -0.002   0.001  -0.000
 -0.005   0.002   0.002  -0.015  -0.001  -0.000   0.004  -0.001
  0.001  -0.000   0.001  -0.002   0.007  -0.000   0.003  -0.002
  0.001  -0.000   0.003   0.001  -0.002  -0.000  -0.000   0.002
 -0.002   0.001   0.000  -0.001  -0.011  -0.001   0.001   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.308   0.002   0.002   0.002   0.000  -0.000   0.001   0.000   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.308   0.961   0.025   0.022   0.023  -0.010  -0.010  -0.007   0.012  -0.021  -0.009   0.054   0.000   0.003  -0.003  -0.002
  0.002   0.025   2.060  -0.001   0.000  -0.082   0.001  -0.000   0.014   0.020   0.006  -0.007   0.006  -0.000   0.001   0.001
  0.002   0.022  -0.001   2.059   0.001   0.001  -0.082  -0.001  -0.006   0.021  -0.013   0.008  -0.001  -0.000   0.001  -0.001
  0.002   0.023   0.000   0.001   2.061  -0.000  -0.001  -0.083   0.016  -0.006  -0.008   0.018   0.006   0.001  -0.000  -0.000
  0.000  -0.010  -0.082   0.001  -0.000   0.019  -0.000   0.000  -0.007  -0.012  -0.001   0.004  -0.001  -0.001  -0.002  -0.000
 -0.000  -0.010   0.001  -0.082  -0.001  -0.000   0.019   0.001   0.003  -0.012   0.004  -0.004   0.000   0.001  -0.002   0.001
  0.001  -0.007  -0.000  -0.001  -0.083   0.000   0.001   0.019  -0.011   0.003   0.003  -0.012  -0.001  -0.002   0.001   0.000
  0.000   0.012   0.014  -0.006   0.016  -0.007   0.003  -0.011   0.810   0.055   0.007  -0.006  -0.022   0.162   0.011   0.001
  0.001  -0.021   0.020   0.021  -0.006  -0.012  -0.012   0.003   0.055   0.799   0.003   0.017   0.010   0.011   0.160   0.000
  0.001  -0.009   0.006  -0.013  -0.008  -0.001   0.004   0.003   0.007   0.003   0.283  -0.015   0.001   0.001   0.000   0.052
 -0.000   0.054  -0.007   0.008   0.018   0.004  -0.004  -0.012  -0.006   0.017  -0.015   0.800   0.006  -0.000   0.004  -0.003
 -0.000   0.000   0.006  -0.001   0.006  -0.001   0.000  -0.001  -0.022   0.010   0.001   0.006   0.285  -0.005   0.002   0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.001   0.001  -0.002   0.162   0.011   0.001  -0.000  -0.005   0.035   0.003   0.000
 -0.000  -0.003   0.001   0.001  -0.000  -0.002  -0.002   0.001   0.011   0.160   0.000   0.004   0.002   0.003   0.034   0.000
 -0.000  -0.002   0.001  -0.001  -0.000  -0.000   0.001   0.000   0.001   0.000   0.052  -0.003   0.000   0.000   0.000   0.009
  0.001   0.010  -0.000  -0.001   0.001   0.001  -0.001  -0.002  -0.000   0.004  -0.003   0.160   0.002   0.000   0.001  -0.001
 -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.005   0.003   0.000   0.002   0.052  -0.001   0.001   0.000
 -0.001   0.203   0.265   0.015  -0.028  -0.175  -0.003   0.011   0.111   0.170  -0.021  -0.023   0.106   0.021   0.035  -0.005
  0.001  -0.126   0.033   0.017  -0.013  -0.043  -0.017   0.002   0.505   0.163   0.038   0.458   0.064   0.111   0.034   0.007
 -0.007   0.180   0.185  -0.029   0.012  -0.126   0.004  -0.008   0.000   0.026   0.122  -0.011  -0.002  -0.002   0.007   0.023
  0.006  -0.320   0.022  -0.337  -0.027  -0.009   0.219   0.030   0.100  -0.178   0.133  -0.103   0.004   0.020  -0.037   0.023
  0.007   0.017   0.011   0.004   0.185  -0.007  -0.006  -0.127   0.141  -0.013   0.035   0.031   0.001   0.029  -0.003   0.006
  0.004  -0.004   0.041   0.012   0.008  -0.012  -0.003  -0.006   0.060   0.027  -0.001  -0.010   0.142   0.012   0.004  -0.000
 -0.003  -0.126  -0.027  -0.014  -0.250   0.019   0.016   0.172  -0.114   0.104   0.057  -0.186   0.051  -0.025   0.021   0.010
  0.002  -0.222  -0.333  -0.014   0.035   0.198   0.003  -0.014  -0.124  -0.189   0.020   0.026  -0.117  -0.023  -0.039   0.005
 -0.002   0.138  -0.049  -0.020   0.016   0.049   0.018  -0.003  -0.547  -0.181  -0.042  -0.493  -0.073  -0.119  -0.037  -0.008
  0.008  -0.197  -0.234   0.033  -0.015   0.143  -0.005   0.009  -0.006  -0.027  -0.134   0.012  -0.001   0.002  -0.007  -0.026
 -0.007   0.353  -0.029   0.423   0.040   0.011  -0.248  -0.035  -0.110   0.197  -0.151   0.119  -0.005  -0.022   0.040  -0.026
 -0.007  -0.025  -0.014  -0.006  -0.235   0.008   0.007   0.145  -0.156   0.015  -0.039  -0.035  -0.001  -0.032   0.003  -0.007
 -0.004   0.004  -0.046  -0.013  -0.010   0.013   0.003   0.007  -0.066  -0.031   0.000   0.011  -0.155  -0.013  -0.005   0.000
  0.003   0.146   0.032   0.021   0.317  -0.021  -0.018  -0.195   0.124  -0.114  -0.063   0.207  -0.056   0.027  -0.023  -0.011
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.001   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.002  -0.001  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000
 -0.000   0.003   0.001  -0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.001  -0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001  -0.001  -0.002  -0.000  -0.000  -0.000  -0.000
  0.000  -0.002   0.001  -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.000  -0.003  -0.001  -0.000   0.000  -0.000
 -0.000   0.002   0.002   0.000  -0.001  -0.000   0.000  -0.000  -0.002  -0.000  -0.001  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000   0.001  -0.002   0.001   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.001   0.001  -0.000   0.000  -0.000
  0.000  -0.003  -0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.001   0.000  -0.001  -0.000   0.000   0.000  -0.000
  0.000  -0.001   0.001   0.001  -0.001   0.000   0.000   0.000   0.001   0.001   0.001   0.001   0.000   0.000   0.000   0.000
  0.000   0.002  -0.001   0.001  -0.001   0.000  -0.000   0.000   0.001   0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.003   0.001   0.000  -0.000   0.000
  0.000  -0.002  -0.002  -0.000   0.001   0.000  -0.000   0.000   0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -33.47     11.56
 species Ce NT=   1 L=   0     0.990    -0.095
 species Ce NT=   1 L=   1     0.969    -0.000
 species Ce NT=   1 L=   2     0.726    -0.774
 species Ce NT=   1 L=   3     0.979     0.982
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.035   5.850   0.983   0.788   9.656
    2        2.031   5.843   0.970   0.799   9.643
    3        2.037   5.852   0.998   0.814   9.701
    4        2.033   5.847   0.954   0.777   9.611
    5        2.029   5.844   0.934   0.768   9.575
    6        2.028   5.842   0.928   0.748   9.546
    7        2.036   5.850   0.943   0.726   9.556
    8        2.031   5.842   0.957   0.791   9.620
    9        2.081   5.817   0.983   1.913  10.795
   10        2.029   5.841   0.933   0.787   9.590
   11        2.031   5.845   0.930   0.753   9.559
   12        2.038   5.850   1.003   0.815   9.707
   13        2.036   5.849   0.956   0.754   9.596
   14        2.046   5.843   0.935   0.760   9.584
   15        2.035   5.842   0.959   0.763   9.599
   16        2.032   5.842   0.959   0.782   9.615
   17        2.090   5.779   1.557   1.128  10.555
   18        2.031   5.846   0.948   0.784   9.609
   19        2.034   5.851   0.981   0.810   9.676
   20        2.052   5.820   0.988   1.448  10.308
   21        2.049   5.828   1.052   0.803   9.732
   22        2.037   5.849   0.953   0.741   9.580
   23        2.034   5.851   0.981   0.801   9.667
   24        2.033   5.845   0.931   0.759   9.568
   25        2.036   5.850   0.966   0.763   9.615
   26        2.036   5.848   0.984   0.797   9.665
   27        2.036   5.842   0.945   0.782   9.605
   28        2.081   5.819   0.766   0.407   9.073
   29        2.036   5.850   0.982   0.802   9.669
   30        2.036   5.843   0.941   0.760   9.580
   31        2.064   5.856   0.887   0.631   9.438
   32        2.034   5.842   0.928   0.782   9.586
   33        1.574   3.477   0.000   0.000   5.051
   34        1.597   3.577   0.000   0.000   5.174
   35        1.577   3.488   0.000   0.000   5.065
   36        1.580   3.523   0.000   0.000   5.103
   37        1.579   3.515   0.000   0.000   5.094
   38        1.576   3.472   0.000   0.000   5.048
   39        1.581   3.524   0.000   0.000   5.105
   40        1.579   3.520   0.000   0.000   5.099
   41        1.579   3.532   0.000   0.000   5.111
   42        1.579   3.527   0.000   0.000   5.107
   43        1.575   3.506   0.000   0.000   5.081
   44        1.577   3.502   0.000   0.000   5.079
   45        1.580   3.534   0.000   0.000   5.115
   46        1.578   3.476   0.000   0.000   5.054
   47        1.584   3.572   0.000   0.000   5.156
   48        1.582   3.559   0.000   0.000   5.141
   49        1.580   3.520   0.000   0.000   5.101
   50        1.575   3.500   0.000   0.000   5.075
   51        1.581   3.551   0.000   0.000   5.131
   52        1.581   3.526   0.000   0.000   5.107
   53        1.576   3.499   0.000   0.000   5.075
   54        1.576   3.465   0.000   0.000   5.041
   55        1.577   3.507   0.000   0.000   5.084
   56        1.577   3.507   0.000   0.000   5.085
   57        1.580   3.501   0.000   0.000   5.081
   58        1.581   3.557   0.000   0.000   5.138
   59        1.577   3.516   0.000   0.000   5.093
   60        1.575   3.489   0.000   0.000   5.064
   61        1.579   3.520   0.000   0.000   5.099
   62        1.578   3.512   0.000   0.000   5.090
   63        1.576   3.436   0.000   0.000   5.012
   64        1.579   3.478   0.000   0.000   5.057
   65        1.580   3.511   0.000   0.000   5.091
   66        1.575   3.490   0.000   0.000   5.065
   67        1.576   3.500   0.000   0.000   5.076
   68        1.579   3.433   0.000   0.000   5.013
   69        1.577   3.511   0.000   0.000   5.087
   70        1.581   3.531   0.000   0.000   5.112
   71        1.572   3.426   0.000   0.000   4.998
   72        1.573   3.402   0.000   0.000   4.975
   73        1.577   3.499   0.000   0.000   5.076
   74        1.581   3.536   0.000   0.000   5.117
   75        1.579   3.513   0.000   0.000   5.093
   76        1.580   3.528   0.000   0.000   5.108
   77        1.601   3.586   0.000   0.000   5.187
   78        1.579   3.514   0.000   0.000   5.092
   79        1.577   3.479   0.000   0.000   5.056
   80        1.588   3.568   0.000   0.000   5.156
   81        1.578   3.511   0.000   0.000   5.089
   82        1.576   3.480   0.000   0.000   5.056
   83        1.574   3.464   0.000   0.000   5.039
   84        1.585   3.586   0.000   0.000   5.171
   85        1.577   3.512   0.000   0.000   5.089
   86        1.578   3.507   0.000   0.000   5.084
   87        1.577   3.504   0.000   0.000   5.081
   88        1.577   3.516   0.000   0.000   5.092
   89        1.580   3.526   0.000   0.000   5.106
   90        1.579   3.520   0.000   0.000   5.099
   91        1.585   3.586   0.000   0.000   5.171
   92        1.578   3.508   0.000   0.000   5.086
   93        1.584   3.548   0.000   0.000   5.132
   94        1.582   3.557   0.000   0.000   5.139
   95        1.576   3.501   0.000   0.000   5.077
--------------------------------------------------
tot        164.797 408.163  31.118  26.533 630.612



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000   0.000  -0.000  -0.003  -0.003
    2       -0.000  -0.000  -0.000  -0.009  -0.009
    3       -0.000   0.000  -0.000  -0.003  -0.003
    4        0.000   0.000  -0.000  -0.004  -0.004
    5        0.000   0.000  -0.000  -0.005  -0.005
    6        0.001  -0.000  -0.000  -0.002  -0.002
    7       -0.000  -0.000  -0.000  -0.004  -0.005
    8       -0.000  -0.000  -0.000  -0.002  -0.002
    9        0.001  -0.001  -0.003  -0.351  -0.354
   10        0.000   0.000  -0.000  -0.004  -0.004
   11        0.000   0.000  -0.000  -0.006  -0.006
   12       -0.000   0.000  -0.000  -0.002  -0.002
   13        0.000   0.000  -0.000  -0.004  -0.004
   14       -0.001   0.001  -0.000  -0.011  -0.011
   15        0.001   0.000  -0.000  -0.002  -0.002
   16       -0.000  -0.000   0.000  -0.001  -0.000
   17       -0.000   0.000   0.000  -0.003  -0.004
   18        0.000  -0.000  -0.000  -0.007  -0.007
   19        0.000  -0.000   0.000   0.001   0.001
   20       -0.003  -0.003   0.009   0.451   0.454
   21        0.001  -0.000  -0.000  -0.003  -0.002
   22        0.000   0.001  -0.000  -0.006  -0.005
   23       -0.000  -0.000  -0.000   0.000  -0.000
   24        0.000   0.000   0.000  -0.008  -0.008
   25        0.000   0.000  -0.000  -0.002  -0.002
   26       -0.000   0.000  -0.000  -0.004  -0.004
   27        0.001   0.001   0.000  -0.014  -0.011
   28       -0.003   0.000   0.002   0.001   0.002
   29       -0.000  -0.000   0.000  -0.001  -0.002
   30        0.001   0.000  -0.000  -0.011  -0.010
   31        0.000  -0.001  -0.001   0.004   0.003
   32        0.001   0.001  -0.000  -0.016  -0.014
   33        0.000   0.000   0.000   0.000   0.000
   34       -0.000  -0.001   0.000   0.000  -0.001
   35        0.000   0.002   0.000   0.000   0.002
   36       -0.000  -0.000   0.000   0.000  -0.000
   37       -0.000   0.000   0.000   0.000   0.000
   38       -0.000   0.001   0.000   0.000   0.001
   39       -0.000   0.000   0.000   0.000   0.000
   40        0.000   0.002   0.000   0.000   0.002
   41       -0.000   0.000   0.000   0.000   0.000
   42       -0.000   0.001   0.000   0.000   0.001
   43        0.000   0.001   0.000   0.000   0.001
   44       -0.000   0.001   0.000   0.000   0.001
   45       -0.000  -0.001   0.000   0.000  -0.001
   46        0.000  -0.000   0.000   0.000  -0.000
   47        0.000  -0.002   0.000   0.000  -0.002
   48        0.000   0.001   0.000   0.000   0.001
   49        0.000   0.000   0.000   0.000   0.000
   50        0.000   0.001   0.000   0.000   0.001
   51        0.000   0.000   0.000   0.000   0.000
   52        0.000   0.001   0.000   0.000   0.001
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000  -0.000   0.000   0.000   0.000
   55        0.000   0.001   0.000   0.000   0.001
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000   0.001   0.000   0.000   0.001
   58        0.000   0.001   0.000   0.000   0.001
   59        0.000   0.001   0.000   0.000   0.001
   60        0.000   0.000   0.000   0.000   0.000
   61        0.000   0.001   0.000   0.000   0.001
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64       -0.000  -0.003   0.000   0.000  -0.003
   65        0.000   0.001   0.000   0.000   0.001
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.001   0.000   0.000   0.001
   69        0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.001   0.000   0.000  -0.001
   72        0.000   0.001   0.000   0.000   0.001
   73       -0.000   0.001   0.000   0.000   0.001
   74       -0.000   0.000   0.000   0.000   0.000
   75       -0.000   0.000   0.000   0.000   0.000
   76        0.000  -0.000   0.000   0.000  -0.000
   77       -0.000  -0.000   0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000   0.000
   79       -0.000   0.001   0.000   0.000   0.001
   80       -0.000  -0.001   0.000   0.000  -0.001
   81        0.000   0.000   0.000   0.000   0.000
   82       -0.000  -0.002   0.000   0.000  -0.002
   83       -0.000  -0.002   0.000   0.000  -0.002
   84       -0.000   0.002   0.000   0.000   0.002
   85        0.000   0.001   0.000   0.000   0.001
   86       -0.000  -0.000   0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000   0.000
   88        0.000   0.002   0.000   0.000   0.002
   89       -0.000  -0.000   0.000   0.000  -0.000
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.001   0.000   0.000  -0.002
   92        0.000   0.001   0.000   0.000   0.001
   93        0.000  -0.000   0.000   0.000  -0.000
   94        0.000  -0.001   0.000   0.000  -0.001
   95        0.000   0.001   0.000   0.000   0.001
--------------------------------------------------
tot          0.003   0.012   0.005  -0.032  -0.013

    CHARGE:  cpu time      0.0756: real time      0.0756
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     55.2945: real time     55.3271
    FORNL :  cpu time      0.6537: real time      0.6537
    STRESS:  cpu time      1.9469: real time      1.9482
    FORCOR:  cpu time      0.2726: real time      0.2726
    FORHAR:  cpu time      0.0241: real time      0.0241
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18305.47442-18270.72302-18207.98726  -165.53056  -169.18027   147.35320
  Hartree  3632.43558  3652.98194  3720.43144   -56.73973   -85.61016    72.48663
  E(xc)   -2772.72767 -2772.94087 -2772.95720    -0.29101    -0.23089     0.56708
  Local   -1549.91547 -1614.49639 -1739.30733   217.22518   255.38607  -211.34859
  n-local   721.61439   725.27442   724.17040     6.57712     3.12822    -6.16272
  augment  -567.34893  -562.95968  -563.85252    -1.28284    -0.70391    -4.62688
  Kinetic 15525.87823 15528.99792 15524.00148    -8.93871    -4.22837    -1.33951
  Fock     -975.94963  -976.96657  -976.90031     3.61737     2.60116     0.02052
  -------------------------------------------------------------------------------------
  Total      68.68417    69.33985    67.77080    -5.36317     1.16183    -3.05027
  in kB      89.04364    89.89368    87.85953    -6.95293     1.50623    -3.95443
  external pressure =       88.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.128E+02 -.447E+02 -.412E+02   -.144E+02 0.539E+02 0.492E+02   0.624E+00 0.916E+00 0.996E+00   0.353E+00 -.972E+01 -.852E+01
   0.274E+02 -.350E+02 -.300E+02   -.339E+02 0.356E+02 0.378E+02   -.194E+00 0.188E+00 -.321E+00   0.586E+01 -.108E+00 -.691E+01
   0.206E+02 -.281E+02 -.106E+02   -.264E+02 0.370E+02 0.123E+02   -.344E+00 -.268E-02 -.167E+00   0.646E+01 -.865E+01 -.389E+00
   -.524E+02 -.397E+01 -.213E+02   0.536E+02 0.866E+01 0.233E+02   0.510E+00 -.357E+00 0.388E+00   -.547E+00 -.385E+01 -.196E+01
   -.133E+02 -.524E+02 -.598E+02   0.197E+02 0.512E+02 0.666E+02   -.497E+00 -.243E+00 -.285E+00   -.547E+01 0.688E+00 -.684E+01
   0.441E+02 0.323E+02 -.846E+02   -.428E+02 -.431E+02 0.936E+02   0.586E+00 0.360E+00 -.380E+00   -.733E+00 0.942E+01 -.833E+01
   -.154E+01 0.403E+02 -.209E+02   0.457E+00 -.407E+02 0.253E+02   0.621E+00 -.165E-01 -.267E-01   0.177E+00 -.149E+00 -.373E+01
   -.174E+02 -.567E+02 0.602E+01   0.233E+02 0.702E+02 -.550E+01   -.120E-01 0.105E+01 -.991E+00   -.592E+01 -.140E+02 0.492E+00
   0.124E+03 -.180E+03 -.121E+03   -.130E+03 0.183E+03 0.125E+03   0.625E+00 0.328E+00 0.840E+00   0.554E+01 -.307E+01 -.493E+01
   0.529E+02 0.475E+02 -.456E+01   -.587E+02 -.553E+02 0.526E+01   0.114E+00 -.205E+00 -.806E+00   0.548E+01 0.746E+01 0.489E+00
   0.585E+02 -.481E+02 0.405E+02   -.573E+02 0.630E+02 -.498E+02   -.733E+00 0.589E+00 0.156E+00   -.422E+00 -.153E+02 0.828E+01
   0.258E+02 -.784E+02 0.570E+02   -.303E+02 0.774E+02 -.647E+02   0.302E+00 0.731E+00 0.735E-01   0.510E+01 0.658E+00 0.625E+01
   0.188E+01 0.853E+01 -.118E+02   -.114E+01 -.274E+01 0.107E+02   0.266E-01 -.605E+00 0.350E+00   -.423E+00 -.521E+01 0.268E+00
   -.503E+02 -.111E+02 -.364E+02   0.495E+02 0.631E+01 0.377E+02   0.974E+00 0.837E+00 0.106E+01   -.232E+00 0.386E+01 -.255E+01
   0.310E+02 0.548E+02 -.535E+02   -.298E+02 -.530E+02 0.561E+02   -.136E+01 -.499E+00 0.121E+01   -.941E-02 -.343E+00 -.384E+01
   -.249E+02 -.140E+02 -.528E+02   0.287E+02 0.137E+02 0.555E+02   -.103E+01 -.397E+00 0.134E+01   -.362E+01 -.105E+00 -.322E+01
   -.343E+03 0.215E+03 -.105E+03   0.347E+03 -.229E+03 0.102E+03   0.599E+01 -.445E+01 0.119E+01   -.539E+01 0.149E+02 0.107E+01
   0.465E+02 0.854E+02 -.904E+01   -.442E+02 -.859E+02 0.700E+01   -.227E-01 0.136E+00 0.600E+00   -.208E+01 0.836E+00 0.193E+01
   -.386E+02 -.177E+01 0.232E+02   0.385E+02 0.115E+02 -.246E+02   0.248E+00 0.831E-01 -.550E+00   -.222E+00 -.958E+01 0.162E+01
   -.106E+03 -.151E+03 0.136E+03   0.113E+03 0.153E+03 -.146E+03   -.552E+00 0.706E+00 0.150E+00   -.772E+01 -.388E+01 0.970E+01
   0.128E+03 0.194E+03 0.179E+03   -.128E+03 -.205E+03 -.187E+03   -.879E+00 -.334E+01 -.160E+01   0.172E+01 0.140E+02 0.952E+01
   -.296E+02 0.264E+02 0.268E+02   0.299E+02 -.254E+02 -.318E+02   0.369E+00 -.248E+00 -.290E+00   -.121E+00 -.141E+00 0.382E+01
   0.136E+02 -.342E+01 -.190E+01   -.149E+02 0.143E+02 0.181E+01   -.297E+00 -.354E+00 0.297E+00   0.547E+00 -.107E+02 0.101E+00
   0.556E+02 -.503E+02 0.336E+02   -.582E+02 0.504E+02 -.354E+02   -.743E+00 0.110E+00 -.174E+00   0.321E+01 0.179E+00 0.310E+01
   0.267E+02 0.715E+01 0.623E+01   -.263E+02 -.132E+02 -.490E+01   -.155E+00 0.186E+00 -.583E+00   -.238E-01 0.518E+01 -.298E+00
   -.278E+02 0.337E+02 -.246E+02   0.235E+02 -.307E+02 0.220E+02   0.105E+01 -.170E+01 0.864E+00   0.238E+01 -.676E+00 0.246E+01
   -.474E+02 0.127E+02 0.533E+02   0.459E+02 -.231E+02 -.547E+02   0.780E+00 0.492E+00 -.123E+01   -.405E+00 0.911E+01 0.258E+01
   0.321E+02 0.548E+02 0.363E+02   -.315E+02 -.532E+02 -.388E+02   -.106E+01 -.265E+00 -.236E+00   -.135E+00 -.182E+00 0.363E+01
   -.529E+02 -.463E+01 0.237E+02   0.561E+02 0.399E+01 -.267E+02   0.515E+00 -.597E+00 -.314E+00   -.314E+01 0.801E+00 0.304E+01
   -.166E+02 0.408E+02 0.330E+02   0.167E+02 -.512E+02 -.329E+02   -.991E-01 -.656E+00 0.232E+00   0.749E-01 0.107E+02 -.134E+00
   0.279E+02 0.230E+02 0.322E+01   -.255E+02 -.222E+02 0.541E+00   0.378E-01 -.791E-02 0.789E-01   -.271E+01 -.656E+00 -.332E+01
   -.305E+02 0.178E+02 0.255E+02   0.293E+02 -.165E+02 -.229E+02   -.110E+00 -.609E-01 -.592E+00   0.224E+01 -.847E+00 -.265E+01
   -.163E+02 0.767E+01 0.182E+02   0.170E+02 -.120E+02 -.206E+02   -.345E+00 0.215E+01 0.954E+00   0.381E+00 0.231E+01 0.122E+01
   0.444E+00 -.389E+02 -.768E+02   -.119E+02 0.394E+02 0.780E+02   0.456E+01 -.712E+01 -.538E+01   0.492E+01 0.917E+01 0.688E+01
   -.576E+02 -.413E+01 0.332E+02   0.644E+02 -.438E+01 -.390E+02   -.156E+01 0.621E+00 0.363E+00   -.457E+01 0.769E+01 0.548E+01
   0.413E+02 0.554E+02 0.186E+02   -.424E+02 -.581E+02 -.218E+02   -.288E+00 -.720E+00 0.357E+00   0.113E+01 0.346E+01 0.322E+01
   0.701E-01 0.176E+02 -.237E+02   -.247E+01 -.145E+02 0.247E+02   0.184E+01 -.111E+01 -.207E+01   0.629E+00 -.265E+01 0.158E+01
   -.307E+02 -.376E+02 0.158E+02   0.365E+02 0.453E+02 -.123E+02   0.816E+00 0.628E+00 0.401E+00   -.649E+01 -.809E+01 -.382E+01
   0.292E+02 -.805E+01 0.410E+02   -.290E+02 0.453E+01 -.445E+02   -.189E+01 0.767E+00 0.116E+01   0.151E+01 0.332E+01 0.256E+01
   -.128E+02 -.112E+02 0.954E+00   0.123E+02 0.106E+02 0.590E+00   0.910E+00 -.110E+01 -.153E+01   -.299E+00 0.210E+01 0.234E+00
   -.600E+01 0.272E+02 0.998E+01   -.150E+00 -.184E+02 -.508E+01   -.120E+00 0.178E-01 0.368E+00   0.635E+01 -.963E+01 -.520E+01
   -.250E+01 -.174E+02 -.136E+02   0.235E+01 0.170E+02 0.132E+02   -.512E-01 -.120E+01 0.159E+01   0.301E+00 0.190E+01 -.909E+00
   -.651E+01 0.532E+01 -.169E+02   0.519E+01 -.636E+01 0.185E+02   0.242E+00 -.603E+00 -.115E+00   0.904E+00 0.159E+01 -.140E+01
   -.812E+02 -.673E+01 -.136E+02   0.875E+02 0.598E+01 0.163E+02   -.319E+01 -.166E+01 -.104E-01   -.302E+01 0.232E+01 -.333E+01
   0.750E+01 0.154E+02 -.324E+01   -.309E+00 -.821E+01 -.431E+01   -.256E+00 0.223E+01 -.935E+00   -.677E+01 -.962E+01 0.900E+01
   0.419E+02 -.309E+02 0.528E+01   -.509E+02 0.408E+02 -.139E+02   -.141E+01 -.587E-02 -.101E+01   0.955E+01 -.100E+02 0.963E+01
   0.257E+02 0.244E+02 0.363E+02   -.246E+02 -.328E+02 -.360E+02   0.951E+00 -.232E+01 0.109E+01   -.171E+01 0.111E+02 -.196E+01
   0.715E+01 0.564E+01 -.740E+01   -.424E+01 -.159E+01 0.621E+01   -.411E+00 0.710E+00 -.111E+01   -.275E+01 -.491E+01 0.309E+01
   -.253E+02 -.147E+02 -.471E+01   0.280E+02 0.165E+02 0.434E+01   -.128E+01 -.164E+00 -.171E+00   -.104E+01 -.181E+01 0.166E+01
   -.395E+01 -.623E+01 0.975E+00   0.579E+01 0.218E+01 0.552E-01   -.131E+01 0.123E+01 0.987E-01   -.399E+00 0.315E+01 -.128E+01
   0.201E+02 0.257E+02 -.201E+02   -.196E+02 -.309E+02 0.250E+02   0.125E+01 0.466E+00 -.113E+01   -.214E+01 0.467E+01 -.391E+01
   0.735E+01 0.235E+01 0.506E+01   -.873E+01 0.635E+00 -.454E+01   0.179E+01 -.112E+01 -.141E+00   -.986E+00 -.171E+01 -.470E+00
   -.146E+02 -.139E+02 -.696E+01   0.158E+02 0.161E+02 0.639E+01   -.390E+00 -.762E+00 0.399E+00   -.944E+00 -.158E+01 0.327E+00
   0.427E+02 -.414E+01 -.415E+02   -.510E+02 -.477E+01 0.491E+02   0.240E+00 -.519E+00 0.441E+00   0.772E+01 0.908E+01 -.772E+01
   0.681E+01 0.266E+02 -.918E+01   -.779E+01 -.289E+02 0.107E+02   0.627E+00 0.225E+00 0.292E+00   0.934E-01 0.159E+01 -.159E+01
   -.110E+02 -.398E+01 0.105E+02   0.103E+02 0.768E+01 -.124E+02   0.334E+00 -.131E+01 0.237E+01   0.246E+00 -.217E+01 -.476E+00
   -.195E+02 -.313E+02 0.441E+02   0.166E+02 0.391E+02 -.532E+02   -.105E+01 0.695E+00 0.136E+01   0.471E+01 -.829E+01 0.703E+01
   0.248E+02 0.150E+02 0.671E+01   -.285E+02 -.102E+02 -.374E+01   0.145E+01 0.187E+00 0.671E+00   0.218E+01 -.563E+01 -.428E+01
   0.914E+01 -.151E+02 -.858E+01   -.109E+02 0.176E+02 0.119E+02   0.108E+01 -.307E+00 -.801E+00   0.110E+01 -.241E+01 -.265E+01
   0.676E+01 0.912E+02 -.498E+02   -.720E+01 -.995E+02 0.526E+02   0.185E+01 0.372E+01 -.119E+01   -.127E+01 0.435E+01 -.204E+01
   0.254E+02 0.210E+02 -.178E+02   -.285E+02 -.182E+02 0.213E+02   0.127E+01 0.152E+00 -.103E+01   0.151E+01 -.363E+01 -.265E+01
   -.191E+02 -.197E+02 -.273E+02   0.187E+02 0.211E+02 0.316E+02   -.752E+00 0.539E+00 -.232E+01   0.174E+01 -.187E+01 -.175E+01
   0.200E+02 -.245E+02 -.207E+02   -.110E+02 0.342E+02 0.292E+02   0.199E+01 0.148E+01 0.272E+01   -.108E+02 -.113E+02 -.113E+02
   0.931E+01 -.230E+02 0.236E+01   -.194E+02 0.331E+02 0.782E+01   -.223E+01 0.158E+01 0.227E+01   0.124E+02 -.118E+02 -.129E+02
   0.235E+02 -.470E+01 -.145E+02   -.283E+02 0.215E+01 0.160E+02   0.260E+01 0.815E+00 -.627E+00   0.165E+01 0.205E+01 -.159E+01
   -.182E+02 -.452E+02 0.150E+02   0.173E+02 0.485E+02 -.155E+02   0.470E+00 -.533E+00 -.576E+00   0.884E+00 -.213E+01 0.882E+00
   -.317E+02 -.479E+01 -.211E+02   0.355E+02 0.522E+01 0.233E+02   -.169E+01 0.183E+01 0.204E+00   -.193E+01 -.232E+01 -.220E+01
   0.371E+02 -.649E+02 -.121E+03   -.310E+02 0.567E+02 0.138E+03   0.305E+01 -.294E+01 -.181E+01   -.950E+01 0.119E+02 -.141E+02
   0.178E+02 0.322E+02 -.169E+02   -.175E+02 -.362E+02 0.183E+02   -.161E+01 0.117E+01 0.107E+01   0.120E+01 0.314E+01 -.251E+01
   -.113E+02 0.881E+01 0.860E+01   0.106E+02 -.668E+01 -.862E+01   0.811E+00 -.505E+00 0.112E+01   0.779E-01 -.205E+01 -.148E+01
   0.555E+01 -.816E+02 0.160E+02   -.227E+01 0.975E+02 -.227E+02   0.530E+00 0.239E+01 -.427E+00   -.383E+01 -.178E+02 0.685E+01
   0.104E+03 -.666E+02 0.869E+01   -.116E+03 0.589E+02 -.192E+02   -.197E+01 -.210E+01 -.128E+01   0.128E+02 0.111E+02 0.115E+02
   -.235E+02 0.125E+02 0.292E+00   0.247E+02 -.144E+02 -.212E+01   -.927E+00 -.241E+00 0.232E+00   0.603E+00 0.236E+01 0.187E+01
   0.451E+02 -.192E+02 0.849E+01   -.481E+02 0.222E+02 -.115E+02   0.272E+00 -.155E+00 0.636E+00   0.164E+01 -.313E+01 0.291E+01
   0.998E+01 -.133E+01 0.381E+02   -.117E+02 -.218E+01 -.414E+02   0.242E+01 0.156E+01 0.126E+01   -.713E+00 0.217E+01 0.141E+01
   0.206E+01 -.354E+01 -.115E+02   -.210E+01 0.519E+01 0.128E+02   -.218E+00 0.652E-01 0.408E-01   -.263E+00 -.172E+01 -.715E+00
   0.417E+01 -.302E+02 0.101E+03   -.103E+02 0.352E+02 -.115E+03   0.362E+01 -.446E+01 0.915E+01   -.666E+00 0.313E+01 -.962E+00
   0.115E+02 0.170E+01 -.254E+02   -.932E+01 0.390E+01 0.282E+02   -.100E+01 -.225E+01 -.763E+00   -.161E+01 -.373E+01 -.189E+01
   -.724E+02 0.634E+01 -.116E+02   0.790E+02 -.157E+02 0.165E+02   0.234E+01 0.219E+01 -.110E+01   -.874E+01 0.728E+01 -.312E+01
   0.399E+02 0.886E+02 0.662E+02   -.319E+02 -.975E+02 -.782E+02   0.344E+00 -.382E+01 0.716E+00   -.891E+01 0.116E+02 0.953E+01
   0.136E+02 -.454E+01 0.141E+02   -.128E+02 0.974E+01 -.185E+02   -.168E+01 -.157E+01 0.136E+01   0.522E+00 -.331E+01 0.320E+01
   -.294E+01 -.120E+02 -.285E+01   0.696E+01 0.172E+02 -.524E+00   0.220E+01 0.300E+01 -.283E+01   -.618E+01 -.783E+01 0.637E+01
   0.489E+01 -.258E+02 0.798E+02   -.997E+01 0.170E+02 -.871E+02   -.334E+00 -.755E+00 -.216E+01   0.542E+01 0.100E+02 0.922E+01
   -.117E+00 0.906E+01 -.351E+01   0.533E+01 -.106E+02 0.395E+01   -.213E+01 -.253E+01 -.241E+01   -.308E+01 0.453E+01 0.277E+01
   -.206E+02 0.337E+02 -.164E+01   0.223E+02 -.323E+02 0.139E+01   -.115E+01 0.261E+00 0.310E+00   -.628E+00 -.259E+01 0.423E+00
   0.791E+01 -.366E+02 -.830E+01   -.791E+01 0.407E+02 0.105E+02   0.283E+00 -.135E+01 -.879E+00   -.292E+00 -.251E+01 -.181E+01
   0.304E+02 -.355E+01 -.222E+02   -.323E+02 0.335E+00 0.268E+02   0.936E+00 0.581E+00 -.196E+01   0.898E+00 0.268E+01 -.266E+01
   -.119E+02 0.209E+01 -.614E+01   0.124E+02 -.346E+01 0.718E+01   0.837E-01 0.249E+00 -.459E+00   -.580E+00 0.150E+01 -.586E+00
   -.229E+02 0.323E+02 -.188E+02   0.177E+02 -.255E+02 0.144E+02   -.399E+00 0.120E+01 -.237E+01   0.568E+01 -.887E+01 0.700E+01
   -.248E+02 0.959E+01 0.350E+02   0.190E+02 -.170E+02 -.323E+02   -.137E+01 -.139E+01 0.264E+01   0.709E+01 0.839E+01 -.547E+01
   0.102E+02 0.919E+01 0.133E+02   -.601E+01 0.294E+01 -.850E+01   0.862E+00 0.888E+00 -.494E+00   -.423E+01 -.131E+02 -.408E+01
   -.313E+02 -.381E+01 -.982E+01   0.331E+02 0.103E+00 0.920E+01   -.938E+00 0.145E+01 0.929E+00   -.710E+00 0.244E+01 -.119E+00
   0.329E+01 0.271E+02 0.870E+01   -.315E+01 -.314E+02 -.922E+01   -.115E+01 0.985E-01 0.370E+01   0.122E+01 0.438E+01 -.409E+01
   -.193E+01 0.284E+01 0.793E+01   0.380E+01 0.125E+01 -.542E+01   -.936E-01 0.485E+00 0.580E+00   -.193E+01 -.475E+01 -.362E+01
   -.940E+01 0.191E+02 -.600E+01   0.989E+01 -.175E+02 0.748E+01   -.152E+01 0.553E+00 -.427E+00   0.711E+00 -.256E+01 -.105E+01
 -----------------------------------------------------------------------------------------------
   -.160E+02 0.481E+02 0.115E+01   0.551E-13 -.448E-12 -.853E-13   0.126E+02 -.157E+02 0.260E+01   0.559E+00 -.283E+02 -.504E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.41634     -0.00261     -0.09979        -0.441445      0.661992      0.749347
      8.09836      2.68958     -0.09089        -0.906644      0.770250      0.501916
      8.07601      0.03153      2.56304         0.317324      0.241874      1.156655
     -0.00077      0.05052     10.59263         1.294978      0.397327      0.583828
      2.69711      2.76150      0.00394         0.223984     -0.818453     -0.418093
      5.29733      5.40380      0.03061         1.379586     -0.946935      0.197415
      8.05521      8.12168     10.65889        -0.093074     -0.592073      0.604745
      2.69138     10.65908      2.67252        -0.019582      0.860435     -0.298491
      5.40460      2.54460      2.57373         0.768011      0.281845     -0.018644
      8.08903      5.40665      2.66251        -0.177948     -0.705274      0.146650
      5.41160     10.66341      5.34866        -0.207507      0.399609     -0.847010
      7.99707      2.63789      5.33350         1.042260      0.676204     -1.366916
      8.05663      0.06551      7.95798         0.350354     -0.184037     -0.407335
     -0.01866      5.36046     -0.00036         0.145382      0.143933      0.128491
      2.81076      8.05832      0.02330        -0.652306      0.956213      0.322335
      0.10403      2.70513      2.57285        -1.073636     -0.919676      1.324397
      2.25136      5.66645      2.97174         6.267230     -5.080466     -0.619694
      5.40947      8.01490      2.64265         0.264378      0.535071      0.668836
     -0.01215      0.04952      5.32544        -0.020302      0.226034     -0.498682
      2.63541      2.62522      5.41917        -1.148469     -0.801220      0.382341
      5.43477      5.55734      5.52430         0.083565     -0.926948     -0.696796
      8.04172      8.07181      5.37624         0.647813      0.567938     -1.538595
      2.75032      0.07243      8.05733        -1.200742     -0.313834      0.443432
      5.38794      2.70194      7.95485        -0.388543      0.379954      1.107277
      7.99236      5.41261      8.08594         0.164731     -0.620766      0.294607
     -0.07036      8.22362      2.61063        -0.524393      0.056000      0.967061
     -0.10657      5.41928      5.49469        -0.885686     -0.668919     -0.406670
      2.71517      8.15952      5.44399        -0.863163      1.091843      0.821194
     -0.04548      2.77443      8.01681         0.757839     -0.616329     -0.319476
      2.64420      5.45055      8.07285        -0.030478     -0.546285      0.317829
      5.39800      8.11661      8.06051        -0.281097      0.139747      0.543428
      0.00231      8.09859      8.11044         0.938044      0.380903     -0.914718
      9.30051      4.07715      4.12927         0.723023      0.528866     -0.120902
      1.20652      6.78973      4.12905        -1.320863      1.488784      1.988284
      1.24782      4.14992      6.72794         0.405232     -0.118097      0.018818
      6.74543      6.60801      3.97448        -0.341286     -0.059351      0.488562
      9.36751      9.49405      3.92470         0.354996     -0.850979      0.172024
      1.36744      1.32798      3.94410         0.298951      0.433512      0.133218
      6.68982      4.02456      6.63997        -0.450575      0.711510      0.480374
      9.33936      6.75174      6.72369         0.249614      0.186038      0.026048
      1.30860      9.55911      6.74116         0.069889     -0.759150      0.123631
      9.36152      4.02569      9.41068         0.090822      0.197716      0.494706
      1.36815      6.77474      9.53212        -0.146677     -0.138953      0.010116
      1.45549      4.09888      1.44319        -0.396358     -0.320370     -0.684051
      4.04216      9.44529      3.92129         0.121731      0.099220      0.396057
      6.81454      1.17744      4.01268        -1.129883     -0.053195     -0.181929
      4.02626      6.71613      6.97758         0.471391      0.048656     -0.494078
      6.71286      9.39205      6.63307        -0.325000     -0.029517      0.642930
      9.37153      1.41766      6.51180         0.214529     -0.169582      1.122987
      3.97616      4.03917      9.28193        -0.067332      0.535484     -0.139581
      6.70429      6.79660      9.36868        -0.170478      0.055466     -0.265495
      9.46321      9.39919      9.33351        -0.323797      0.004395     -0.120907
      1.39157      1.46437      9.30397        -0.236115     -0.275565      0.217168
      6.90090      4.15782      1.18725        -0.356873     -0.432244      0.334861
      9.47295      6.86730      1.24056        -0.168159     -0.474347      0.264025
      1.39244      9.31174      1.28620        -0.082648      0.028362      0.292753
      3.99337      1.33545      6.78610         0.628266      0.375621     -0.513603
      4.09834      9.44721      9.40111         0.168103     -0.678396     -0.535505
      6.71008      1.41977      9.30517         0.550694     -0.303078     -0.272068
      3.95020      6.66516      1.60375         0.414387      0.419990     -0.603765
      6.77571      9.47674      1.27954        -0.124255     -0.694523     -0.316239
      9.36054      1.39899      1.16179         0.450848      0.084085     -0.147688
      3.95296      1.28617      1.34115         0.531313      0.054590      0.377033
      6.72935      1.39427      1.26449        -0.347689      0.111645     -0.085258
      9.53265      4.05237      1.43686        -0.114091      0.455997     -0.794828
      9.39558      1.34249      3.89330         0.585011      0.555493     -0.353086
      1.31133      1.32376      1.22501        -0.112852      0.218393      0.282770
      4.17269      3.90134      1.25370         0.057308      0.352937      0.648673
      6.73868      6.75460      1.27443        -0.365451      0.412981      0.193008
      9.41834      9.52854      1.24807         0.316926     -0.516393     -0.208794
      4.05715      1.39087      4.12213         0.048193      0.821280     -0.297266
      6.67597      3.80198      3.95060        -1.536846      1.064959     -0.433062
      9.30752      6.77080      3.96288         0.720394      0.220651      0.320658
      6.75367      1.33594      6.62589        -1.009759     -0.311993      0.681741
      9.28845      4.04872      6.84129         0.380587      0.479325     -0.487758
      9.46294      1.32965      9.17937        -0.570004      0.010395      0.613557
      1.35105      6.60789      1.69706        -2.689886      3.053034     -4.395427
      4.17153      9.40014      1.28034        -0.619379     -0.719052      0.060873
      1.30709      3.98169      4.07705         0.500318      0.508794      0.556164
      4.23868      6.94663      4.44553        -0.539373     -1.660266     -1.699072
      6.76161      9.26972      3.94974        -0.591577      0.078087      0.398574
      1.30866      1.37500      6.67197         0.392390      0.897227     -0.271921
      3.99324      4.02571      6.50251        -0.052959      0.387977     -0.595600
      6.72818      6.76449      6.68532        -0.332906      0.054737      0.442904
      9.37758      9.51628      6.61851        -0.292410     -0.881026      0.548668
      4.07619      1.37916      9.45765         0.036315      0.076181     -0.591243
      6.64264      4.07573      9.32401         0.100694      0.127369     -0.264547
      9.39379      6.66107      9.36883         0.105320      0.427875     -0.069983
      1.31966      9.48074      3.99266         0.083420     -0.760759     -0.179969
      1.32141      6.84359      6.78653        -0.236786     -0.589199      0.282126
      4.01809      9.43637      6.71736         0.940871      0.003558      0.132023
      1.28351      4.08209      9.39375        -0.005629      0.423313      0.335876
      4.04704      6.74955      9.55942         0.048857      0.134737     -0.373290
      6.78870      9.46174      9.33810        -0.172399     -0.101284     -0.445816
      1.47130      9.45900      9.40234        -0.560564     -0.257875     -0.049143
 -----------------------------------------------------------------------------------
    total drift:                                0.167376     -0.463466     -0.330014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1017.54461474 eV

  energy  without entropy=    -1017.52320816  energy(sigma->0) =    -1017.53391145

 d Force = 0.1575775E+01[ 0.370E+00, 0.278E+01]  d Energy = 0.2054135E+01-0.478E+00
 d Force = 0.1236824E+03[ 0.947E+02, 0.153E+03]  d Ewald  = 0.1236926E+03-0.102E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9644: real time      3.9663


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0269: real time      0.2198
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64584.62 KBytes
  max/ min on nodes  :       4822.75       3674.50

    ORTHCH:  cpu time      0.2130: real time      0.2138
     LOOP+:  cpu time   1322.1408: real time   1323.6130


--------------------------------------- Ionic step       18  -------------------------------------------




--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2679: real time      0.2679
    SETDIJ:  cpu time      3.6890: real time      3.6910
     EDDAV:  cpu time     26.9468: real time     26.9644
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0807: real time      0.0807
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9869: real time     31.0065

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.1550952E+01  (-0.6319283E+01)
 number of electron     762.0000018 magnetization      -0.0000001
 augmentation part      -15.8059552 magnetization      -0.0692062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11019.88670588
  -exchange      EXHF   =      2069.49618277
  -V(xc)+E(xc)   XCENC  =      1530.47725586
  PAW double counting   =     61849.52553796   -61244.07734968
  entropy T*S    EENTRO =        -0.07256639
  eigenvalues    EBANDS =     -4694.89409067
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.95720041 eV

  energy without entropy =    -1012.88463402  energy(sigma->0) =    -1012.92091722
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2823: real time      0.2971
    SETDIJ:  cpu time      3.7317: real time      3.7335
     EDDAV:  cpu time     28.2554: real time     28.2737
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3506: real time     32.3857

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.3834577E+01  (-0.3022900E+01)
 number of electron     762.0000021 magnetization       0.0000000
 augmentation part      -15.9030953 magnetization      -0.0152209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11017.12731635
  -exchange      EXHF   =      2067.30712334
  -V(xc)+E(xc)   XCENC  =      1530.13816628
  PAW double counting   =     61835.04047573   -61229.07305694
  entropy T*S    EENTRO =        -0.04288435
  eigenvalues    EBANDS =     -4699.50882093
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.79177759 eV

  energy without entropy =    -1016.74889324  energy(sigma->0) =    -1016.77033542
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2952
    SETDIJ:  cpu time      3.6978: real time      3.6996
     EDDAV:  cpu time     26.5463: real time     26.5658
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6058: real time     30.6422

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.2380575E+01  (-0.1323823E+02)
 number of electron     762.0000022 magnetization      -0.0000000
 augmentation part      -15.8452856 magnetization      -0.0842880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11023.92643684
  -exchange      EXHF   =      2071.24520072
  -V(xc)+E(xc)   XCENC  =      1530.42955178
  PAW double counting   =     61842.33907335   -61237.20500229
  entropy T*S    EENTRO =        -0.02187954
  eigenvalues    EBANDS =     -4693.74624563
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.41120282 eV

  energy without entropy =    -1014.38932328  energy(sigma->0) =    -1014.40026305
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2871: real time      0.2998
    SETDIJ:  cpu time      3.7017: real time      3.7036
     EDDAV:  cpu time     27.7200: real time     27.7387
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7891: real time     31.8225

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.3376441E+01  (-0.3553986E+01)
 number of electron     762.0000024 magnetization      -0.0000000
 augmentation part      -15.8418722 magnetization      -0.1046578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11016.43911427
  -exchange      EXHF   =      2067.50721676
  -V(xc)+E(xc)   XCENC  =      1530.17953769
  PAW double counting   =     61826.39568673   -61220.40157613
  entropy T*S    EENTRO =        -0.00104732
  eigenvalues    EBANDS =     -4701.50288302
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.78764392 eV

  energy without entropy =    -1017.78659660  energy(sigma->0) =    -1017.78712026
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2947
    SETDIJ:  cpu time      3.6979: real time      3.6991
     EDDAV:  cpu time     26.7694: real time     26.7877
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8291: real time     30.8634

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4591723E+01  (-0.2854001E+01)
 number of electron     762.0000024 magnetization      -0.0000001
 augmentation part      -15.9146555 magnetization      -0.0683463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11014.68328025
  -exchange      EXHF   =      2070.84259139
  -V(xc)+E(xc)   XCENC  =      1530.70179234
  PAW double counting   =     61821.73831406   -61215.94369126
  entropy T*S    EENTRO =        -0.02932017
  eigenvalues    EBANDS =     -4702.29686230
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.19592057 eV

  energy without entropy =    -1013.16660040  energy(sigma->0) =    -1013.18126048
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2955
    SETDIJ:  cpu time      3.6952: real time      3.6965
     EDDAV:  cpu time     27.5321: real time     27.5511
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6026: real time     31.6234

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.2794390E+01  (-0.1597155E+01)
 number of electron     762.0000025 magnetization       0.0000000
 augmentation part      -15.8502088 magnetization      -0.0375695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11014.96461032
  -exchange      EXHF   =      2069.43681284
  -V(xc)+E(xc)   XCENC  =      1530.42937510
  PAW double counting   =     61810.33482419   -61204.07755121
  entropy T*S    EENTRO =        -0.04054270
  eigenvalues    EBANDS =     -4703.58315373
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.99031021 eV

  energy without entropy =    -1015.94976751  energy(sigma->0) =    -1015.97003886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2970
    SETDIJ:  cpu time      3.6992: real time      3.7011
     EDDAV:  cpu time     26.5943: real time     26.6128
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6560: real time     30.6933

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.1396701E+01  (-0.1152589E+02)
 number of electron     762.0000025 magnetization      -0.0000000
 augmentation part      -15.8235628 magnetization      -0.0282271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11021.76662972
  -exchange      EXHF   =      2070.37559874
  -V(xc)+E(xc)   XCENC  =      1530.36938810
  PAW double counting   =     61816.87096232   -61211.40907384
  entropy T*S    EENTRO =        -0.05524855
  eigenvalues    EBANDS =     -4695.45314221
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.59360954 eV

  energy without entropy =    -1014.53836099  energy(sigma->0) =    -1014.56598526
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2962
    SETDIJ:  cpu time      3.6985: real time      3.7004
     EDDAV:  cpu time     28.0298: real time     28.0486
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0904: real time     32.1257

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.3164332E+01  (-0.3642606E+01)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.8261002 magnetization      -0.0539050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11020.79564116
  -exchange      EXHF   =      2067.42960495
  -V(xc)+E(xc)   XCENC  =      1530.10277760
  PAW double counting   =     61817.54778362   -61211.41915427
  entropy T*S    EENTRO =        -0.03490793
  eigenvalues    EBANDS =     -4697.06294025
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.75794182 eV

  energy without entropy =    -1017.72303389  energy(sigma->0) =    -1017.74048785
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2953
    SETDIJ:  cpu time      3.6991: real time      3.7012
     EDDAV:  cpu time     26.8185: real time     26.8364
       DOS:  cpu time      0.0017: real time      0.0016
    CHARGE:  cpu time      0.0810: real time      0.0810
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8828: real time     30.9163

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.4214020E+01  (-0.7676896E+01)
 number of electron     762.0000026 magnetization      -0.0000000
 augmentation part      -15.8534829 magnetization      -0.0336860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11020.84284038
  -exchange      EXHF   =      2070.16789418
  -V(xc)+E(xc)   XCENC  =      1530.34110419
  PAW double counting   =     61824.23843524   -61218.38272503
  entropy T*S    EENTRO =        -0.06767200
  eigenvalues    EBANDS =     -4695.47265413
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.54392230 eV

  energy without entropy =    -1013.47625030  energy(sigma->0) =    -1013.51008630
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2943
    SETDIJ:  cpu time      3.7039: real time      3.7057
     EDDAV:  cpu time     28.1582: real time     28.1764
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0804: real time      0.0804
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2258: real time     32.2592

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.3409566E+01  (-0.3176147E+01)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.8905521 magnetization      -0.0272336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11021.02024790
  -exchange      EXHF   =      2067.74035647
  -V(xc)+E(xc)   XCENC  =      1530.16575125
  PAW double counting   =     61823.70480359   -61217.37416275
  entropy T*S    EENTRO =        -0.03069024
  eigenvalues    EBANDS =     -4696.61383390
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.95348786 eV

  energy without entropy =    -1016.92279762  energy(sigma->0) =    -1016.93814274
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2941: real time      0.2942
    SETDIJ:  cpu time      3.7082: real time      3.7101
     EDDAV:  cpu time     26.5652: real time     26.5829
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6498: real time     30.6695

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.2905153E+01  (-0.1145374E+02)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.8435680 magnetization      -0.0160766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11025.65317882
  -exchange      EXHF   =      2071.18090261
  -V(xc)+E(xc)   XCENC  =      1530.41920126
  PAW double counting   =     61834.10201876   -61228.64398354
  entropy T*S    EENTRO =        -0.03551710
  eigenvalues    EBANDS =     -4691.89231335
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.04833456 eV

  energy without entropy =    -1014.01281746  energy(sigma->0) =    -1014.03057601
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2959
    SETDIJ:  cpu time      3.7134: real time      3.7152
     EDDAV:  cpu time     27.8126: real time     27.8304
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0781: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8864: real time     31.9223

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.4292731E+01  (-0.8432685E+01)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.5912512 magnetization       0.0271069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11018.12361855
  -exchange      EXHF   =      2068.13576414
  -V(xc)+E(xc)   XCENC  =      1530.18246840
  PAW double counting   =     61828.35075803   -61222.51253399
  entropy T*S    EENTRO =        -0.04385049
  eigenvalues    EBANDS =     -4700.80458902
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.34106587 eV

  energy without entropy =    -1018.29721538  energy(sigma->0) =    -1018.31914063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7078: real time      3.7096
     EDDAV:  cpu time     26.8820: real time     26.9002
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0798: real time      0.0802
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9674: real time     30.9879

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.3135249E+01  (-0.9183070E+01)
 number of electron     762.0000025 magnetization       0.0000000
 augmentation part      -15.7751559 magnetization       0.0026727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11016.53315864
  -exchange      EXHF   =      2067.98400957
  -V(xc)+E(xc)   XCENC  =      1530.05524078
  PAW double counting   =     61831.75036916   -61226.63431826
  entropy T*S    EENTRO =        -0.06376895
  eigenvalues    EBANDS =     -4698.23872571
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.20581644 eV

  energy without entropy =    -1015.14204749  energy(sigma->0) =    -1015.17393196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2955
    SETDIJ:  cpu time      3.7096: real time      3.7114
     EDDAV:  cpu time     27.4890: real time     27.5061
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5599: real time     31.5929

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.2062137E+01  (-0.6567370E+01)
 number of electron     762.0000026 magnetization      -0.0000000
 augmentation part      -15.7291455 magnetization      -0.0129922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11020.61551190
  -exchange      EXHF   =      2068.20672946
  -V(xc)+E(xc)   XCENC  =      1530.09738969
  PAW double counting   =     61835.16392622   -61229.47391905
  entropy T*S    EENTRO =        -0.01389992
  eigenvalues    EBANDS =     -4697.10720406
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.26795393 eV

  energy without entropy =    -1017.25405401  energy(sigma->0) =    -1017.26100397
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2974
    SETDIJ:  cpu time      3.7152: real time      3.7169
     EDDAV:  cpu time     26.6473: real time     26.6639
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0819: real time      0.0820
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.7291: real time     30.7629

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) : 0.2947689E+01  (-0.1041190E+02)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.7749583 magnetization      -0.0095848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11025.62386331
  -exchange      EXHF   =      2070.96082094
  -V(xc)+E(xc)   XCENC  =      1530.34145268
  PAW double counting   =     61843.35321936   -61238.49728621
  entropy T*S    EENTRO =        -0.06286943
  eigenvalues    EBANDS =     -4691.26627438
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.32026474 eV

  energy without entropy =    -1014.25739530  energy(sigma->0) =    -1014.28883002
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2965
    SETDIJ:  cpu time      3.7131: real time      3.7147
     EDDAV:  cpu time     28.0772: real time     28.0976
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1523: real time     32.1901

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.2453602E+01  (-0.3374279E+01)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.9276147 magnetization      -0.0097854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11020.66583264
  -exchange      EXHF   =      2067.32096033
  -V(xc)+E(xc)   XCENC  =      1530.16913668
  PAW double counting   =     61832.82846817   -61227.16015685
  entropy T*S    EENTRO =        -0.04904888
  eigenvalues    EBANDS =     -4695.69192890
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.77386646 eV

  energy without entropy =    -1016.72481758  energy(sigma->0) =    -1016.74934202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2956
    SETDIJ:  cpu time      3.7027: real time      3.7045
     EDDAV:  cpu time     26.6415: real time     26.6607
       DOS:  cpu time      0.0017: real time      0.0016
    CHARGE:  cpu time      0.0959: real time      0.0959
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     30.7252: real time     30.7596

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.1859970E+01  (-0.1001688E+02)
 number of electron     762.0000025 magnetization       0.0000000
 augmentation part      -15.7337759 magnetization      -0.0153921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11019.27891068
  -exchange      EXHF   =      2069.93255405
  -V(xc)+E(xc)   XCENC  =      1530.35443664
  PAW double counting   =     61835.28459799   -61229.73641241
  entropy T*S    EENTRO =        -0.03217106
  eigenvalues    EBANDS =     -4697.91252662
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.91389647 eV

  energy without entropy =    -1014.88172541  energy(sigma->0) =    -1014.89781094
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  18)  ---------------------------------------


    POTLOK:  cpu time      0.3398: real time      0.3400
    SETDIJ:  cpu time      3.7018: real time      3.7036
     EDDAV:  cpu time     27.4351: real time     27.4536
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.5571: real time     31.5774

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.2877194E+01  (-0.4506052E+01)
 number of electron     762.0000026 magnetization      -0.0000000
 augmentation part      -15.6789701 magnetization      -0.0097074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11019.81758315
  -exchange      EXHF   =      2067.77058385
  -V(xc)+E(xc)   XCENC  =      1530.13529152
  PAW double counting   =     61830.16339831   -61224.30671359
  entropy T*S    EENTRO =        -0.01518839
  eigenvalues    EBANDS =     -4698.19541453
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.79109036 eV

  energy without entropy =    -1017.77590197  energy(sigma->0) =    -1017.78349616
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2962
    SETDIJ:  cpu time      3.7296: real time      3.7308
     EDDAV:  cpu time     26.7562: real time     26.7748
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0810: real time      0.0810
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.8488: real time     30.8851

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.4226774E+01  (-0.1115804E+02)
 number of electron     762.0000026 magnetization      -0.0000000
 augmentation part      -15.7795359 magnetization      -0.0146886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11023.57960450
  -exchange      EXHF   =      2070.84972524
  -V(xc)+E(xc)   XCENC  =      1530.25928785
  PAW double counting   =     61837.92132959   -61233.09343018
  entropy T*S    EENTRO =        -0.06220533
  eigenvalues    EBANDS =     -4692.33395463
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.56431634 eV

  energy without entropy =    -1013.50211101  energy(sigma->0) =    -1013.53321367
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2964
    SETDIJ:  cpu time      3.7022: real time      3.7035
     EDDAV:  cpu time     27.9822: real time     28.0014
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0438: real time     32.0813

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.4081472E+01  (-0.4773271E+01)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.7310528 magnetization       0.0056372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11017.63929907
  -exchange      EXHF   =      2067.19359514
  -V(xc)+E(xc)   XCENC  =      1530.04265198
  PAW double counting   =     61833.63528224   -61227.97858349
  entropy T*S    EENTRO =        -0.05338329
  eigenvalues    EBANDS =     -4699.32058735
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.64578821 eV

  energy without entropy =    -1017.59240492  energy(sigma->0) =    -1017.61909656
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2962
    SETDIJ:  cpu time      3.7063: real time      3.7077
     EDDAV:  cpu time     27.1061: real time     27.1245
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0799: real time      0.0799
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1754: real time     31.2108

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.3043681E+01  (-0.9902732E+01)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.7505084 magnetization      -0.0002575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11019.04622151
  -exchange      EXHF   =      2069.22379576
  -V(xc)+E(xc)   XCENC  =      1530.23629320
  PAW double counting   =     61842.39344533   -61237.12934538
  entropy T*S    EENTRO =        -0.07380929
  eigenvalues    EBANDS =     -4696.68080055
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.60210682 eV

  energy without entropy =    -1014.52829752  energy(sigma->0) =    -1014.56520217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2959
    SETDIJ:  cpu time      3.7019: real time      3.7038
     EDDAV:  cpu time     28.0434: real time     28.0624
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0947: real time      0.0947
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     32.1216: real time     32.1595

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.2677298E+01  (-0.4041638E+01)
 number of electron     762.0000026 magnetization      -0.0000000
 augmentation part      -15.7849612 magnetization      -0.0056232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11020.79552053
  -exchange      EXHF   =      2067.69004885
  -V(xc)+E(xc)   XCENC  =      1530.15259356
  PAW double counting   =     61839.98570126   -61234.11570875
  entropy T*S    EENTRO =        -0.02871820
  eigenvalues    EBANDS =     -4696.64233677
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.27940496 eV

  energy without entropy =    -1017.25068676  energy(sigma->0) =    -1017.26504586
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  23)  ---------------------------------------


    POTLOK:  cpu time      0.3317: real time      0.3319
    SETDIJ:  cpu time      3.7172: real time      3.7193
     EDDAV:  cpu time     26.6926: real time     26.7096
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0803: real time      0.0803
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8245: real time     30.8437

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.3252344E+01  (-0.1025155E+02)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.9220621 magnetization       0.0025878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11025.09034180
  -exchange      EXHF   =      2070.62763498
  -V(xc)+E(xc)   XCENC  =      1530.35729954
  PAW double counting   =     61846.97262615   -61241.87170661
  entropy T*S    EENTRO =        -0.03120030
  eigenvalues    EBANDS =     -4691.46590866
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.02706109 eV

  energy without entropy =    -1013.99586079  energy(sigma->0) =    -1014.01146094
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2947
    SETDIJ:  cpu time      3.6997: real time      3.7015
     EDDAV:  cpu time     27.9290: real time     27.9484
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9883: real time     32.0253

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.3277469E+01  (-0.5271157E+01)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.7225415 magnetization      -0.0009883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11017.77543911
  -exchange      EXHF   =      2068.10890769
  -V(xc)+E(xc)   XCENC  =      1530.18872912
  PAW double counting   =     61836.80720151   -61230.78646509
  entropy T*S    EENTRO =        -0.03752657
  eigenvalues    EBANDS =     -4700.28447281
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.30452964 eV

  energy without entropy =    -1017.26700307  energy(sigma->0) =    -1017.28576636
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7114: real time      3.7131
     EDDAV:  cpu time     27.0153: real time     27.0326
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0807: real time      0.0807
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1051: real time     31.1242

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2814605E+01  (-0.9367261E+01)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.8067509 magnetization       0.0096309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11017.46603858
  -exchange      EXHF   =      2068.95336304
  -V(xc)+E(xc)   XCENC  =      1530.18933024
  PAW double counting   =     61839.56814404   -61234.04995074
  entropy T*S    EENTRO =        -0.04995820
  eigenvalues    EBANDS =     -4698.10935035
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.48992493 eV

  energy without entropy =    -1014.43996673  energy(sigma->0) =    -1014.46494583
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2963
    SETDIJ:  cpu time      3.7145: real time      3.7162
     EDDAV:  cpu time     27.9477: real time     27.9665
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.0237: real time     32.0586

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.2490217E+01  (-0.4111212E+01)
 number of electron     762.0000026 magnetization      -0.0000000
 augmentation part      -15.7963488 magnetization      -0.0062970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11019.83416123
  -exchange      EXHF   =      2068.00187444
  -V(xc)+E(xc)   XCENC  =      1530.12763976
  PAW double counting   =     61838.00826750   -61231.95799103
  entropy T*S    EENTRO =        -0.03620209
  eigenvalues    EBANDS =     -4697.76410526
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.98014228 eV

  energy without entropy =    -1016.94394019  energy(sigma->0) =    -1016.96204124
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2960
    SETDIJ:  cpu time      3.7076: real time      3.7093
     EDDAV:  cpu time     26.4748: real time     26.4926
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0810: real time      0.0810
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5441: real time     30.5814

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.2728973E+01  (-0.1150534E+02)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.8159017 magnetization       0.0122133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11024.75051965
  -exchange      EXHF   =      2070.58320181
  -V(xc)+E(xc)   XCENC  =      1530.34557846
  PAW double counting   =     61842.10560559   -61236.85389606
  entropy T*S    EENTRO =        -0.07373924
  eigenvalues    EBANDS =     -4692.08193581
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.25116929 eV

  energy without entropy =    -1014.17743005  energy(sigma->0) =    -1014.21429967
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2963
    SETDIJ:  cpu time      3.7009: real time      3.7023
     EDDAV:  cpu time     27.9171: real time     27.9363
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9772: real time     32.0151

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.3023550E+01  (-0.3657860E+01)
 number of electron     762.0000026 magnetization      -0.0000000
 augmentation part      -15.8670356 magnetization       0.0274473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11019.98622045
  -exchange      EXHF   =      2067.18907239
  -V(xc)+E(xc)   XCENC  =      1530.11361355
  PAW double counting   =     61834.93336515   -61228.97068758
  entropy T*S    EENTRO =        -0.04400684
  eigenvalues    EBANDS =     -4696.98439103
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.27471919 eV

  energy without entropy =    -1017.23071234  energy(sigma->0) =    -1017.25271577
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2964
    SETDIJ:  cpu time      3.6965: real time      3.6979
     EDDAV:  cpu time     26.9933: real time     27.0117
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0798: real time      0.0799
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0679: real time     31.0882

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.2803651E+01  (-0.8586322E+01)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.8057270 magnetization      -0.0033213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11018.58453557
  -exchange      EXHF   =      2069.32850179
  -V(xc)+E(xc)   XCENC  =      1530.23142858
  PAW double counting   =     61838.58121842   -61232.90729839
  entropy T*S    EENTRO =        -0.05589874
  eigenvalues    EBANDS =     -4697.53901974
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.47106803 eV

  energy without entropy =    -1014.41516929  energy(sigma->0) =    -1014.44311866
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2958
    SETDIJ:  cpu time      3.7076: real time      3.7093
     EDDAV:  cpu time     27.7668: real time     27.7853
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8489: real time     31.8698

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.2908053E+01  (-0.4594743E+01)
 number of electron     762.0000026 magnetization      -0.0000000
 augmentation part      -15.7430773 magnetization      -0.0049000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11020.06516425
  -exchange      EXHF   =      2067.88455982
  -V(xc)+E(xc)   XCENC  =      1530.12637575
  PAW double counting   =     61835.94909139   -61229.83769139
  entropy T*S    EENTRO =        -0.02945133
  eigenvalues    EBANDS =     -4697.88137652
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.37912090 eV

  energy without entropy =    -1017.34966957  energy(sigma->0) =    -1017.36439523
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2965
    SETDIJ:  cpu time      3.7091: real time      3.7104
     EDDAV:  cpu time     26.4730: real time     26.4916
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0804: real time      0.0804
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.5471: real time     30.5813

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.2953048E+01  (-0.1107572E+02)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.8636182 magnetization      -0.0301835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11024.02264475
  -exchange      EXHF   =      2070.25284787
  -V(xc)+E(xc)   XCENC  =      1530.26594950
  PAW double counting   =     61842.72708401   -61237.71596389
  entropy T*S    EENTRO =        -0.05266029
  eigenvalues    EBANDS =     -4692.35522099
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.42607291 eV

  energy without entropy =    -1014.37341262  energy(sigma->0) =    -1014.39974277
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2965
    SETDIJ:  cpu time      3.7043: real time      3.7060
     EDDAV:  cpu time     27.9649: real time     27.9847
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0848: real time      0.0848
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     32.0532: real time     32.0747

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.2795280E+01  (-0.4345859E+01)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.7673322 magnetization      -0.0319277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11018.47958910
  -exchange      EXHF   =      2067.64119030
  -V(xc)+E(xc)   XCENC  =      1530.11262092
  PAW double counting   =     61836.32640018   -61230.36884863
  entropy T*S    EENTRO =        -0.05116669
  eigenvalues    EBANDS =     -4698.87649542
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.22135282 eV

  energy without entropy =    -1017.17018613  energy(sigma->0) =    -1017.19576947
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  33)  ---------------------------------------


    POTLOK:  cpu time      0.3131: real time      0.3242
    SETDIJ:  cpu time      3.7586: real time      3.7604
     EDDAV:  cpu time     26.8450: real time     26.8612
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9986: real time     31.0276

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.2450107E+01  (-0.1049737E+02)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.7548728 magnetization      -0.0005175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11018.74071198
  -exchange      EXHF   =      2069.20887094
  -V(xc)+E(xc)   XCENC  =      1530.23601902
  PAW double counting   =     61843.87535700   -61238.55753525
  entropy T*S    EENTRO =        -0.05635342
  eigenvalues    EBANDS =     -4697.21142802
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.77124608 eV

  energy without entropy =    -1014.71489266  energy(sigma->0) =    -1014.74306937
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2961
    SETDIJ:  cpu time      3.7055: real time      3.7072
     EDDAV:  cpu time     27.9135: real time     27.9314
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9773: real time     32.0138

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.3006134E+01  (-0.5019450E+01)
 number of electron     762.0000026 magnetization      -0.0000000
 augmentation part      -15.7214328 magnetization      -0.0082844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11020.28996368
  -exchange      EXHF   =      2067.73198182
  -V(xc)+E(xc)   XCENC  =      1530.11063272
  PAW double counting   =     61842.14299292   -61236.28142250
  entropy T*S    EENTRO =        -0.01505288
  eigenvalues    EBANDS =     -4697.65108387
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.77737985 eV

  energy without entropy =    -1017.76232697  energy(sigma->0) =    -1017.76985341
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  35)  ---------------------------------------


    POTLOK:  cpu time      0.3027: real time      0.3028
    SETDIJ:  cpu time      3.7007: real time      3.7022
     EDDAV:  cpu time     26.7469: real time     26.7638
       DOS:  cpu time      0.0017: real time      0.0016
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8320: real time     30.8505

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.3840235E+01  (-0.1087234E+02)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.8014471 magnetization      -0.0194104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11024.58429331
  -exchange      EXHF   =      2070.85182758
  -V(xc)+E(xc)   XCENC  =      1530.27998171
  PAW double counting   =     61847.70030401   -61242.85235223
  entropy T*S    EENTRO =        -0.06982851
  eigenvalues    EBANDS =     -4691.73731965
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1013.93714478 eV

  energy without entropy =    -1013.86731627  energy(sigma->0) =    -1013.90223053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2962
    SETDIJ:  cpu time      3.6913: real time      3.6930
     EDDAV:  cpu time     27.9746: real time     27.9947
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0275: real time     32.0649

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.3468517E+01  (-0.4208893E+01)
 number of electron     762.0000026 magnetization      -0.0000000
 augmentation part      -15.8246157 magnetization      -0.0071363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11019.95122332
  -exchange      EXHF   =      2067.38135122
  -V(xc)+E(xc)   XCENC  =      1530.12114462
  PAW double counting   =     61840.62602893   -61234.84589156
  entropy T*S    EENTRO =        -0.04589417
  eigenvalues    EBANDS =     -4697.16571349
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.40566214 eV

  energy without entropy =    -1017.35976797  energy(sigma->0) =    -1017.38271505
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2945: real time      0.2946
    SETDIJ:  cpu time      3.7003: real time      3.7023
     EDDAV:  cpu time     26.6536: real time     26.6719
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0796: real time      0.0796
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7304: real time     30.7508

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.2903326E+01  (-0.9734052E+01)
 number of electron     762.0000025 magnetization       0.0000000
 augmentation part      -15.7623569 magnetization      -0.0125235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11019.30659673
  -exchange      EXHF   =      2069.50156131
  -V(xc)+E(xc)   XCENC  =      1530.28046155
  PAW double counting   =     61844.08533074   -61238.66852959
  entropy T*S    EENTRO =        -0.04708856
  eigenvalues    EBANDS =     -4696.82201090
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.50233657 eV

  energy without entropy =    -1014.45524800  energy(sigma->0) =    -1014.47879228
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2944
    SETDIJ:  cpu time      3.7228: real time      3.7247
     EDDAV:  cpu time     27.5382: real time     27.5569
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.6215: real time     31.6562

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.3123324E+01  (-0.5481339E+01)
 number of electron     762.0000026 magnetization      -0.0000000
 augmentation part      -15.6866401 magnetization      -0.0018274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11020.45088941
  -exchange      EXHF   =      2067.86935884
  -V(xc)+E(xc)   XCENC  =      1530.14115735
  PAW double counting   =     61840.66548495   -61234.79357502
  entropy T*S    EENTRO =        -0.03610490
  eigenvalues    EBANDS =     -4697.49562778
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.62566035 eV

  energy without entropy =    -1017.58955544  energy(sigma->0) =    -1017.60760790
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2940
    SETDIJ:  cpu time      3.7013: real time      3.7025
     EDDAV:  cpu time     26.5757: real time     26.5947
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0816: real time      0.0816
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.6393: real time     30.6755

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.3107517E+01  (-0.1133184E+02)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.8220533 magnetization      -0.0020861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11024.08523074
  -exchange      EXHF   =      2069.78094625
  -V(xc)+E(xc)   XCENC  =      1530.24894886
  PAW double counting   =     61846.48494434   -61241.65185186
  entropy T*S    EENTRO =        -0.06917575
  eigenvalues    EBANDS =     -4691.70126043
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.51814372 eV

  energy without entropy =    -1014.44896797  energy(sigma->0) =    -1014.48355584
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2957
    SETDIJ:  cpu time      3.7033: real time      3.7050
     EDDAV:  cpu time     28.1655: real time     28.1853
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     32.1500: real time     32.1876

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.2671338E+01  (-0.3903855E+01)
 number of electron     762.0000026 magnetization       0.0000000
 augmentation part      -15.8220533 magnetization      -0.0020861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54797.63842238
  -Hartree energ DENC   =    -11019.83407425
  -exchange      EXHF   =      2067.43367324
  -V(xc)+E(xc)   XCENC  =      1530.11238152
  PAW double counting   =     61840.58680731   -61234.77411853
  entropy T*S    EENTRO =        -0.04173573
  eigenvalues    EBANDS =     -4697.14695107
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.18948189 eV

  energy without entropy =    -1017.14774616  energy(sigma->0) =    -1017.16861402
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.4671       2 -73.3538       3 -73.1793       4 -73.5313       5 -73.4079
       6 -73.4230       7 -73.7135       8 -73.5358       9 -71.9627      10 -73.3719
      11 -73.4270      12 -73.0929      13 -73.5871      14 -72.9003      15 -73.6328
      16 -73.4495      17 -72.7508      18 -73.5067      19 -73.1739      20 -75.2593
      21 -72.0412      22 -73.4937      23 -73.3524      24 -73.2030      25 -73.2992
      26 -73.6393      27 -73.6897      28 -69.4694      29 -73.4004      30 -73.7930
      31 -74.5572      32 -74.0906      33 -60.7760      34 -62.1553      35 -61.3965
      36 -61.3926      37 -61.0722      38 -60.9657      39 -61.4648      40 -61.5739
      41 -60.9874      42 -61.5166      43 -61.4469      44 -61.2354      45 -61.2748
      46 -61.1350      47 -61.3821      48 -61.5306      49 -61.1066      50 -61.1363
      51 -61.1367      52 -61.6269      53 -60.9230      54 -60.9372      55 -61.2958
      56 -61.2915      57 -61.4763      58 -61.2634      59 -61.3233      60 -61.1659
      61 -61.1822      62 -61.2526      63 -61.1619      64 -61.5395      65 -61.4143
      66 -60.6048      67 -61.1103      68 -61.1985      69 -61.1968      70 -61.4681
      71 -61.2384      72 -61.1145      73 -61.1614      74 -61.5412      75 -61.2623
      76 -61.5682      77 -62.2447      78 -61.2097      79 -61.4484      80 -61.7399
      81 -61.0747      82 -61.0349      83 -61.3891      84 -61.9927      85 -61.1519
      86 -61.0102      87 -61.0823      88 -61.3523      89 -61.1748      90 -61.3287
      91 -61.4090      92 -61.3544      93 -61.5868      94 -61.4178      95 -61.0185



 E-fermi :   8.0354     XC(G=0):  -9.3561     alpha+bet :-16.8580

 Fermi energy:         8.0681530767

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.4570      1.00000
      2     -30.9732      1.00000
      3     -30.6546      1.00000
      4     -30.4729      1.00000
      5     -30.4392      1.00000
      6     -30.4062      1.00000
      7     -30.3749      1.00000
      8     -30.3490      1.00000
      9     -30.3304      1.00000
     10     -30.2633      1.00000
     11     -30.2429      1.00000
     12     -30.2192      1.00000
     13     -30.2042      1.00000
     14     -30.1876      1.00000
     15     -30.1726      1.00000
     16     -30.1670      1.00000
     17     -30.1589      1.00000
     18     -30.1295      1.00000
     19     -30.1178      1.00000
     20     -30.0981      1.00000
     21     -30.0831      1.00000
     22     -30.0458      1.00000
     23     -30.0448      1.00000
     24     -30.0238      1.00000
     25     -29.9947      1.00000
     26     -29.9150      1.00000
     27     -29.8808      1.00000
     28     -29.8465      1.00000
     29     -29.8041      1.00000
     30     -29.5046      1.00000
     31     -29.3428      1.00000
     32     -27.6640      1.00000
     33     -16.9360      1.00000
     34     -16.6087      1.00000
     35     -16.2442      1.00000
     36     -16.1978      1.00000
     37     -16.0569      1.00000
     38     -15.9735      1.00000
     39     -15.8405      1.00000
     40     -15.7887      1.00000
     41     -15.7154      1.00000
     42     -15.6668      1.00000
     43     -15.6105      1.00000
     44     -15.5210      1.00000
     45     -15.4839      1.00000
     46     -15.4405      1.00000
     47     -15.4137      1.00000
     48     -15.4101      1.00000
     49     -15.3602      1.00000
     50     -15.3343      1.00000
     51     -15.3051      1.00000
     52     -15.2908      1.00000
     53     -15.2686      1.00000
     54     -15.2427      1.00000
     55     -15.1819      1.00000
     56     -15.1684      1.00000
     57     -15.1532      1.00000
     58     -15.1490      1.00000
     59     -15.1316      1.00000
     60     -15.0990      1.00000
     61     -15.0593      1.00000
     62     -15.0350      1.00000
     63     -15.0020      1.00000
     64     -14.9387      1.00000
     65     -14.9059      1.00000
     66     -14.8859      1.00000
     67     -14.8324      1.00000
     68     -14.8255      1.00000
     69     -14.7229      1.00000
     70     -14.6459      1.00000
     71     -14.5477      1.00000
     72     -14.4702      1.00000
     73     -14.4660      1.00000
     74     -14.4569      1.00000
     75     -14.3648      1.00000
     76     -14.3474      1.00000
     77     -14.2961      1.00000
     78     -14.2387      1.00000
     79     -14.1469      1.00000
     80     -14.1382      1.00000
     81     -14.0894      1.00000
     82     -13.5474      1.00000
     83     -13.3375      1.00000
     84     -13.2992      1.00000
     85     -13.2475      1.00000
     86     -13.2256      1.00000
     87     -13.2071      1.00000
     88     -13.1422      1.00000
     89     -13.0722      1.00000
     90     -13.0087      1.00000
     91     -12.9164      1.00000
     92     -12.8683      1.00000
     93     -12.7872      1.00000
     94     -12.7516      1.00000
     95     -12.5359      1.00000
     96     -12.2781      1.00000
     97     -12.2158      1.00000
     98     -12.1760      1.00000
     99     -12.1308      1.00000
    100     -12.0953      1.00000
    101     -12.0122      1.00000
    102     -11.9939      1.00000
    103     -11.9479      1.00000
    104     -11.9427      1.00000
    105     -11.9076      1.00000
    106     -11.8763      1.00000
    107     -11.8114      1.00000
    108     -11.8076      1.00000
    109     -11.7770      1.00000
    110     -11.7292      1.00000
    111     -11.6980      1.00000
    112     -11.6740      1.00000
    113     -11.6557      1.00000
    114     -11.6298      1.00000
    115     -11.6143      1.00000
    116     -11.6079      1.00000
    117     -11.5888      1.00000
    118     -11.5723      1.00000
    119     -11.5607      1.00000
    120     -11.5437      1.00000
    121     -11.5318      1.00000
    122     -11.5242      1.00000
    123     -11.4960      1.00000
    124     -11.4785      1.00000
    125     -11.4747      1.00000
    126     -11.4709      1.00000
    127     -11.4524      1.00000
    128     -11.4419      1.00000
    129     -11.4216      1.00000
    130     -11.3963      1.00000
    131     -11.3598      1.00000
    132     -11.3476      1.00000
    133     -11.3284      1.00000
    134     -11.2977      1.00000
    135     -11.2492      1.00000
    136     -11.2282      1.00000
    137     -11.1754      1.00000
    138     -11.1616      1.00000
    139     -11.1280      1.00000
    140     -10.8854      1.00000
    141     -10.7087      1.00000
    142     -10.5993      1.00000
    143     -10.5092      1.00000
    144     -10.1215      1.00000
    145     -10.0594      1.00000
    146     -10.0234      1.00000
    147     -10.0157      1.00000
    148      -9.9833      1.00000
    149      -9.9645      1.00000
    150      -9.9136      1.00000
    151      -9.8947      1.00000
    152      -9.8594      1.00000
    153      -9.8423      1.00000
    154      -9.7858      1.00000
    155      -9.6926      1.00000
    156      -9.6410      1.00000
    157      -9.5716      1.00000
    158      -9.5289      1.00000
    159      -9.5127      1.00000
    160      -9.4742      1.00000
    161      -9.4595      1.00000
    162      -9.4174      1.00000
    163      -9.3954      1.00000
    164      -9.3639      1.00000
    165      -9.3178      1.00000
    166      -9.3060      1.00000
    167      -9.2828      1.00000
    168      -9.2381      1.00000
    169      -9.2186      1.00000
    170      -9.1841      1.00000
    171      -9.1497      1.00000
    172      -9.1378      1.00000
    173      -9.0975      1.00000
    174      -9.0935      1.00000
    175      -9.0479      1.00000
    176      -9.0277      1.00000
    177      -9.0141      1.00000
    178      -8.9989      1.00000
    179      -8.9400      1.00000
    180      -8.8970      1.00000
    181      -8.7746      1.00000
    182      -8.6563      1.00000
    183      -8.5703      1.00000
    184      -8.4977      1.00000
    185      -8.4627      1.00000
    186      -8.2917      1.00000
    187      -8.2612      1.00000
    188      -8.1533      1.00000
    189      -7.6059      1.00000
    190      -7.5338      1.00000
    191      -7.4866      1.00000
    192       0.0281      1.00000
    193       0.1794      1.00000
    194       0.2060      1.00000
    195       0.2137      1.00000
    196       0.2615      1.00000
    197       0.2789      1.00000
    198       0.5689      1.00000
    199       0.8273      1.00000
    200       0.9308      1.00000
    201       0.9796      1.00000
    202       1.0519      1.00000
    203       1.0679      1.00000
    204       1.0909      1.00000
    205       1.1213      1.00000
    206       1.1492      1.00000
    207       1.1654      1.00000
    208       1.1826      1.00000
    209       1.2172      1.00000
    210       1.2199      1.00000
    211       1.2392      1.00000
    212       1.2473      1.00000
    213       1.2684      1.00000
    214       1.2924      1.00000
    215       1.2997      1.00000
    216       1.3188      1.00000
    217       1.3347      1.00000
    218       1.3504      1.00000
    219       1.3708      1.00000
    220       1.3829      1.00000
    221       1.4004      1.00000
    222       1.4231      1.00000
    223       1.4339      1.00000
    224       1.4437      1.00000
    225       1.4499      1.00000
    226       1.4734      1.00000
    227       1.5122      1.00000
    228       1.5384      1.00000
    229       1.5442      1.00000
    230       1.5610      1.00000
    231       1.5693      1.00000
    232       1.5799      1.00000
    233       1.5981      1.00000
    234       1.6242      1.00000
    235       1.6409      1.00000
    236       1.6692      1.00000
    237       1.6843      1.00000
    238       1.6879      1.00000
    239       1.6994      1.00000
    240       1.7382      1.00000
    241       1.7525      1.00000
    242       1.7850      1.00000
    243       1.7883      1.00000
    244       1.8025      1.00000
    245       1.8283      1.00000
    246       1.8434      1.00000
    247       1.8519      1.00000
    248       1.8603      1.00000
    249       1.9037      1.00000
    250       1.9271      1.00000
    251       1.9433      1.00000
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    253       1.9816      1.00000
    254       2.0010      1.00000
    255       2.0128      1.00000
    256       2.0458      1.00000
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    276       2.6770      1.00000
    277       2.7077      1.00000
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    279       2.7967      1.00000
    280       2.8249      1.00000
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    286       2.9955      1.00000
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    288       3.0204      1.00000
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    292       3.0864      1.00000
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    296       3.1835      1.00000
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    298       3.1956      1.00000
    299       3.2133      1.00000
    300       3.2397      1.00000
    301       3.2607      1.00000
    302       3.2790      1.00000
    303       3.2916      1.00000
    304       3.3081      1.00000
    305       3.3198      1.00000
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    307       3.3497      1.00000
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    333       3.7911      1.00000
    334       3.8146      1.00000
    335       3.8227      1.00000
    336       3.8465      1.00000
    337       3.8546      1.00000
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    362       4.4351      1.00000
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    381       8.0427      0.76392
    382       8.1017      0.17107
    383       8.1217      0.06501
    384       8.2510      0.00000
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    387       8.4070      0.00000
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    393       8.6480      0.00000
    394       8.6564      0.00000
    395       8.6630      0.00000
    396       8.6810      0.00000
    397       8.6975      0.00000
    398       8.7138      0.00000
    399       8.7225      0.00000
    400       8.7549      0.00000
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    402       8.7837      0.00000
    403       8.7959      0.00000
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    419       8.9551      0.00000
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    428       9.0339      0.00000
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    432       9.0609      0.00000
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    446       9.1705      0.00000
    447       9.1814      0.00000
    448       9.1843      0.00000
    449       9.1976      0.00000
    450       9.2009      0.00000
    451       9.2163      0.00000
    452       9.2266      0.00000
    453       9.2471      0.00000
    454       9.2708      0.00000
    455       9.2786      0.00000
    456       9.2911      0.00000
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    462       9.4473      0.00000
    463       9.4836      0.00000
    464       9.6118      0.00000
 Fermi energy:         8.0353990409

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.4593      1.00000
      2     -30.9663      1.00000
      3     -30.6588      1.00000
      4     -30.4731      1.00000
      5     -30.4391      1.00000
      6     -30.4066      1.00000
      7     -30.3766      1.00000
      8     -30.3529      1.00000
      9     -30.3300      1.00000
     10     -30.2639      1.00000
     11     -30.2453      1.00000
     12     -30.2199      1.00000
     13     -30.2052      1.00000
     14     -30.1897      1.00000
     15     -30.1749      1.00000
     16     -30.1663      1.00000
     17     -30.1596      1.00000
     18     -30.1288      1.00000
     19     -30.1187      1.00000
     20     -30.0991      1.00000
     21     -30.0845      1.00000
     22     -30.0480      1.00000
     23     -30.0454      1.00000
     24     -30.0256      1.00000
     25     -29.9995      1.00000
     26     -29.9152      1.00000
     27     -29.8852      1.00000
     28     -29.8464      1.00000
     29     -29.8045      1.00000
     30     -29.4850      1.00000
     31     -29.3306      1.00000
     32     -27.6583      1.00000
     33     -16.9367      1.00000
     34     -16.6108      1.00000
     35     -16.2443      1.00000
     36     -16.1971      1.00000
     37     -16.0570      1.00000
     38     -15.9732      1.00000
     39     -15.8402      1.00000
     40     -15.7892      1.00000
     41     -15.7155      1.00000
     42     -15.6669      1.00000
     43     -15.6117      1.00000
     44     -15.5210      1.00000
     45     -15.4839      1.00000
     46     -15.4403      1.00000
     47     -15.4138      1.00000
     48     -15.4104      1.00000
     49     -15.3603      1.00000
     50     -15.3344      1.00000
     51     -15.3053      1.00000
     52     -15.2909      1.00000
     53     -15.2687      1.00000
     54     -15.2429      1.00000
     55     -15.1822      1.00000
     56     -15.1676      1.00000
     57     -15.1532      1.00000
     58     -15.1492      1.00000
     59     -15.1315      1.00000
     60     -15.0988      1.00000
     61     -15.0596      1.00000
     62     -15.0351      1.00000
     63     -15.0021      1.00000
     64     -14.9390      1.00000
     65     -14.9059      1.00000
     66     -14.8860      1.00000
     67     -14.8325      1.00000
     68     -14.8252      1.00000
     69     -14.7235      1.00000
     70     -14.6459      1.00000
     71     -14.5475      1.00000
     72     -14.4705      1.00000
     73     -14.4658      1.00000
     74     -14.4571      1.00000
     75     -14.3640      1.00000
     76     -14.3476      1.00000
     77     -14.2963      1.00000
     78     -14.2385      1.00000
     79     -14.1457      1.00000
     80     -14.1381      1.00000
     81     -14.0900      1.00000
     82     -13.5472      1.00000
     83     -13.3376      1.00000
     84     -13.2993      1.00000
     85     -13.2468      1.00000
     86     -13.2255      1.00000
     87     -13.2067      1.00000
     88     -13.1425      1.00000
     89     -13.0723      1.00000
     90     -13.0086      1.00000
     91     -12.9161      1.00000
     92     -12.8683      1.00000
     93     -12.7871      1.00000
     94     -12.7514      1.00000
     95     -12.5358      1.00000
     96     -12.2790      1.00000
     97     -12.2138      1.00000
     98     -12.1753      1.00000
     99     -12.1305      1.00000
    100     -12.0952      1.00000
    101     -12.0133      1.00000
    102     -11.9948      1.00000
    103     -11.9498      1.00000
    104     -11.9433      1.00000
    105     -11.9080      1.00000
    106     -11.8777      1.00000
    107     -11.8112      1.00000
    108     -11.8068      1.00000
    109     -11.7761      1.00000
    110     -11.7286      1.00000
    111     -11.6982      1.00000
    112     -11.6747      1.00000
    113     -11.6561      1.00000
    114     -11.6310      1.00000
    115     -11.6150      1.00000
    116     -11.6080      1.00000
    117     -11.5898      1.00000
    118     -11.5734      1.00000
    119     -11.5619      1.00000
    120     -11.5441      1.00000
    121     -11.5315      1.00000
    122     -11.5246      1.00000
    123     -11.4972      1.00000
    124     -11.4793      1.00000
    125     -11.4748      1.00000
    126     -11.4720      1.00000
    127     -11.4526      1.00000
    128     -11.4415      1.00000
    129     -11.4223      1.00000
    130     -11.3971      1.00000
    131     -11.3574      1.00000
    132     -11.3479      1.00000
    133     -11.3278      1.00000
    134     -11.2972      1.00000
    135     -11.2484      1.00000
    136     -11.2269      1.00000
    137     -11.1760      1.00000
    138     -11.1601      1.00000
    139     -11.1290      1.00000
    140     -10.8813      1.00000
    141     -10.7084      1.00000
    142     -10.5996      1.00000
    143     -10.5061      1.00000
    144     -10.1217      1.00000
    145     -10.0594      1.00000
    146     -10.0242      1.00000
    147     -10.0167      1.00000
    148      -9.9827      1.00000
    149      -9.9646      1.00000
    150      -9.9140      1.00000
    151      -9.8931      1.00000
    152      -9.8584      1.00000
    153      -9.8426      1.00000
    154      -9.7861      1.00000
    155      -9.6921      1.00000
    156      -9.6412      1.00000
    157      -9.5719      1.00000
    158      -9.5293      1.00000
    159      -9.5122      1.00000
    160      -9.4740      1.00000
    161      -9.4596      1.00000
    162      -9.4168      1.00000
    163      -9.3955      1.00000
    164      -9.3635      1.00000
    165      -9.3189      1.00000
    166      -9.3058      1.00000
    167      -9.2828      1.00000
    168      -9.2372      1.00000
    169      -9.2181      1.00000
    170      -9.1827      1.00000
    171      -9.1493      1.00000
    172      -9.1377      1.00000
    173      -9.0980      1.00000
    174      -9.0934      1.00000
    175      -9.0482      1.00000
    176      -9.0270      1.00000
    177      -9.0141      1.00000
    178      -8.9969      1.00000
    179      -8.9388      1.00000
    180      -8.8978      1.00000
    181      -8.7734      1.00000
    182      -8.6555      1.00000
    183      -8.5721      1.00000
    184      -8.4960      1.00000
    185      -8.4629      1.00000
    186      -8.2924      1.00000
    187      -8.2611      1.00000
    188      -8.1499      1.00000
    189      -7.6057      1.00000
    190      -7.5336      1.00000
    191      -7.4836      1.00000
    192       0.0277      1.00000
    193       0.1789      1.00000
    194       0.2064      1.00000
    195       0.2135      1.00000
    196       0.2616      1.00000
    197       0.2790      1.00000
    198       0.5682      1.00000
    199       0.8275      1.00000
    200       0.9306      1.00000
    201       0.9780      1.00000
    202       1.0509      1.00000
    203       1.0681      1.00000
    204       1.0917      1.00000
    205       1.1213      1.00000
    206       1.1491      1.00000
    207       1.1649      1.00000
    208       1.1816      1.00000
    209       1.2172      1.00000
    210       1.2192      1.00000
    211       1.2390      1.00000
    212       1.2475      1.00000
    213       1.2678      1.00000
    214       1.2921      1.00000
    215       1.2997      1.00000
    216       1.3183      1.00000
    217       1.3350      1.00000
    218       1.3509      1.00000
    219       1.3702      1.00000
    220       1.3831      1.00000
    221       1.4004      1.00000
    222       1.4230      1.00000
    223       1.4337      1.00000
    224       1.4437      1.00000
    225       1.4503      1.00000
    226       1.4732      1.00000
    227       1.5123      1.00000
    228       1.5383      1.00000
    229       1.5437      1.00000
    230       1.5608      1.00000
    231       1.5690      1.00000
    232       1.5800      1.00000
    233       1.5991      1.00000
    234       1.6240      1.00000
    235       1.6405      1.00000
    236       1.6692      1.00000
    237       1.6840      1.00000
    238       1.6871      1.00000
    239       1.6988      1.00000
    240       1.7385      1.00000
    241       1.7525      1.00000
    242       1.7846      1.00000
    243       1.7886      1.00000
    244       1.8025      1.00000
    245       1.8282      1.00000
    246       1.8437      1.00000
    247       1.8519      1.00000
    248       1.8604      1.00000
    249       1.9036      1.00000
    250       1.9277      1.00000
    251       1.9435      1.00000
    252       1.9735      1.00000
    253       1.9819      1.00000
    254       2.0018      1.00000
    255       2.0125      1.00000
    256       2.0451      1.00000
    257       2.0628      1.00000
    258       2.0902      1.00000
    259       2.1124      1.00000
    260       2.1428      1.00000
    261       2.1715      1.00000
    262       2.1953      1.00000
    263       2.2198      1.00000
    264       2.2667      1.00000
    265       2.2853      1.00000
    266       2.3623      1.00000
    267       2.4036      1.00000
    268       2.4716      1.00000
    269       2.4897      1.00000
    270       2.5075      1.00000
    271       2.5487      1.00000
    272       2.5752      1.00000
    273       2.6069      1.00000
    274       2.6376      1.00000
    275       2.6655      1.00000
    276       2.6766      1.00000
    277       2.7077      1.00000
    278       2.7721      1.00000
    279       2.7960      1.00000
    280       2.8241      1.00000
    281       2.8302      1.00000
    282       2.9001      1.00000
    283       2.9227      1.00000
    284       2.9597      1.00000
    285       2.9896      1.00000
    286       2.9954      1.00000
    287       3.0029      1.00000
    288       3.0199      1.00000
    289       3.0338      1.00000
    290       3.0458      1.00000
    291       3.0717      1.00000
    292       3.0857      1.00000
    293       3.1223      1.00000
    294       3.1348      1.00000
    295       3.1643      1.00000
    296       3.1838      1.00000
    297       3.1877      1.00000
    298       3.1956      1.00000
    299       3.2129      1.00000
    300       3.2404      1.00000
    301       3.2604      1.00000
    302       3.2795      1.00000
    303       3.2912      1.00000
    304       3.3079      1.00000
    305       3.3198      1.00000
    306       3.3238      1.00000
    307       3.3495      1.00000
    308       3.3582      1.00000
    309       3.3768      1.00000
    310       3.3964      1.00000
    311       3.4059      1.00000
    312       3.4251      1.00000
    313       3.4299      1.00000
    314       3.4446      1.00000
    315       3.4682      1.00000
    316       3.4962      1.00000
    317       3.5131      1.00000
    318       3.5256      1.00000
    319       3.5432      1.00000
    320       3.5590      1.00000
    321       3.5661      1.00000
    322       3.5872      1.00000
    323       3.6108      1.00000
    324       3.6369      1.00000
    325       3.6529      1.00000
    326       3.6602      1.00000
    327       3.6854      1.00000
    328       3.6975      1.00000
    329       3.7151      1.00000
    330       3.7299      1.00000
    331       3.7479      1.00000
    332       3.7501      1.00000
    333       3.7906      1.00000
    334       3.8153      1.00000
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    336       3.8467      1.00000
    337       3.8552      1.00000
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    340       3.9039      1.00000
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    343       3.9531      1.00000
    344       3.9738      1.00000
    345       3.9906      1.00000
    346       4.0121      1.00000
    347       4.0295      1.00000
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    349       4.0606      1.00000
    350       4.0749      1.00000
    351       4.1004      1.00000
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    379       4.9039      1.00000
    380       4.9469      1.00000
    381       7.9983      0.85284
    382       8.0766      0.12203
    383       8.1047      0.02503
    384       8.1671      0.00010
    385       8.2437      0.00000
    386       8.3176      0.00000
    387       8.4164      0.00000
    388       8.4384      0.00000
    389       8.5500      0.00000
    390       8.5967      0.00000
    391       8.6280      0.00000
    392       8.6347      0.00000
    393       8.6626      0.00000
    394       8.6986      0.00000
    395       8.7053      0.00000
    396       8.7336      0.00000
    397       8.7512      0.00000
    398       8.7543      0.00000
    399       8.7695      0.00000
    400       8.7795      0.00000
    401       8.7910      0.00000
    402       8.8098      0.00000
    403       8.8192      0.00000
    404       8.8289      0.00000
    405       8.8362      0.00000
    406       8.8520      0.00000
    407       8.8539      0.00000
    408       8.8717      0.00000
    409       8.8803      0.00000
    410       8.8855      0.00000
    411       8.8927      0.00000
    412       8.9042      0.00000
    413       8.9160      0.00000
    414       8.9225      0.00000
    415       8.9307      0.00000
    416       8.9345      0.00000
    417       8.9388      0.00000
    418       8.9538      0.00000
    419       8.9593      0.00000
    420       8.9632      0.00000
    421       8.9740      0.00000
    422       8.9846      0.00000
    423       8.9880      0.00000
    424       8.9932      0.00000
    425       8.9948      0.00000
    426       8.9971      0.00000
    427       9.0157      0.00000
    428       9.0299      0.00000
    429       9.0369      0.00000
    430       9.0485      0.00000
    431       9.0528      0.00000
    432       9.0564      0.00000
    433       9.0616      0.00000
    434       9.0680      0.00000
    435       9.0744      0.00000
    436       9.0813      0.00000
    437       9.0893      0.00000
    438       9.0934      0.00000
    439       9.1105      0.00000
    440       9.1114      0.00000
    441       9.1170      0.00000
    442       9.1304      0.00000
    443       9.1456      0.00000
    444       9.1624      0.00000
    445       9.1674      0.00000
    446       9.1767      0.00000
    447       9.1853      0.00000
    448       9.1925      0.00000
    449       9.1976      0.00000
    450       9.2123      0.00000
    451       9.2174      0.00000
    452       9.2279      0.00000
    453       9.2516      0.00000
    454       9.2549      0.00000
    455       9.2785      0.00000
    456       9.2952      0.00000
    457       9.3160      0.00000
    458       9.3285      0.00000
    459       9.3378      0.00000
    460       9.3963      0.00000
    461       9.4181      0.00000
    462       9.4432      0.00000
    463       9.4725      0.00000
    464       9.5477      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.721 -16.295   0.027   0.029   0.025  -0.021  -0.022  -0.015
-16.295   8.048  -0.012  -0.013  -0.013   0.010   0.011   0.010
  0.027  -0.012  10.552  -0.002   0.001  -5.303   0.003   0.000
  0.029  -0.013  -0.002  10.551   0.007   0.003  -5.301  -0.006
  0.025  -0.013   0.001   0.007  10.551   0.000  -0.006  -5.303
 -0.021   0.010  -5.303   0.003   0.000  14.046  -0.003  -0.000
 -0.022   0.011   0.003  -5.301  -0.006  -0.003  14.044   0.005
 -0.015   0.010   0.000  -0.006  -5.303  -0.000   0.005  14.047
  0.000  -0.000   0.008   0.000   0.007  -0.003  -0.000  -0.005
 -0.001   0.000   0.008   0.007   0.000  -0.005  -0.004  -0.000
 -0.000   0.000  -0.004   0.010  -0.004   0.003  -0.007   0.002
  0.004  -0.001   0.000   0.008   0.008  -0.000  -0.003  -0.005
 -0.000   0.000  -0.008  -0.000   0.007   0.005  -0.000  -0.003
 -0.000   0.000  -0.015  -0.000  -0.014   0.007   0.000   0.010
  0.003  -0.001  -0.016  -0.014  -0.000   0.010   0.009   0.000
  0.001  -0.000   0.009  -0.019   0.008  -0.006   0.013  -0.004
 -0.008   0.003  -0.000  -0.015  -0.015   0.000   0.007   0.010
  0.000  -0.000   0.015   0.000  -0.014  -0.011   0.000   0.007
  0.003  -0.002   0.012   0.000  -0.002  -0.004   0.000   0.001
 -0.001   0.001   0.001  -0.001  -0.002   0.001   0.001   0.001
  0.003  -0.002   0.008  -0.003   0.001  -0.002   0.000  -0.000
 -0.005   0.003   0.002  -0.016  -0.000  -0.001   0.004  -0.001
  0.001  -0.000   0.001  -0.002   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.000  -0.000   0.002
 -0.001   0.001   0.000  -0.001  -0.011  -0.001   0.000   0.003
  0.003  -0.002   0.012   0.000  -0.002  -0.003   0.000   0.001
 -0.001   0.001   0.001  -0.001  -0.002   0.001   0.001   0.001
  0.003  -0.002   0.008  -0.003   0.001  -0.002   0.000  -0.000
 -0.005   0.003   0.002  -0.015  -0.000  -0.001   0.004  -0.001
  0.001  -0.000   0.001  -0.002   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.003   0.001  -0.001  -0.001  -0.000   0.002
 -0.001   0.001   0.000  -0.001  -0.011  -0.001   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.722 -16.296   0.027   0.029   0.025  -0.021  -0.022  -0.015
-16.296   8.049  -0.012  -0.013  -0.013   0.010   0.011   0.010
  0.027  -0.012  10.552  -0.002   0.001  -5.304   0.003   0.000
  0.029  -0.013  -0.002  10.551   0.007   0.003  -5.302  -0.007
  0.025  -0.013   0.001   0.007  10.553   0.000  -0.007  -5.304
 -0.021   0.010  -5.304   0.003   0.000  14.047  -0.003  -0.000
 -0.022   0.011   0.003  -5.302  -0.007  -0.003  14.045   0.006
 -0.015   0.010   0.000  -0.007  -5.304  -0.000   0.006  14.047
  0.000  -0.000   0.008   0.000   0.007  -0.003  -0.000  -0.005
 -0.001   0.000   0.008   0.007   0.000  -0.005  -0.004  -0.000
 -0.001   0.000  -0.004   0.010  -0.004   0.003  -0.007   0.002
  0.004  -0.002   0.000   0.008   0.008  -0.000  -0.003  -0.005
  0.000  -0.000  -0.008  -0.000   0.007   0.005  -0.000  -0.003
 -0.000   0.000  -0.015  -0.000  -0.014   0.007   0.000   0.010
  0.003  -0.001  -0.015  -0.014  -0.000   0.010   0.009   0.000
  0.001  -0.000   0.009  -0.019   0.008  -0.006   0.013  -0.004
 -0.009   0.003  -0.000  -0.015  -0.015   0.000   0.007   0.010
 -0.000   0.000   0.015   0.000  -0.014  -0.011   0.000   0.007
  0.003  -0.002   0.012   0.000  -0.002  -0.003   0.000   0.001
 -0.001   0.001   0.001  -0.001  -0.002   0.001   0.001   0.001
  0.003  -0.002   0.008  -0.003   0.000  -0.002   0.001  -0.000
 -0.005   0.003   0.002  -0.015  -0.000  -0.000   0.004  -0.001
  0.000  -0.000   0.000  -0.002   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.000  -0.000   0.002
 -0.001   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.003
  0.003  -0.002   0.012   0.000  -0.002  -0.003   0.000   0.001
 -0.001   0.001   0.001  -0.001  -0.002   0.001   0.001   0.001
  0.003  -0.002   0.008  -0.003   0.000  -0.002   0.001  -0.000
 -0.005   0.003   0.002  -0.015  -0.000  -0.000   0.004  -0.001
  0.000  -0.000   0.000  -0.002   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.000  -0.000   0.002
 -0.001   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.906  -0.296   0.003   0.003   0.003   0.000   0.000   0.001   0.000   0.002   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.296   0.969   0.033   0.030   0.026  -0.012  -0.012  -0.007   0.011  -0.015  -0.009   0.053   0.001   0.003  -0.002  -0.002
  0.003   0.033   2.060  -0.001   0.000  -0.082   0.001  -0.000   0.014   0.024   0.005  -0.006   0.005  -0.001   0.001   0.001
  0.003   0.030  -0.001   2.059   0.001   0.001  -0.082  -0.001  -0.005   0.025  -0.012   0.008  -0.001  -0.000   0.001  -0.002
  0.003   0.026   0.000   0.001   2.061  -0.000  -0.001  -0.083   0.021  -0.005  -0.009   0.023   0.007   0.001  -0.000  -0.000
  0.000  -0.012  -0.082   0.001  -0.000   0.019  -0.000   0.000  -0.007  -0.014  -0.002   0.003  -0.002  -0.001  -0.003  -0.000
  0.000  -0.012   0.001  -0.082  -0.001  -0.000   0.019   0.001   0.002  -0.014   0.004  -0.003   0.000   0.000  -0.003   0.001
  0.001  -0.007  -0.000  -0.001  -0.083   0.000   0.001   0.019  -0.012   0.003   0.003  -0.014  -0.001  -0.002   0.001   0.000
  0.000   0.011   0.014  -0.005   0.021  -0.007   0.002  -0.012   0.811   0.053   0.007  -0.003  -0.021   0.162   0.011   0.001
  0.002  -0.015   0.024   0.025  -0.005  -0.014  -0.014   0.003   0.053   0.799   0.003   0.017   0.010   0.011   0.159   0.000
  0.001  -0.009   0.005  -0.012  -0.009  -0.002   0.004   0.003   0.007   0.003   0.284  -0.015   0.002   0.001   0.000   0.052
 -0.000   0.053  -0.006   0.008   0.023   0.003  -0.003  -0.014  -0.003   0.017  -0.015   0.802   0.007   0.000   0.005  -0.003
 -0.000   0.001   0.005  -0.001   0.007  -0.002   0.000  -0.001  -0.021   0.010   0.002   0.007   0.285  -0.004   0.002   0.000
 -0.000   0.003  -0.001  -0.000   0.001  -0.001   0.000  -0.002   0.162   0.011   0.001   0.000  -0.004   0.034   0.003   0.000
 -0.000  -0.002   0.001   0.001  -0.000  -0.003  -0.003   0.001   0.011   0.159   0.000   0.005   0.002   0.003   0.034   0.000
 -0.000  -0.002   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.001   0.000   0.052  -0.003   0.000   0.000   0.000   0.010
  0.001   0.010  -0.000  -0.001   0.001   0.001  -0.000  -0.003   0.000   0.004  -0.003   0.160   0.002   0.000   0.001  -0.001
 -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000  -0.000  -0.004   0.003   0.000   0.002   0.052  -0.001   0.001   0.000
 -0.001   0.234   0.260   0.009  -0.029  -0.173  -0.003   0.011   0.109   0.188  -0.026  -0.016   0.122   0.020   0.038  -0.006
  0.002  -0.106   0.035   0.014  -0.010  -0.042  -0.017  -0.002   0.544   0.135   0.039   0.509   0.064   0.117   0.027   0.007
 -0.006   0.200   0.186  -0.032   0.012  -0.126   0.004  -0.008  -0.005   0.025   0.138  -0.003  -0.003  -0.004   0.005   0.026
  0.006  -0.349   0.026  -0.335  -0.027  -0.008   0.218   0.030   0.086  -0.195   0.141  -0.093   0.004   0.018  -0.039   0.025
  0.006   0.014   0.011   0.002   0.182  -0.008  -0.006  -0.127   0.153  -0.005   0.029   0.028   0.002   0.031  -0.001   0.005
  0.005  -0.003   0.040   0.008   0.009  -0.011  -0.003  -0.007   0.057   0.040   0.001  -0.007   0.162   0.011   0.007   0.000
 -0.004  -0.121  -0.026  -0.012  -0.252   0.019   0.015   0.172  -0.114   0.093   0.058  -0.197   0.044  -0.024   0.020   0.010
  0.002  -0.256  -0.328  -0.007   0.036   0.196   0.003  -0.013  -0.123  -0.210   0.025   0.018  -0.134  -0.022  -0.041   0.006
 -0.002   0.115  -0.050  -0.017   0.013   0.048   0.018   0.001  -0.592  -0.153  -0.043  -0.549  -0.071  -0.126  -0.029  -0.008
  0.007  -0.221  -0.235   0.036  -0.015   0.143  -0.005   0.009   0.000  -0.027  -0.152   0.003   0.001   0.003  -0.006  -0.028
 -0.008   0.387  -0.032   0.421   0.039   0.010  -0.247  -0.034  -0.095   0.216  -0.161   0.109  -0.005  -0.019   0.043  -0.028
 -0.006  -0.022  -0.014  -0.005  -0.231   0.009   0.007   0.144  -0.170   0.006  -0.032  -0.031  -0.002  -0.034   0.001  -0.005
 -0.005   0.004  -0.045  -0.009  -0.011   0.012   0.003   0.008  -0.063  -0.045  -0.002   0.009  -0.177  -0.012  -0.008  -0.000
  0.003   0.142   0.031   0.019   0.319  -0.021  -0.018  -0.196   0.123  -0.101  -0.065   0.220  -0.049   0.026  -0.021  -0.011
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.001  -0.004  -0.002  -0.001  -0.002   0.001   0.000   0.000   0.001  -0.004   0.001  -0.002  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.001   0.001   0.000   0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000  -0.000  -0.000   0.000
 -0.000   0.003  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001  -0.002   0.001  -0.000   0.000  -0.000
 -0.000   0.003   0.000   0.001  -0.000  -0.001   0.000   0.000  -0.002   0.002  -0.001  -0.001   0.002  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.000   0.001  -0.002   0.000  -0.000   0.000
  0.000  -0.002  -0.001  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.001   0.002  -0.001  -0.001   0.000  -0.000   0.000
  0.000   0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.001   0.002  -0.002   0.001   0.000  -0.000   0.000  -0.000
 -0.001   0.004   0.001   0.001   0.002  -0.001  -0.000  -0.000  -0.001   0.004  -0.001   0.002   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.001  -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000
  0.000  -0.003   0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.001   0.002  -0.001   0.000  -0.000   0.000
  0.000  -0.003  -0.000  -0.001   0.000   0.001  -0.000  -0.000   0.002  -0.002   0.001   0.001  -0.002   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000   0.001  -0.000  -0.001   0.002  -0.000   0.000  -0.000
 -0.000   0.002   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.001   0.001  -0.002   0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001  -0.002   0.002  -0.001  -0.001   0.000  -0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -33.51     11.67
 species Ce NT=   1 L=   0     0.990    -0.095
 species Ce NT=   1 L=   1     0.969    -0.000
 species Ce NT=   1 L=   2     0.726    -0.774
 species Ce NT=   1 L=   3     0.978     0.982
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.039   5.850   0.989   0.804   9.683
    2        2.033   5.845   0.962   0.762   9.603
    3        2.038   5.853   1.000   0.811   9.703
    4        2.034   5.847   0.951   0.777   9.609
    5        2.031   5.846   0.936   0.764   9.577
    6        2.032   5.843   0.926   0.737   9.538
    7        2.037   5.848   0.952   0.779   9.616
    8        2.031   5.842   0.953   0.785   9.612
    9        2.051   5.823   0.915   0.662   9.452
   10        2.031   5.842   0.933   0.771   9.578
   11        2.030   5.845   0.927   0.743   9.545
   12        2.039   5.852   1.005   0.823   9.719
   13        2.036   5.848   0.958   0.768   9.611
   14        2.040   5.844   0.916   0.699   9.498
   15        2.036   5.841   0.966   0.801   9.644
   16        2.031   5.841   0.957   0.789   9.619
   17        2.090   5.782   1.537   1.083  10.492
   18        2.030   5.846   0.947   0.776   9.598
   19        2.034   5.851   0.981   0.806   9.671
   20        2.084   5.827   1.004   2.452  11.367
   21        2.057   5.830   1.016   0.730   9.633
   22        2.039   5.848   0.958   0.772   9.616
   23        2.032   5.849   0.979   0.814   9.674
   24        2.034   5.846   0.925   0.735   9.539
   25        2.038   5.850   0.962   0.755   9.606
   26        2.032   5.848   0.983   0.793   9.655
   27        2.030   5.842   0.945   0.783   9.600
   28        2.096   5.819   0.777   0.412   9.103
   29        2.035   5.849   0.978   0.813   9.675
   30        2.030   5.841   0.945   0.796   9.612
   31        2.068   5.839   0.961   0.873   9.742
   32        2.028   5.840   0.928   0.815   9.610
   33        1.575   3.484   0.000   0.000   5.058
   34        1.597   3.591   0.000   0.000   5.188
   35        1.578   3.483   0.000   0.000   5.061
   36        1.580   3.534   0.000   0.000   5.114
   37        1.579   3.513   0.000   0.000   5.092
   38        1.576   3.457   0.000   0.000   5.034
   39        1.581   3.543   0.000   0.000   5.124
   40        1.579   3.517   0.000   0.000   5.097
   41        1.580   3.522   0.000   0.000   5.102
   42        1.580   3.542   0.000   0.000   5.123
   43        1.576   3.504   0.000   0.000   5.080
   44        1.578   3.517   0.000   0.000   5.095
   45        1.580   3.537   0.000   0.000   5.117
   46        1.579   3.528   0.000   0.000   5.108
   47        1.581   3.517   0.000   0.000   5.098
   48        1.580   3.510   0.000   0.000   5.090
   49        1.580   3.520   0.000   0.000   5.100
   50        1.576   3.499   0.000   0.000   5.075
   51        1.576   3.484   0.000   0.000   5.060
   52        1.582   3.512   0.000   0.000   5.093
   53        1.576   3.496   0.000   0.000   5.073
   54        1.577   3.503   0.000   0.000   5.080
   55        1.577   3.512   0.000   0.000   5.090
   56        1.577   3.504   0.000   0.000   5.082
   57        1.581   3.488   0.000   0.000   5.068
   58        1.578   3.499   0.000   0.000   5.077
   59        1.577   3.520   0.000   0.000   5.097
   60        1.575   3.492   0.000   0.000   5.067
   61        1.578   3.512   0.000   0.000   5.091
   62        1.579   3.521   0.000   0.000   5.099
   63        1.579   3.519   0.000   0.000   5.098
   64        1.581   3.547   0.000   0.000   5.128
   65        1.581   3.527   0.000   0.000   5.108
   66        1.575   3.490   0.000   0.000   5.066
   67        1.577   3.503   0.000   0.000   5.079
   68        1.581   3.516   0.000   0.000   5.097
   69        1.576   3.507   0.000   0.000   5.084
   70        1.581   3.530   0.000   0.000   5.111
   71        1.574   3.457   0.000   0.000   5.031
   72        1.578   3.511   0.000   0.000   5.089
   73        1.577   3.501   0.000   0.000   5.078
   74        1.581   3.539   0.000   0.000   5.120
   75        1.580   3.520   0.000   0.000   5.100
   76        1.581   3.532   0.000   0.000   5.113
   77        1.599   3.592   0.000   0.000   5.191
   78        1.578   3.509   0.000   0.000   5.087
   79        1.579   3.477   0.000   0.000   5.056
   80        1.589   3.588   0.000   0.000   5.177
   81        1.577   3.506   0.000   0.000   5.083
   82        1.577   3.458   0.000   0.000   5.035
   83        1.575   3.448   0.000   0.000   5.023
   84        1.584   3.556   0.000   0.000   5.141
   85        1.577   3.501   0.000   0.000   5.078
   86        1.577   3.506   0.000   0.000   5.083
   87        1.577   3.510   0.000   0.000   5.087
   88        1.577   3.512   0.000   0.000   5.089
   89        1.580   3.528   0.000   0.000   5.108
   90        1.580   3.512   0.000   0.000   5.092
   91        1.582   3.538   0.000   0.000   5.120
   92        1.579   3.519   0.000   0.000   5.098
   93        1.583   3.512   0.000   0.000   5.094
   94        1.578   3.500   0.000   0.000   5.078
   95        1.576   3.487   0.000   0.000   5.062
--------------------------------------------------
tot        164.820 408.238  31.071  26.483 630.613



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000   0.000  -0.000  -0.001  -0.001
    2        0.000   0.000   0.000   0.001   0.001
    3       -0.000   0.000   0.000  -0.000  -0.000
    4        0.000   0.000   0.000   0.003   0.003
    5        0.000  -0.000  -0.000   0.001   0.001
    6        0.001  -0.000  -0.000   0.003   0.003
    7       -0.000   0.000  -0.000   0.003   0.002
    8       -0.000  -0.000  -0.000  -0.001  -0.001
    9       -0.001  -0.000   0.001   0.001   0.001
   10       -0.000   0.000   0.000   0.001   0.001
   11        0.000   0.000   0.000   0.001   0.001
   12        0.000   0.000   0.000  -0.001  -0.000
   13        0.000   0.000   0.000   0.007   0.008
   14        0.000   0.000   0.000   0.001   0.001
   15        0.000  -0.000   0.000   0.006   0.006
   16       -0.000   0.000  -0.000  -0.002  -0.003
   17       -0.000  -0.000  -0.000  -0.002  -0.003
   18        0.000   0.000   0.000   0.001   0.001
   19       -0.000  -0.000  -0.000  -0.000  -0.000
   20       -0.002  -0.000  -0.002  -0.037  -0.041
   21       -0.002  -0.001  -0.000   0.001  -0.002
   22        0.000  -0.000   0.000   0.003   0.003
   23       -0.000   0.000   0.000  -0.000   0.000
   24        0.001   0.000   0.000  -0.005  -0.003
   25        0.000  -0.000   0.000   0.000   0.000
   26       -0.000   0.000   0.000  -0.000  -0.000
   27        0.000  -0.000   0.000   0.010   0.010
   28       -0.001  -0.000  -0.000   0.001   0.000
   29       -0.000  -0.000  -0.000   0.003   0.003
   30        0.000   0.000  -0.000   0.006   0.006
   31        0.000   0.001  -0.000   0.002   0.003
   32       -0.001   0.000  -0.001   0.000  -0.001
   33       -0.000   0.000   0.000   0.000   0.000
   34       -0.000  -0.001   0.000   0.000  -0.001
   35        0.000   0.001   0.000   0.000   0.001
   36       -0.000  -0.000   0.000   0.000  -0.000
   37       -0.000  -0.000   0.000   0.000  -0.000
   38       -0.000  -0.001   0.000   0.000  -0.001
   39       -0.000  -0.000   0.000   0.000  -0.000
   40        0.000  -0.000   0.000   0.000  -0.000
   41        0.000   0.001   0.000   0.000   0.001
   42       -0.000   0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000   0.000
   45        0.000   0.001   0.000   0.000   0.001
   46        0.000   0.001   0.000   0.000   0.001
   47        0.000   0.000   0.000   0.000   0.000
   48       -0.000  -0.001   0.000   0.000  -0.001
   49       -0.000  -0.000   0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000   0.000
   51       -0.000   0.000   0.000   0.000   0.000
   52        0.000   0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56       -0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58        0.000  -0.000   0.000   0.000  -0.000
   59       -0.000   0.001   0.000   0.000   0.001
   60       -0.000  -0.000   0.000   0.000  -0.000
   61       -0.000  -0.000   0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000   0.000
   63       -0.000  -0.000   0.000   0.000  -0.000
   64       -0.000  -0.000   0.000   0.000  -0.001
   65       -0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68       -0.000   0.000   0.000   0.000   0.000
   69       -0.000  -0.001   0.000   0.000  -0.001
   70        0.000  -0.000   0.000   0.000  -0.000
   71        0.000   0.001   0.000   0.000   0.001
   72       -0.000  -0.000   0.000   0.000  -0.000
   73       -0.000  -0.000   0.000   0.000  -0.000
   74       -0.000   0.001   0.000   0.000   0.001
   75       -0.000  -0.000   0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000   0.000  -0.000
   78        0.000  -0.000   0.000   0.000  -0.000
   79       -0.000   0.000   0.000   0.000   0.000
   80        0.000   0.001   0.000   0.000   0.001
   81       -0.000  -0.000   0.000   0.000  -0.001
   82       -0.000  -0.001   0.000   0.000  -0.001
   83       -0.000  -0.001   0.000   0.000  -0.001
   84       -0.000  -0.002   0.000   0.000  -0.002
   85        0.000   0.000   0.000   0.000   0.000
   86       -0.000   0.000   0.000   0.000   0.000
   87       -0.000   0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89       -0.000  -0.002   0.000   0.000  -0.002
   90        0.000   0.002   0.000   0.000   0.002
   91       -0.000   0.000   0.000   0.000   0.000
   92        0.000  -0.000   0.000   0.000  -0.000
   93        0.000  -0.000   0.000   0.000  -0.000
   94        0.000   0.001   0.000   0.000   0.001
   95       -0.000  -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot         -0.003   0.000  -0.002   0.005  -0.000

    CHARGE:  cpu time      0.0768: real time      0.0768
    FORLOC:  cpu time      0.0147: real time      0.0147
    FORHF :  cpu time     56.2917: real time     56.3229
    FORNL :  cpu time      0.6430: real time      0.6430
    STRESS:  cpu time      1.9456: real time      1.9470
    FORCOR:  cpu time      0.2773: real time      0.2773
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18308.69865-18272.64209-18216.70272  -156.82817  -151.35209   138.37307
  Hartree  3640.32773  3669.80037  3711.65511   -73.42478   -54.19991    70.94480
  E(xc)   -2772.45832 -2772.63569 -2772.95530    -0.56316    -0.21221     0.41044
  Local   -1548.61432 -1623.08456 -1720.73780   220.03211   205.66546  -205.93002
  n-local   725.67358   730.40709   734.85732    12.56448     2.00622    -5.44515
  augment  -569.33469  -565.33823  -561.24099     3.58080    -0.71588    -2.23635
  Kinetic 15528.28544 15530.77082 15527.64281    -6.31272    -3.99031     0.46161
  Fock     -975.46287  -977.52258  -978.81026     0.59227     2.47783    -0.90447
  -------------------------------------------------------------------------------------
  Total      79.88999    79.92722    83.88025    -0.35918    -0.32088    -4.32606
  in kB     103.57112   103.61938   108.74418    -0.46564    -0.41600    -5.60839
  external pressure =      105.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.135E+02 -.523E+02 -.503E+02   -.169E+02 0.556E+02 0.510E+02   0.626E+00 0.975E+00 0.108E+01   0.200E+01 -.341E+01 -.894E+00
   0.356E+02 -.401E+02 -.375E+02   -.352E+02 0.400E+02 0.389E+02   -.156E+00 0.243E+00 -.300E+00   -.122E+01 0.683E+00 -.367E+00
   0.304E+02 -.362E+02 -.112E+02   -.282E+02 0.394E+02 0.142E+02   -.353E+00 0.612E-01 -.174E+00   -.155E+01 -.277E+01 -.147E+01
   -.560E+02 -.549E+01 -.205E+02   0.588E+02 0.101E+02 0.211E+02   0.581E+00 -.300E+00 0.349E+00   -.212E+01 -.375E+01 -.480E+00
   -.190E+02 -.492E+02 -.657E+02   0.190E+02 0.479E+02 0.659E+02   -.524E+00 -.263E+00 -.209E+00   0.103E+01 0.802E+00 -.116E+00
   0.374E+02 0.410E+02 -.899E+02   -.391E+02 -.464E+02 0.926E+02   0.589E+00 0.256E+00 -.296E+00   0.217E+01 0.358E+01 -.169E+01
   -.228E+01 0.438E+02 -.232E+02   0.251E+01 -.438E+02 0.263E+02   0.722E+00 -.311E-01 0.113E-01   -.964E+00 -.687E+00 -.220E+01
   -.238E+02 -.569E+02 0.980E+01   0.227E+02 0.698E+02 -.450E+01   -.299E-01 0.102E+01 -.919E+00   0.121E+01 -.133E+02 -.446E+01
   0.121E+03 -.179E+03 -.116E+03   -.128E+03 0.179E+03 0.121E+03   -.721E+00 0.119E+01 0.142E+01   0.810E+01 -.115E+01 -.766E+01
   0.594E+02 0.524E+02 -.109E+01   -.589E+02 -.559E+02 0.432E+01   0.115E+00 -.216E+00 -.753E+00   -.878E+00 0.294E+01 -.205E+01
   0.536E+02 -.488E+02 0.500E+02   -.580E+02 0.623E+02 -.518E+02   -.735E+00 0.588E+00 0.126E+00   0.513E+01 -.135E+02 0.498E+00
   0.301E+02 -.783E+02 0.675E+02   -.281E+02 0.784E+02 -.697E+02   0.388E+00 0.810E+00 -.670E-01   -.174E+01 -.280E+00 0.603E+00
   0.257E+01 0.926E+01 -.116E+02   -.322E+00 -.378E+01 0.898E+01   0.342E-02 -.643E+00 0.291E+00   -.170E+01 -.450E+01 0.167E+01
   -.451E+02 -.909E+01 -.369E+02   0.462E+02 0.462E+01 0.367E+02   0.838E+00 0.681E+00 0.962E+00   -.205E+01 0.365E+01 -.797E+00
   0.293E+02 0.510E+02 -.540E+02   -.294E+02 -.490E+02 0.546E+02   -.132E+01 -.444E+00 0.119E+01   0.859E+00 -.585E+00 -.144E+01
   -.170E+02 -.127E+02 -.461E+02   0.260E+02 0.120E+02 0.554E+02   -.107E+01 -.398E+00 0.139E+01   -.867E+01 0.398E+00 -.987E+01
   -.346E+03 0.210E+03 -.904E+02   0.345E+03 -.224E+03 0.915E+02   0.595E+01 -.426E+01 0.965E+00   -.595E+00 0.154E+02 -.374E+01
   0.431E+02 0.835E+02 -.878E+01   -.418E+02 -.838E+02 0.753E+01   -.174E-01 0.188E+00 0.581E+00   -.104E+01 0.478E+00 0.129E+01
   -.340E+02 0.291E+01 0.247E+02   0.405E+02 0.121E+02 -.246E+02   0.313E+00 0.110E+00 -.575E+00   -.684E+01 -.148E+02 0.133E+00
   -.111E+03 -.146E+03 0.142E+03   0.110E+03 0.148E+03 -.143E+03   -.768E+00 -.274E+00 0.302E+00   0.866E+00 -.261E+01 0.173E+01
   0.123E+03 0.192E+03 0.183E+03   -.126E+03 -.202E+03 -.186E+03   -.805E+00 -.296E+01 -.142E+01   0.418E+01 0.122E+02 0.384E+01
   -.278E+02 0.243E+02 0.307E+02   0.300E+02 -.231E+02 -.342E+02   0.435E+00 -.195E+00 -.352E+00   -.192E+01 -.280E+00 0.203E+01
   0.150E+02 0.256E+01 -.107E+02   -.184E+02 0.135E+02 0.407E+01   -.324E+00 -.353E+00 0.312E+00   0.227E+01 -.155E+02 0.666E+01
   0.500E+02 -.511E+02 0.256E+02   -.594E+02 0.505E+02 -.328E+02   -.744E+00 0.583E-01 -.156E+00   0.995E+01 0.101E+01 0.846E+01
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   -.130E+02 -.109E+02 -.999E+01   0.147E+02 0.138E+02 0.601E+01   -.357E+00 -.645E+00 0.372E+00   -.157E+01 -.236E+01 0.376E+01
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   0.217E+02 -.531E+02 -.131E+03   -.280E+02 0.555E+02 0.136E+03   0.234E+01 -.234E+01 -.269E+01   0.404E+01 0.325E+00 -.165E+01
   0.175E+02 0.342E+02 -.171E+02   -.160E+02 -.357E+02 0.175E+02   -.156E+01 0.132E+01 0.972E+00   -.759E-01 0.439E+00 -.131E+01
   -.108E+02 0.977E+01 0.783E+01   0.109E+02 -.858E+01 -.815E+01   0.570E+00 -.431E+00 0.886E+00   -.515E+00 -.118E+01 -.938E+00
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   0.515E+01 -.365E+02 -.132E+02   -.794E+01 0.399E+02 0.115E+02   0.287E+00 -.150E+01 -.844E+00   0.256E+01 -.168E+01 0.220E+01
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   -.989E+01 0.366E+01 -.862E+01   0.108E+02 -.356E+01 0.833E+01   0.897E-02 0.795E+00 -.712E+00   -.835E+00 -.555E+00 0.104E+01
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 -----------------------------------------------------------------------------------------------
   0.926E+01 0.431E+02 -.224E+02   -.590E-12 0.345E-12 0.814E-12   0.105E+02 -.147E+02 0.251E+01   -.228E+02 -.244E+02 0.188E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.41934     -0.00877     -0.10568        -0.580032      1.245172      1.234152
      8.09971      2.68342     -0.09278        -1.000431      0.939817      0.606643
      8.07784      0.02734      2.56421         0.168297      0.506909      1.286468
     -0.00775      0.04649     10.59940         1.554670      0.546845      0.535891
      2.69954      2.76349      0.00451         0.348603     -0.852566     -0.221018
      5.29578      5.41194      0.02879         1.361372     -1.523717      0.591302
      8.05486      8.12628     10.65863         0.226300     -0.811354      0.927208
      2.69142     10.65980      2.67239         0.106854      1.038127     -0.385975
      5.40776      2.54636      2.57265         0.725878      0.461338     -0.244003
      8.09058      5.40844      2.65971        -0.274242     -0.933202      0.204077
      5.41126     10.66673      5.35124        -0.188139      0.744915     -1.279958
      7.99462      2.63757      5.34023         0.862228      0.833927     -1.681795
      8.05655      0.06537      7.96216         0.567362      0.160192     -0.551468
     -0.01363      5.36228     -0.00070         0.114761      0.062645      0.243704
      2.80893      8.05452      0.02404        -1.003858      0.946901      0.654311
      0.10544      2.70984      2.57189        -1.054371     -0.857933      1.314910
      2.26205      5.65658      2.97552         6.295159     -4.834419     -1.123130
      5.40578      8.01204      2.64426         0.222752      0.488581      0.793890
     -0.01326      0.05045      5.32475         0.078823      0.290577     -0.533287
      2.63585      2.63002      5.41579        -1.254394     -1.275144      0.624756
      5.43522      5.55606      5.52055         0.000985     -1.331366     -1.262827
      8.03940      8.06676      5.38463         0.814375      0.601101     -1.945321
      2.75438      0.07349      8.05240        -1.562932      0.013688      0.495134
      5.38863      2.70319      7.95132        -0.384932      0.487965      1.116914
      7.99428      5.41298      8.07805         0.310454     -1.023770      0.450449
     -0.06883      8.22216      2.61682        -0.361833     -0.185224      0.888711
     -0.10043      5.42099      5.49557        -0.882167     -0.780423     -0.578657
      2.71850      8.15476      5.44215        -1.098510      1.157435      0.440408
     -0.04998      2.77557      8.02023         0.943417     -0.628563     -0.320878
      2.64595      5.45155      8.06962        -0.230911     -0.909561      0.412076
      5.39791      8.11685      8.05767        -0.358216      0.030886      0.446466
     -0.00288      8.09948      8.11019         1.112027      0.349370     -0.917585
      9.30324      4.07748      4.12219         0.647081      0.517242     -0.038912
      1.21800      6.77434      4.12267        -1.536569      1.775824      2.291743
      1.24613      4.14606      6.72838         0.312451      0.000304      0.004205
      6.74897      6.60721      3.97428        -0.381487     -0.065213      0.481853
      9.36776      9.49635      3.92485         0.293764     -0.867094      0.149296
      1.36345      1.33296      3.94269         0.371725      0.342985     -0.023482
      6.69204      4.02629      6.64183        -0.350527      0.594992      0.418190
      9.34298      6.74570      6.72046         0.234018      0.249476      0.046062
      1.30852      9.55989      6.73772         0.128807     -0.872170      0.121388
      9.36368      4.02622      9.40992         0.058409      0.158694      0.550764
      1.36911      6.77448      9.53455        -0.202331     -0.189118     -0.026497
      1.45824      4.10235      1.44800        -0.434543     -0.384051     -0.865147
      4.04208      9.44839      3.92218         0.100260      0.109486      0.386225
      6.81242      1.18154      4.01409        -1.257257      0.137625     -0.462870
      4.02661      6.71291      6.97613         0.393845      0.044584     -0.498783
      6.71409      9.39566      6.62999        -0.162189      0.036509      0.519499
      9.37012      1.41551      6.51139         0.136281     -0.074950      1.144505
      3.97647      4.03710      9.28386        -0.070362      0.582715     -0.104671
      6.70381      6.79989      9.37408        -0.079308     -0.061626     -0.186922
      9.46187      9.40559      9.33066        -0.337971     -0.056967     -0.081972
      1.39486      1.46500      9.30911        -0.264208     -0.268866      0.222862
      6.89744      4.15559      1.19215        -0.524396     -0.704283      0.483276
      9.47738      6.86581      1.24283        -0.250258     -0.473497      0.201853
      1.39360      9.31068      1.28559        -0.069656      0.107674      0.325722
      3.99291      1.33878      6.78401         0.714337      0.282650     -0.536181
      4.09643      9.44815      9.40200         0.098377     -0.569673     -0.409924
      6.70783      1.41725      9.30270         0.613072     -0.309843     -0.165430
      3.94231      6.66265      1.60726         0.583027      0.448151     -0.691988
      6.77244      9.47779      1.28292        -0.086282     -0.646087     -0.357257
      9.36296      1.39598      1.16410         0.353523      0.093931     -0.176139
      3.95556      1.28508      1.34056         0.744906      0.219437      0.536959
      6.73095      1.39141      1.26206        -0.530439      0.310765      0.149377
      9.53032      4.05314      1.43773        -0.082631      0.470920     -0.927282
      9.39893      1.34351      3.89569         0.431106      0.533165     -0.387503
      1.31246      1.32686      1.23137        -0.065298      0.198781      0.227796
      4.16768      3.90535      1.25626         0.401463      0.063473      0.858900
      6.73762      6.75396      1.27679        -0.369989      0.392344      0.206424
      9.41732      9.52691      1.25174         0.272651     -0.499704     -0.240793
      4.05614      1.39993      4.11918         0.276352      0.941208     -0.585005
      6.66637      3.80566      3.95329        -1.594106      0.893614     -0.500646
      9.30861      6.76998      3.96368         0.743404      0.230619      0.368363
      6.75474      1.33778      6.62922        -0.977527     -0.284683      0.607872
      9.29033      4.04877      6.83865         0.351730      0.483379     -0.526928
      9.46147      1.33057      9.18128        -0.606730      0.018292      0.673143
      1.34642      6.61319      1.69563        -2.551426      2.861148     -4.203847
      4.16995      9.39952      1.28141        -0.592444     -0.676649      0.064037
      1.31490      3.99793      4.07304         0.295405      0.332956      0.640548
      4.22588      6.93880      4.43886        -0.568757     -1.505988     -1.702015
      6.75987      9.27202      3.94900        -0.553552      0.068410      0.392666
      1.30900      1.37247      6.66978         0.353253      0.917766     -0.146214
      3.99137      4.02632      6.49879        -0.039740      0.422857     -0.547490
      6.72638      6.76031      6.68777        -0.158898      0.157389      0.449202
      9.37996      9.52132      6.61316        -0.334314     -0.999041      0.608251
      4.07473      1.38160      9.45727         0.118752      0.049027     -0.518180
      6.63898      4.07494      9.32243         0.155291      0.113128     -0.196718
      9.39559      6.65838      9.36826         0.125137      0.470556     -0.062994
      1.31567      9.47554      3.99538         0.212773     -0.774729     -0.196148
      1.32204      6.83940      6.78227        -0.241830     -0.544082      0.266881
      4.01832      9.43465      6.71593         0.830909      0.006343      0.054683
      1.28547      4.07990      9.39551        -0.026194      0.477791      0.364636
      4.04393      6.75081      9.55972        -0.008823     -0.014131     -0.300023
      6.78827      9.45859      9.33729        -0.045285      0.024333     -0.323228
      1.46925      9.45735      9.40307        -0.576132     -0.257245     -0.047559
 -----------------------------------------------------------------------------------
    total drift:                               -0.663734     -0.234550     -0.055902


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1017.18948189 eV

  energy  without entropy=    -1017.14774616  energy(sigma->0) =    -1017.16861402

 d Force = 0.2605318E-01[-0.481E-02, 0.569E-01]  d Energy =-0.3551328E+00 0.381E+00
 d Force = 0.1385915E+02[ 0.132E+02, 0.145E+02]  d Ewald  = 0.1385919E+02-0.400E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9915: real time      3.9932


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0270: real time      0.0734
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64581.19 KBytes
  max/ min on nodes  :       4821.81       3677.44

    ORTHCH:  cpu time      0.2124: real time      0.2131
     LOOP+:  cpu time   1322.6555: real time   1323.9817


--------------------------------------- Ionic step       19  -------------------------------------------




--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2682: real time      0.2682
    SETDIJ:  cpu time      3.7324: real time      3.7341
     EDDAV:  cpu time     27.2804: real time     27.2963
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3626: real time     31.3802

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.4832732E+00  (-0.1369444E+02)
 number of electron     762.0000032 magnetization      -0.0000000
 augmentation part      -15.7190155 magnetization      -0.0016534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10987.99374563
  -exchange      EXHF   =      2069.90344369
  -V(xc)+E(xc)   XCENC  =      1530.08376641
  PAW double counting   =     61844.66190911   -61239.23256351
  entropy T*S    EENTRO =        -0.05450853
  eigenvalues    EBANDS =     -4691.40814068
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.00141692 eV

  energy without entropy =    -1014.94690840  energy(sigma->0) =    -1014.97416266
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2969
    SETDIJ:  cpu time      3.7006: real time      3.7022
     EDDAV:  cpu time     27.7711: real time     27.7902
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8346: real time     31.8701

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.3795077E+01  (-0.5236701E+01)
 number of electron     762.0000037 magnetization      -0.0000000
 augmentation part      -15.7331001 magnetization      -0.0032031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10988.00994691
  -exchange      EXHF   =      2066.91509597
  -V(xc)+E(xc)   XCENC  =      1529.78218597
  PAW double counting   =     61786.16573969   -61180.34879558
  entropy T*S    EENTRO =        -0.03539425
  eigenvalues    EBANDS =     -4692.30380124
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.79649414 eV

  energy without entropy =    -1018.76109989  energy(sigma->0) =    -1018.77879702
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2957
    SETDIJ:  cpu time      3.6997: real time      3.7014
     EDDAV:  cpu time     26.7959: real time     26.8136
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8567: real time     30.8929

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.3172666E+01  (-0.1209715E+02)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -15.8394798 magnetization       0.0268306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10991.10667863
  -exchange      EXHF   =      2069.79249054
  -V(xc)+E(xc)   XCENC  =      1529.92861961
  PAW double counting   =     61755.08511655   -61150.11460969
  entropy T*S    EENTRO =        -0.06876567
  eigenvalues    EBANDS =     -4688.17842351
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.62382860 eV

  energy without entropy =    -1015.55506293  energy(sigma->0) =    -1015.58944576
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2961
    SETDIJ:  cpu time      3.7095: real time      3.7112
     EDDAV:  cpu time     28.1694: real time     28.1877
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2407: real time     32.2765

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.2948099E+01  (-0.4426966E+01)
 number of electron     762.0000041 magnetization      -0.0000000
 augmentation part      -15.8165518 magnetization       0.0401211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10985.57728109
  -exchange      EXHF   =      2067.21595681
  -V(xc)+E(xc)   XCENC  =      1529.80171750
  PAW double counting   =     61723.91779200   -61118.08569593
  entropy T*S    EENTRO =        -0.03801896
  eigenvalues    EBANDS =     -4694.84482007
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.57192754 eV

  energy without entropy =    -1018.53390858  energy(sigma->0) =    -1018.55291806
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2947
    SETDIJ:  cpu time      3.7054: real time      3.7073
     EDDAV:  cpu time     27.1179: real time     27.1349
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1852: real time     31.2191

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.3317520E+01  (-0.9438075E+01)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -15.7869544 magnetization       0.0039157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10986.25572241
  -exchange      EXHF   =      2069.56049744
  -V(xc)+E(xc)   XCENC  =      1529.98608559
  PAW double counting   =     61713.50073358   -61108.01094299
  entropy T*S    EENTRO =        -0.06168327
  eigenvalues    EBANDS =     -4693.01179774
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.25440758 eV

  energy without entropy =    -1015.19272431  energy(sigma->0) =    -1015.22356595
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2956
    SETDIJ:  cpu time      3.7117: real time      3.7130
     EDDAV:  cpu time     28.0046: real time     28.0250
       DOS:  cpu time      0.0105: real time      0.0109
    CHARGE:  cpu time      0.0847: real time      0.0854
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time     32.1105: real time     32.1345

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3448657E+01  (-0.4679157E+01)
 number of electron     762.0000042 magnetization      -0.0000000
 augmentation part      -15.7516733 magnetization      -0.0092072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10987.23282649
  -exchange      EXHF   =      2067.31457592
  -V(xc)+E(xc)   XCENC  =      1529.82143503
  PAW double counting   =     61697.54453963   -61091.58315495
  entropy T*S    EENTRO =        -0.04284174
  eigenvalues    EBANDS =     -4693.56321377
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.70306416 eV

  energy without entropy =    -1018.66022242  energy(sigma->0) =    -1018.68164329
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3032: real time      0.3049
    SETDIJ:  cpu time      3.7067: real time      3.7080
     EDDAV:  cpu time     26.6941: real time     26.7117
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7846: real time     30.8051

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.2945034E+01  (-0.1266776E+02)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -15.9308411 magnetization      -0.0050990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10991.13398993
  -exchange      EXHF   =      2069.72880725
  -V(xc)+E(xc)   XCENC  =      1529.96619815
  PAW double counting   =     61701.13949024   -61096.33360279
  entropy T*S    EENTRO =        -0.03341804
  eigenvalues    EBANDS =     -4688.12993754
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.75803044 eV

  energy without entropy =    -1015.72461240  energy(sigma->0) =    -1015.74132142
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2890: real time      0.3024
    SETDIJ:  cpu time      3.7031: real time      3.7051
     EDDAV:  cpu time     28.0360: real time     28.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1083: real time     32.1442

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.2879266E+01  (-0.4701642E+01)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -15.8025966 magnetization       0.0041162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10983.14302972
  -exchange      EXHF   =      2067.38525512
  -V(xc)+E(xc)   XCENC  =      1529.77098919
  PAW double counting   =     61687.22547482   -61081.22374980
  entropy T*S    EENTRO =        -0.03636280
  eigenvalues    EBANDS =     -4697.65429498
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.63729595 eV

  energy without entropy =    -1018.60093315  energy(sigma->0) =    -1018.61911455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2960
    SETDIJ:  cpu time      3.6992: real time      3.7005
     EDDAV:  cpu time     26.6109: real time     26.6298
       DOS:  cpu time      0.0018: real time      0.0025
    CHARGE:  cpu time      0.0908: real time      0.0908
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     30.6832: real time     30.7208

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.2840236E+01  (-0.1006825E+02)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -15.7636589 magnetization      -0.0052663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10982.88949002
  -exchange      EXHF   =      2069.12069839
  -V(xc)+E(xc)   XCENC  =      1529.85219168
  PAW double counting   =     61689.96048215   -61084.51479537
  entropy T*S    EENTRO =        -0.07403987
  eigenvalues    EBANDS =     -4696.29052885
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.79705969 eV

  energy without entropy =    -1015.72301982  energy(sigma->0) =    -1015.76003976
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3475: real time      0.3647
    SETDIJ:  cpu time      3.7025: real time      3.7043
     EDDAV:  cpu time     27.9733: real time     27.9897
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1041: real time     32.1395

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2610539E+01  (-0.3716242E+01)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -15.8385353 magnetization       0.0028977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10985.15560543
  -exchange      EXHF   =      2067.13250108
  -V(xc)+E(xc)   XCENC  =      1529.73216136
  PAW double counting   =     61686.83406594   -61080.82058763
  entropy T*S    EENTRO =        -0.04467503
  eigenvalues    EBANDS =     -4695.12388076
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.40759827 eV

  energy without entropy =    -1018.36292324  energy(sigma->0) =    -1018.38526075
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3014: real time      0.3015
    SETDIJ:  cpu time      3.6973: real time      3.6993
     EDDAV:  cpu time     26.8934: real time     26.9109
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0805: real time      0.0805
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9750: real time     30.9947

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.2661063E+01  (-0.1248892E+02)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -15.9562942 magnetization       0.0124279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10990.99894161
  -exchange      EXHF   =      2070.23628848
  -V(xc)+E(xc)   XCENC  =      1530.02028944
  PAW double counting   =     61697.50656854   -61092.37981299
  entropy T*S    EENTRO =        -0.03238603
  eigenvalues    EBANDS =     -4689.13696370
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.74653565 eV

  energy without entropy =    -1015.71414962  energy(sigma->0) =    -1015.73034263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2853: real time      0.3008
    SETDIJ:  cpu time      3.7016: real time      3.7038
     EDDAV:  cpu time     28.0378: real time     28.0568
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1057: real time     32.1425

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.3012368E+01  (-0.5101312E+01)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -15.7428480 magnetization       0.0060505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10983.71101571
  -exchange      EXHF   =      2067.65438962
  -V(xc)+E(xc)   XCENC  =      1529.83649761
  PAW double counting   =     61685.28753930   -61079.11818082
  entropy T*S    EENTRO =        -0.01917303
  eigenvalues    EBANDS =     -4697.72738306
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.75890388 eV

  energy without entropy =    -1018.73973085  energy(sigma->0) =    -1018.74931737
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2952
    SETDIJ:  cpu time      3.7079: real time      3.7092
     EDDAV:  cpu time     27.3511: real time     27.3700
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4358: real time     31.4567

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.3318343E+01  (-0.9106573E+01)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -15.8122109 magnetization      -0.0066348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10983.40876230
  -exchange      EXHF   =      2069.07567554
  -V(xc)+E(xc)   XCENC  =      1529.81651176
  PAW double counting   =     61689.28019050   -61083.82458857
  entropy T*S    EENTRO =        -0.07207649
  eigenvalues    EBANDS =     -4695.34593347
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.44056082 eV

  energy without entropy =    -1015.36848434  energy(sigma->0) =    -1015.40452258
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2958
    SETDIJ:  cpu time      3.7127: real time      3.7145
     EDDAV:  cpu time     28.0056: real time     28.0266
       DOS:  cpu time      0.0019: real time      0.0021
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0792: real time     32.1183

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.2622994E+01  (-0.3276233E+01)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -15.8921704 magnetization      -0.0032787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10985.56791493
  -exchange      EXHF   =      2067.32194339
  -V(xc)+E(xc)   XCENC  =      1529.74183872
  PAW double counting   =     61686.08019047   -61079.96808586
  entropy T*S    EENTRO =        -0.03153019
  eigenvalues    EBANDS =     -4694.67841887
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.06355506 eV

  energy without entropy =    -1018.03202487  energy(sigma->0) =    -1018.04778996
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2940
    SETDIJ:  cpu time      3.7004: real time      3.7021
     EDDAV:  cpu time     26.5090: real time     26.5261
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0947: real time      0.0947
    MIXING:  cpu time      0.0007: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     30.5871: real time     30.6201

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.2599499E+01  (-0.1292331E+02)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -15.9204397 magnetization      -0.0030520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10991.75078172
  -exchange      EXHF   =      2071.12474773
  -V(xc)+E(xc)   XCENC  =      1530.06245545
  PAW double counting   =     61698.15609476   -61092.97664977
  entropy T*S    EENTRO =        -0.04682836
  eigenvalues    EBANDS =     -4689.07151673
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.46405642 eV

  energy without entropy =    -1015.41722806  energy(sigma->0) =    -1015.44064224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2965
    SETDIJ:  cpu time      3.7011: real time      3.7029
     EDDAV:  cpu time     28.1473: real time     28.1656
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2092: real time     32.2446

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.3476293E+01  (-0.4798339E+01)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -15.7717352 magnetization      -0.0012669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10984.52335542
  -exchange      EXHF   =      2067.28571132
  -V(xc)+E(xc)   XCENC  =      1529.82264915
  PAW double counting   =     61685.80869942   -61079.65822004
  entropy T*S    EENTRO =        -0.04300118
  eigenvalues    EBANDS =     -4696.67125464
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.94034917 eV

  energy without entropy =    -1018.89734799  energy(sigma->0) =    -1018.91884858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2979
    SETDIJ:  cpu time      3.6993: real time      3.7012
     EDDAV:  cpu time     26.7509: real time     26.7686
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0806: real time      0.0806
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8127: real time     30.8508

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.3050991E+01  (-0.9988974E+01)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -15.8219861 magnetization      -0.0065427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10983.68748475
  -exchange      EXHF   =      2068.60685028
  -V(xc)+E(xc)   XCENC  =      1529.82329686
  PAW double counting   =     61690.40683815   -61084.83003566
  entropy T*S    EENTRO =        -0.07260846
  eigenvalues    EBANDS =     -4695.17463705
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.88935842 eV

  energy without entropy =    -1015.81674996  energy(sigma->0) =    -1015.85305419
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.6984: real time      3.7004
     EDDAV:  cpu time     28.0087: real time     28.0272
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.0835: real time     32.1041

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.2277469E+01  (-0.3485536E+01)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -15.8917029 magnetization      -0.0094255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10985.50269432
  -exchange      EXHF   =      2067.23996389
  -V(xc)+E(xc)   XCENC  =      1529.72310847
  PAW double counting   =     61687.35321652   -61081.13424776
  entropy T*S    EENTRO =        -0.03844653
  eigenvalues    EBANDS =     -4694.84615006
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.16682757 eV

  energy without entropy =    -1018.12838105  energy(sigma->0) =    -1018.14760431
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2953
    SETDIJ:  cpu time      3.6984: real time      3.7002
     EDDAV:  cpu time     26.9597: real time     26.9779
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0804: real time      0.0804
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0219: real time     31.0563

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) : 0.2912327E+01  (-0.1146718E+02)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -15.9383499 magnetization       0.0110285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10991.21696256
  -exchange      EXHF   =      2070.60978508
  -V(xc)+E(xc)   XCENC  =      1530.04832538
  PAW double counting   =     61696.81205927   -61091.43173311
  entropy T*S    EENTRO =        -0.04657782
  eigenvalues    EBANDS =     -4689.06781853
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.25450008 eV

  energy without entropy =    -1015.20792226  energy(sigma->0) =    -1015.23121117
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2947
    SETDIJ:  cpu time      3.7003: real time      3.7019
     EDDAV:  cpu time     28.1620: real time     28.1785
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0779
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     32.2247: real time     32.2554

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.3618130E+01  (-0.5228524E+01)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -15.7584737 magnetization      -0.0132296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10983.96516869
  -exchange      EXHF   =      2067.48289901
  -V(xc)+E(xc)   XCENC  =      1529.84156291
  PAW double counting   =     61687.49349399   -61081.24173838
  entropy T*S    EENTRO =        -0.02510737
  eigenvalues    EBANDS =     -4697.49699388
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.87263019 eV

  energy without entropy =    -1018.84752283  energy(sigma->0) =    -1018.86007651
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2959
    SETDIJ:  cpu time      3.7047: real time      3.7064
     EDDAV:  cpu time     26.7656: real time     26.7827
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0803: real time      0.0804
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8327: real time     30.8678

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.3383914E+01  (-0.7555779E+01)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -15.8708622 magnetization      -0.0020975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10982.86531701
  -exchange      EXHF   =      2068.56481365
  -V(xc)+E(xc)   XCENC  =      1529.78507596
  PAW double counting   =     61690.98270572   -61085.26664642
  entropy T*S    EENTRO =        -0.08386223
  eigenvalues    EBANDS =     -4695.64390769
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.48871581 eV

  energy without entropy =    -1015.40485359  energy(sigma->0) =    -1015.44678470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2953
    SETDIJ:  cpu time      3.7024: real time      3.7042
     EDDAV:  cpu time     28.0010: real time     28.0190
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0632: real time     32.0991

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2283567E+01  (-0.2900823E+01)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -15.9511781 magnetization      -0.0089588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10985.33546768
  -exchange      EXHF   =      2067.47487383
  -V(xc)+E(xc)   XCENC  =      1529.74862657
  PAW double counting   =     61689.27640987   -61082.88870481
  entropy T*S    EENTRO =        -0.01817033
  eigenvalues    EBANDS =     -4695.06827199
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.77228232 eV

  energy without entropy =    -1017.75411200  energy(sigma->0) =    -1017.76319716
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2960: real time      0.2961
    SETDIJ:  cpu time      3.7033: real time      3.7051
     EDDAV:  cpu time     26.7428: real time     26.7619
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0794: real time      0.0795
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8240: real time     30.8450

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.2934667E+01  (-0.1157097E+02)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -15.9248301 magnetization       0.0137522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10991.50367613
  -exchange      EXHF   =      2071.92063130
  -V(xc)+E(xc)   XCENC  =      1530.10163327
  PAW double counting   =     61700.62901169   -61095.20628801
  entropy T*S    EENTRO =        -0.03645750
  eigenvalues    EBANDS =     -4689.78089253
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.83761570 eV

  energy without entropy =    -1014.80115820  energy(sigma->0) =    -1014.81938695
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2960
    SETDIJ:  cpu time      3.7111: real time      3.7130
     EDDAV:  cpu time     28.2003: real time     28.2210
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2727: real time     32.3115

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.4163921E+01  (-0.5386585E+01)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -15.7489051 magnetization       0.0071782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10982.51084172
  -exchange      EXHF   =      2067.22571795
  -V(xc)+E(xc)   XCENC  =      1529.77819651
  PAW double counting   =     61687.85056755   -61081.60430583
  entropy T*S    EENTRO =        -0.03133263
  eigenvalues    EBANDS =     -4698.74796090
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.00153686 eV

  energy without entropy =    -1018.97020423  energy(sigma->0) =    -1018.98587054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2937: real time      0.2939
    SETDIJ:  cpu time      3.7057: real time      3.7076
     EDDAV:  cpu time     26.9327: real time     26.9508
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0982: real time      0.0982
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     31.0332: real time     31.0533

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.3722203E+01  (-0.4563886E+01)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -16.0203857 magnetization       0.0007129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10981.78833333
  -exchange      EXHF   =      2067.51915515
  -V(xc)+E(xc)   XCENC  =      1529.74565601
  PAW double counting   =     61687.58473825   -61081.60264237
  entropy T*S    EENTRO =        -0.04195091
  eigenvalues    EBANDS =     -4695.73437852
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.27933351 eV

  energy without entropy =    -1015.23738260  energy(sigma->0) =    -1015.25835805
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2863: real time      0.3003
    SETDIJ:  cpu time      3.7062: real time      3.7080
     EDDAV:  cpu time     28.0797: real time     28.0991
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1528: real time     32.1879

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.1604153E+01  (-0.2298386E+01)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -16.0129066 magnetization      -0.0167739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10986.56791095
  -exchange      EXHF   =      2068.92721471
  -V(xc)+E(xc)   XCENC  =      1529.92395142
  PAW double counting   =     61690.15106183   -61083.29953989
  entropy T*S    EENTRO =        -0.04795202
  eigenvalues    EBANDS =     -4695.00873377
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.88348646 eV

  energy without entropy =    -1016.83553444  energy(sigma->0) =    -1016.85951045
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2966
    SETDIJ:  cpu time      3.7106: real time      3.7119
     EDDAV:  cpu time     26.9539: real time     26.9722
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0279: real time     31.0629

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.8763362E+00  (-0.1368326E+02)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -15.9762035 magnetization       0.0007641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10991.97791040
  -exchange      EXHF   =      2070.86059877
  -V(xc)+E(xc)   XCENC  =      1530.15518796
  PAW double counting   =     61694.50196497   -61088.73446000
  entropy T*S    EENTRO =        -0.02605930
  eigenvalues    EBANDS =     -4689.82489447
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.00715026 eV

  energy without entropy =    -1015.98109096  energy(sigma->0) =    -1015.99412061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2966
    SETDIJ:  cpu time      3.6983: real time      3.6997
     EDDAV:  cpu time     28.1788: real time     28.1984
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2394: real time     32.2748

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.2849041E+01  (-0.4067074E+01)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -15.8088888 magnetization       0.0571780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10980.16095847
  -exchange      EXHF   =      2066.79464620
  -V(xc)+E(xc)   XCENC  =      1529.69796706
  PAW double counting   =     61675.77862831   -61069.26343643
  entropy T*S    EENTRO =        -0.02163741
  eigenvalues    EBANDS =     -4700.71982266
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.85619118 eV

  energy without entropy =    -1018.83455377  energy(sigma->0) =    -1018.84537247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  29)  ---------------------------------------


    POTLOK:  cpu time      0.3018: real time      0.3019
    SETDIJ:  cpu time      3.7118: real time      3.7139
     EDDAV:  cpu time     26.9188: real time     26.9364
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0800: real time      0.0800
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0148: real time     31.0346

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.4086273E+01  (-0.3411413E+01)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -16.1501436 magnetization       0.0741557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10981.92341896
  -exchange      EXHF   =      2068.67444643
  -V(xc)+E(xc)   XCENC  =      1529.85775004
  PAW double counting   =     61677.33903995   -61070.98831777
  entropy T*S    EENTRO =        -0.03790956
  eigenvalues    EBANDS =     -4696.72993063
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.76991828 eV

  energy without entropy =    -1014.73200873  energy(sigma->0) =    -1014.75096350
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7111: real time      3.7129
     EDDAV:  cpu time     27.7182: real time     27.7371
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0799: real time      0.0800
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8071: real time     31.8280

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1740410E+01  (-0.1814850E+01)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -16.1338072 magnetization       0.1521680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10982.79385659
  -exchange      EXHF   =      2069.39160212
  -V(xc)+E(xc)   XCENC  =      1529.99472320
  PAW double counting   =     61673.57348008   -61066.39232259
  entropy T*S    EENTRO =        -0.03431639
  eigenvalues    EBANDS =     -4699.28806067
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.51032863 eV

  energy without entropy =    -1016.47601224  energy(sigma->0) =    -1016.49317043
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2978
    SETDIJ:  cpu time      3.7077: real time      3.7095
     EDDAV:  cpu time     27.2899: real time     27.3077
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3605: real time     31.3957

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.1669860E+01  (-0.4963153E+01)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -16.0374172 magnetization       0.1573530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10983.97842913
  -exchange      EXHF   =      2070.04776437
  -V(xc)+E(xc)   XCENC  =      1530.21101751
  PAW double counting   =     61667.43843124   -61060.58204096
  entropy T*S    EENTRO =        -0.02265563
  eigenvalues    EBANDS =     -4696.99297801
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.84046839 eV

  energy without entropy =    -1014.81781276  energy(sigma->0) =    -1014.82914057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2968: real time      0.2969
    SETDIJ:  cpu time      3.6975: real time      3.6992
     EDDAV:  cpu time     27.5026: real time     27.5196
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0760: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5752: real time     31.5947

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.2385458E+01  (-0.1701761E+01)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -16.2965919 magnetization       0.1805028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10979.39069462
  -exchange      EXHF   =      2067.46631443
  -V(xc)+E(xc)   XCENC  =      1529.85514908
  PAW double counting   =     61657.62631872   -61050.39802102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.42341470
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.22592589 eV

  energy without entropy =    -1017.22592589  energy(sigma->0) =    -1017.22592589
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2845: real time      0.3010
    SETDIJ:  cpu time      3.7044: real time      3.7060
     EDDAV:  cpu time     26.8606: real time     26.8777
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0772: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9291: real time     30.9648

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1748330E+01  (-0.1108447E+01)
 number of electron     762.0000043 magnetization      -0.0000000
 augmentation part      -16.2697223 magnetization       0.1612965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10979.98920615
  -exchange      EXHF   =      2070.64683875
  -V(xc)+E(xc)   XCENC  =      1530.16599825
  PAW double counting   =     61651.70556309   -61043.97016035
  entropy T*S    EENTRO =        -0.00000053
  eigenvalues    EBANDS =     -4703.07505150
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.47759623 eV

  energy without entropy =    -1015.47759570  energy(sigma->0) =    -1015.47759597
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2853: real time      0.3022
    SETDIJ:  cpu time      3.7048: real time      3.7067
     EDDAV:  cpu time     27.3609: real time     27.3798
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4322: real time     31.4700

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.9319445E+00  (-0.6439595E+00)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -16.1962718 magnetization       0.2301844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10980.21771172
  -exchange      EXHF   =      2070.29778859
  -V(xc)+E(xc)   XCENC  =      1530.09775051
  PAW double counting   =     61642.24075246   -61034.23785819
  entropy T*S    EENTRO =        -0.01786051
  eigenvalues    EBANDS =     -4703.61082409
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.40954073 eV

  energy without entropy =    -1016.39168023  energy(sigma->0) =    -1016.40061048
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.6985: real time      3.7003
     EDDAV:  cpu time     27.3128: real time     27.3320
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3876: real time     31.4086

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.1698739E+01  (-0.2100095E+01)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -16.2085562 magnetization       0.1964379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10977.32393703
  -exchange      EXHF   =      2069.18748278
  -V(xc)+E(xc)   XCENC  =      1530.18044827
  PAW double counting   =     61634.40522601   -61026.82561379
  entropy T*S    EENTRO =        -0.03843283
  eigenvalues    EBANDS =     -4703.33439702
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.71080139 eV

  energy without entropy =    -1014.67236856  energy(sigma->0) =    -1014.69158498
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2955
    SETDIJ:  cpu time      3.7055: real time      3.7069
     EDDAV:  cpu time     27.5349: real time     27.5537
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6000: real time     31.6350

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.2204255E+01  (-0.1132171E+01)
 number of electron     762.0000042 magnetization      -0.0000001
 augmentation part      -16.3973961 magnetization       0.2221344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10974.34961304
  -exchange      EXHF   =      2067.75473497
  -V(xc)+E(xc)   XCENC  =      1529.73943915
  PAW double counting   =     61631.02642234   -61023.01591941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4707.10854272
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.91505649 eV

  energy without entropy =    -1016.91505649  energy(sigma->0) =    -1016.91505649
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2960
    SETDIJ:  cpu time      3.7115: real time      3.7133
     EDDAV:  cpu time     26.7690: real time     26.7874
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0802: real time      0.0802
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8589: real time     30.8792

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.2297134E+01  (-0.1436421E+01)
 number of electron     762.0000042 magnetization      -0.0000000
 augmentation part      -16.2015743 magnetization       0.1774002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10978.49773536
  -exchange      EXHF   =      2071.84501158
  -V(xc)+E(xc)   XCENC  =      1530.34764515
  PAW double counting   =     61636.89142051   -61028.59691437
  entropy T*S    EENTRO =        -0.00000720
  eigenvalues    EBANDS =     -4705.64576523
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.61792272 eV

  energy without entropy =    -1014.61791552  energy(sigma->0) =    -1014.61791912
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2944
    SETDIJ:  cpu time      3.7116: real time      3.7134
     EDDAV:  cpu time     27.4770: real time     27.4947
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5485: real time     31.5834

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.3141062E+01  (-0.2989292E+01)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -16.1419934 magnetization       0.2114533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10979.08735441
  -exchange      EXHF   =      2069.80357245
  -V(xc)+E(xc)   XCENC  =      1529.94888740
  PAW double counting   =     61634.88926270   -61026.69616218
  entropy T*S    EENTRO =        -0.00001238
  eigenvalues    EBANDS =     -4705.65560065
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.75898486 eV

  energy without entropy =    -1017.75897248  energy(sigma->0) =    -1017.75897867
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.3035
    SETDIJ:  cpu time      3.7195: real time      3.7212
     EDDAV:  cpu time     26.9510: real time     26.9686
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0320: real time     31.0734

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.2969628E+01  (-0.1559561E+01)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -16.2575988 magnetization       0.2051332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10976.93072854
  -exchange      EXHF   =      2069.38392235
  -V(xc)+E(xc)   XCENC  =      1530.07024051
  PAW double counting   =     61628.09954889   -61020.37434382
  entropy T*S    EENTRO =        -0.00000573
  eigenvalues    EBANDS =     -4704.07641315
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1014.78935728 eV

  energy without entropy =    -1014.78935155  energy(sigma->0) =    -1014.78935442
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2957
    SETDIJ:  cpu time      3.7105: real time      3.7123
     EDDAV:  cpu time     27.3369: real time     27.3560
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     31.3292: real time     31.3654

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.2928842E+01  (-0.3231062E+01)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -16.2575988 magnetization       0.2051332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54835.07453579
  -Hartree energ DENC   =    -10976.18175396
  -exchange      EXHF   =      2069.52446501
  -V(xc)+E(xc)   XCENC  =      1529.77124091
  PAW double counting   =     61632.91815477   -61024.79110882
  entropy T*S    EENTRO =        -0.00622735
  eigenvalues    EBANDS =     -4707.99139218
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.71819940 eV

  energy without entropy =    -1017.71197205  energy(sigma->0) =    -1017.71508572
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.4852       2 -73.6850       3 -73.3060       4 -73.7152       5 -73.5719
       6 -73.7133       7 -73.7461       8 -73.4352       9 -72.1527      10 -73.5554
      11 -73.6124      12 -73.2088      13 -73.8122      14 -73.8161      15 -73.5874
      16 -73.5677      17 -72.9896      18 -73.5241      19 -73.3004      20 -73.6740
      21 -72.8935      22 -73.6849      23 -73.3747      24 -73.7027      25 -73.6555
      26 -73.6055      27 -73.6958      28 -68.1590      29 -73.5511      30 -73.6187
      31 -74.9308      32 -73.6694      33 -60.9100      34 -61.7906      35 -61.3493
      36 -61.2816      37 -61.2219      38 -61.0185      39 -61.3377      40 -61.6456
      41 -60.9249      42 -61.6063      43 -61.4965      44 -61.2835      45 -61.1171
      46 -61.0891      47 -61.1743      48 -61.6027      49 -61.2676      50 -61.1848
      51 -61.2333      52 -61.8386      53 -61.0853      54 -60.9759      55 -61.3764
      56 -61.3361      57 -61.3268      58 -61.2838      59 -61.4012      60 -61.1563
      61 -61.2435      62 -61.3264      63 -61.0393      64 -61.4650      65 -61.4866
      66 -60.7962      67 -61.2231      68 -61.0694      69 -61.2606      70 -61.5473
      71 -60.9800      72 -60.8754      73 -61.2260      74 -61.5646      75 -61.3604
      76 -61.6856      77 -61.9326      78 -61.2158      79 -61.3599      80 -61.2654
      81 -61.1493      82 -61.0973      83 -61.1081      84 -61.8523      85 -61.3638
      86 -61.0790      87 -61.1871      88 -61.5087      89 -61.0946      90 -61.3045
      91 -61.2194      92 -61.4213      93 -61.5823      94 -61.5302      95 -61.2021



 E-fermi :   7.8649     XC(G=0):  -9.3619     alpha+bet :-16.8580

 Fermi energy:         8.1325756398

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.2223      1.00000
      2     -30.5637      1.00000
      3     -30.4916      1.00000
      4     -30.4370      1.00000
      5     -30.4178      1.00000
      6     -30.3960      1.00000
      7     -30.3837      1.00000
      8     -30.3737      1.00000
      9     -30.3690      1.00000
     10     -30.3576      1.00000
     11     -30.3502      1.00000
     12     -30.3077      1.00000
     13     -30.3059      1.00000
     14     -30.2977      1.00000
     15     -30.2906      1.00000
     16     -30.2829      1.00000
     17     -30.2695      1.00000
     18     -30.2277      1.00000
     19     -30.2154      1.00000
     20     -30.1952      1.00000
     21     -30.1829      1.00000
     22     -30.1712      1.00000
     23     -30.1470      1.00000
     24     -30.1391      1.00000
     25     -30.1026      1.00000
     26     -30.0444      1.00000
     27     -30.0151      1.00000
     28     -29.9545      1.00000
     29     -29.9076      1.00000
     30     -29.8758      1.00000
     31     -29.3064      1.00000
     32     -27.1179      1.00000
     33     -16.4975      1.00000
     34     -16.2667      1.00000
     35     -16.2149      1.00000
     36     -16.1761      1.00000
     37     -15.9895      1.00000
     38     -15.9466      1.00000
     39     -15.8211      1.00000
     40     -15.8022      1.00000
     41     -15.7137      1.00000
     42     -15.6746      1.00000
     43     -15.5939      1.00000
     44     -15.5116      1.00000
     45     -15.4939      1.00000
     46     -15.4488      1.00000
     47     -15.4423      1.00000
     48     -15.4156      1.00000
     49     -15.3665      1.00000
     50     -15.3374      1.00000
     51     -15.3048      1.00000
     52     -15.2922      1.00000
     53     -15.2793      1.00000
     54     -15.2504      1.00000
     55     -15.2043      1.00000
     56     -15.1889      1.00000
     57     -15.1690      1.00000
     58     -15.1502      1.00000
     59     -15.1453      1.00000
     60     -15.0827      1.00000
     61     -15.0733      1.00000
     62     -15.0308      1.00000
     63     -14.9968      1.00000
     64     -14.9597      1.00000
     65     -14.9552      1.00000
     66     -14.9014      1.00000
     67     -14.8675      1.00000
     68     -14.7936      1.00000
     69     -14.7280      1.00000
     70     -14.6431      1.00000
     71     -14.5554      1.00000
     72     -14.5097      1.00000
     73     -14.4688      1.00000
     74     -14.4421      1.00000
     75     -14.3606      1.00000
     76     -14.3256      1.00000
     77     -14.3089      1.00000
     78     -14.2784      1.00000
     79     -14.1875      1.00000
     80     -14.1513      1.00000
     81     -14.1171      1.00000
     82     -13.4947      1.00000
     83     -13.3342      1.00000
     84     -13.3034      1.00000
     85     -13.2703      1.00000
     86     -13.2400      1.00000
     87     -13.2015      1.00000
     88     -13.1548      1.00000
     89     -13.0665      1.00000
     90     -13.0239      1.00000
     91     -12.9297      1.00000
     92     -12.9023      1.00000
     93     -12.8335      1.00000
     94     -12.7743      1.00000
     95     -12.5966      1.00000
     96     -12.2735      1.00000
     97     -12.2464      1.00000
     98     -12.2009      1.00000
     99     -12.0932      1.00000
    100     -12.0590      1.00000
    101     -12.0401      1.00000
    102     -12.0002      1.00000
    103     -11.9497      1.00000
    104     -11.9401      1.00000
    105     -11.8767      1.00000
    106     -11.8687      1.00000
    107     -11.8387      1.00000
    108     -11.8281      1.00000
    109     -11.7557      1.00000
    110     -11.7427      1.00000
    111     -11.7189      1.00000
    112     -11.7103      1.00000
    113     -11.6880      1.00000
    114     -11.6832      1.00000
    115     -11.6670      1.00000
    116     -11.6569      1.00000
    117     -11.6509      1.00000
    118     -11.6321      1.00000
    119     -11.6251      1.00000
    120     -11.6134      1.00000
    121     -11.6067      1.00000
    122     -11.5950      1.00000
    123     -11.5888      1.00000
    124     -11.5653      1.00000
    125     -11.5518      1.00000
    126     -11.5398      1.00000
    127     -11.5304      1.00000
    128     -11.5024      1.00000
    129     -11.4849      1.00000
    130     -11.4717      1.00000
    131     -11.4502      1.00000
    132     -11.4150      1.00000
    133     -11.3939      1.00000
    134     -11.3729      1.00000
    135     -11.3359      1.00000
    136     -11.2948      1.00000
    137     -11.2774      1.00000
    138     -11.1953      1.00000
    139     -11.1603      1.00000
    140     -10.8204      1.00000
    141     -10.6743      1.00000
    142     -10.5572      1.00000
    143     -10.4818      1.00000
    144     -10.1199      1.00000
    145     -10.0868      1.00000
    146     -10.0787      1.00000
    147     -10.0594      1.00000
    148     -10.0109      1.00000
    149      -9.9954      1.00000
    150      -9.9639      1.00000
    151      -9.9055      1.00000
    152      -9.8779      1.00000
    153      -9.8401      1.00000
    154      -9.8064      1.00000
    155      -9.7291      1.00000
    156      -9.6623      1.00000
    157      -9.6157      1.00000
    158      -9.5722      1.00000
    159      -9.5502      1.00000
    160      -9.5253      1.00000
    161      -9.5071      1.00000
    162      -9.4832      1.00000
    163      -9.4343      1.00000
    164      -9.4237      1.00000
    165      -9.4049      1.00000
    166      -9.3696      1.00000
    167      -9.3339      1.00000
    168      -9.2930      1.00000
    169      -9.2486      1.00000
    170      -9.2132      1.00000
    171      -9.2036      1.00000
    172      -9.1809      1.00000
    173      -9.1484      1.00000
    174      -9.1372      1.00000
    175      -9.1092      1.00000
    176      -9.0927      1.00000
    177      -9.0725      1.00000
    178      -9.0559      1.00000
    179      -9.0177      1.00000
    180      -8.9715      1.00000
    181      -8.8343      1.00000
    182      -8.6742      1.00000
    183      -8.5711      1.00000
    184      -8.5173      1.00000
    185      -8.4616      1.00000
    186      -8.2423      1.00000
    187      -8.1768      1.00000
    188      -8.0890      1.00000
    189      -7.5859      1.00000
    190      -7.4852      1.00000
    191      -7.3976      1.00000
    192       0.1349      1.00000
    193       0.1731      1.00000
    194       0.2070      1.00000
    195       0.2185      1.00000
    196       0.2463      1.00000
    197       0.2588      1.00000
    198       0.7534      1.00000
    199       0.9414      1.00000
    200       1.0181      1.00000
    201       1.0420      1.00000
    202       1.0527      1.00000
    203       1.1087      1.00000
    204       1.1293      1.00000
    205       1.1407      1.00000
    206       1.1646      1.00000
    207       1.1759      1.00000
    208       1.1836      1.00000
    209       1.2123      1.00000
    210       1.2207      1.00000
    211       1.2366      1.00000
    212       1.2453      1.00000
    213       1.2586      1.00000
    214       1.2770      1.00000
    215       1.2835      1.00000
    216       1.2967      1.00000
    217       1.3232      1.00000
    218       1.3371      1.00000
    219       1.3542      1.00000
    220       1.3727      1.00000
    221       1.3801      1.00000
    222       1.4052      1.00000
    223       1.4093      1.00000
    224       1.4306      1.00000
    225       1.4330      1.00000
    226       1.4756      1.00000
    227       1.4972      1.00000
    228       1.5284      1.00000
    229       1.5505      1.00000
    230       1.5587      1.00000
    231       1.5823      1.00000
    232       1.5855      1.00000
    233       1.6054      1.00000
    234       1.6141      1.00000
    235       1.6357      1.00000
    236       1.6601      1.00000
    237       1.6852      1.00000
    238       1.6959      1.00000
    239       1.7111      1.00000
    240       1.7344      1.00000
    241       1.7490      1.00000
    242       1.7568      1.00000
    243       1.7860      1.00000
    244       1.7895      1.00000
    245       1.8193      1.00000
    246       1.8269      1.00000
    247       1.8354      1.00000
    248       1.8602      1.00000
    249       1.9003      1.00000
    250       1.9113      1.00000
    251       1.9378      1.00000
    252       1.9580      1.00000
    253       1.9716      1.00000
    254       1.9861      1.00000
    255       2.0037      1.00000
    256       2.0398      1.00000
    257       2.0831      1.00000
    258       2.0998      1.00000
    259       2.1168      1.00000
    260       2.1408      1.00000
    261       2.1437      1.00000
    262       2.1813      1.00000
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    264       2.2604      1.00000
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    268       2.4609      1.00000
    269       2.4897      1.00000
    270       2.5130      1.00000
    271       2.5324      1.00000
    272       2.5667      1.00000
    273       2.5857      1.00000
    274       2.6190      1.00000
    275       2.6657      1.00000
    276       2.6909      1.00000
    277       2.7220      1.00000
    278       2.7593      1.00000
    279       2.8116      1.00000
    280       2.8329      1.00000
    281       2.8591      1.00000
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    283       2.9343      1.00000
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    287       3.0057      1.00000
    288       3.0160      1.00000
    289       3.0303      1.00000
    290       3.0422      1.00000
    291       3.0521      1.00000
    292       3.0770      1.00000
    293       3.0957      1.00000
    294       3.1231      1.00000
    295       3.1617      1.00000
    296       3.1717      1.00000
    297       3.1855      1.00000
    298       3.1938      1.00000
    299       3.2094      1.00000
    300       3.2271      1.00000
    301       3.2540      1.00000
    302       3.2688      1.00000
    303       3.2875      1.00000
    304       3.2962      1.00000
    305       3.3041      1.00000
    306       3.3185      1.00000
    307       3.3460      1.00000
    308       3.3589      1.00000
    309       3.3774      1.00000
    310       3.3833      1.00000
    311       3.3871      1.00000
    312       3.4083      1.00000
    313       3.4286      1.00000
    314       3.4341      1.00000
    315       3.4537      1.00000
    316       3.4672      1.00000
    317       3.4877      1.00000
    318       3.5222      1.00000
    319       3.5315      1.00000
    320       3.5370      1.00000
    321       3.5474      1.00000
    322       3.5853      1.00000
    323       3.6040      1.00000
    324       3.6222      1.00000
    325       3.6288      1.00000
    326       3.6479      1.00000
    327       3.6749      1.00000
    328       3.6947      1.00000
    329       3.7061      1.00000
    330       3.7186      1.00000
    331       3.7262      1.00000
    332       3.7528      1.00000
    333       3.7752      1.00000
    334       3.7932      1.00000
    335       3.8112      1.00000
    336       3.8274      1.00000
    337       3.8483      1.00000
    338       3.8571      1.00000
    339       3.8843      1.00000
    340       3.8908      1.00000
    341       3.9022      1.00000
    342       3.9135      1.00000
    343       3.9301      1.00000
    344       3.9502      1.00000
    345       3.9627      1.00000
    346       3.9897      1.00000
    347       4.0010      1.00000
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    349       4.0248      1.00000
    350       4.0476      1.00000
    351       4.0754      1.00000
    352       4.0944      1.00000
    353       4.1175      1.00000
    354       4.1383      1.00000
    355       4.1789      1.00000
    356       4.2323      1.00000
    357       4.3012      1.00000
    358       4.3147      1.00000
    359       4.3324      1.00000
    360       4.3584      1.00000
    361       4.3975      1.00000
    362       4.4241      1.00000
    363       4.4448      1.00000
    364       4.4623      1.00000
    365       4.4951      1.00000
    366       4.5175      1.00000
    367       4.5585      1.00000
    368       4.5765      1.00000
    369       4.6071      1.00000
    370       4.6412      1.00000
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    378       4.8397      1.00000
    379       4.8699      1.00000
    380       4.9000      1.00000
    381       8.0699      0.96175
    382       8.2030      0.02324
    383       8.2094      0.01490
    384       8.2634      0.00011
    385       8.3337      0.00000
    386       8.3729      0.00000
    387       8.4748      0.00000
    388       8.5069      0.00000
    389       8.5197      0.00000
    390       8.5444      0.00000
    391       8.5542      0.00000
    392       8.5755      0.00000
    393       8.5864      0.00000
    394       8.6176      0.00000
    395       8.6536      0.00000
    396       8.6699      0.00000
    397       8.6738      0.00000
    398       8.6758      0.00000
    399       8.6800      0.00000
    400       8.6927      0.00000
    401       8.7107      0.00000
    402       8.7196      0.00000
    403       8.7309      0.00000
    404       8.7342      0.00000
    405       8.7428      0.00000
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    412       8.7851      0.00000
    413       8.7879      0.00000
    414       8.7913      0.00000
    415       8.8028      0.00000
    416       8.8061      0.00000
    417       8.8114      0.00000
    418       8.8174      0.00000
    419       8.8259      0.00000
    420       8.8296      0.00000
    421       8.8375      0.00000
    422       8.8409      0.00000
    423       8.8544      0.00000
    424       8.8576      0.00000
    425       8.8627      0.00000
    426       8.8704      0.00000
    427       8.8752      0.00000
    428       8.8786      0.00000
    429       8.8881      0.00000
    430       8.8921      0.00000
    431       8.8947      0.00000
    432       8.9104      0.00000
    433       8.9140      0.00000
    434       8.9182      0.00000
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    441       8.9591      0.00000
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    443       8.9631      0.00000
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    445       8.9770      0.00000
    446       8.9808      0.00000
    447       8.9894      0.00000
    448       8.9946      0.00000
    449       9.0005      0.00000
    450       9.0055      0.00000
    451       9.0090      0.00000
    452       9.0190      0.00000
    453       9.0241      0.00000
    454       9.0291      0.00000
    455       9.0343      0.00000
    456       9.0465      0.00000
    457       9.0575      0.00000
    458       9.0632      0.00000
    459       9.0644      0.00000
    460       9.0815      0.00000
    461       9.0897      0.00000
    462       9.1064      0.00000
    463       9.1300      0.00000
    464       9.3410      0.00000
 Fermi energy:         7.8648538283

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.2091      1.00000
      2     -30.5639      1.00000
      3     -30.4916      1.00000
      4     -30.4623      1.00000
      5     -30.4268      1.00000
      6     -30.4080      1.00000
      7     -30.3861      1.00000
      8     -30.3787      1.00000
      9     -30.3700      1.00000
     10     -30.3613      1.00000
     11     -30.3527      1.00000
     12     -30.3168      1.00000
     13     -30.3034      1.00000
     14     -30.2989      1.00000
     15     -30.2839      1.00000
     16     -30.2776      1.00000
     17     -30.2645      1.00000
     18     -30.2308      1.00000
     19     -30.2164      1.00000
     20     -30.1988      1.00000
     21     -30.1889      1.00000
     22     -30.1807      1.00000
     23     -30.1518      1.00000
     24     -30.1376      1.00000
     25     -30.0966      1.00000
     26     -30.0462      1.00000
     27     -30.0153      1.00000
     28     -29.9802      1.00000
     29     -29.9555      1.00000
     30     -29.8971      1.00000
     31     -29.4801      1.00000
     32     -26.7111      1.00000
     33     -16.5084      1.00000
     34     -16.2686      1.00000
     35     -16.2165      1.00000
     36     -16.1800      1.00000
     37     -15.9908      1.00000
     38     -15.9494      1.00000
     39     -15.8221      1.00000
     40     -15.8030      1.00000
     41     -15.7145      1.00000
     42     -15.6782      1.00000
     43     -15.5970      1.00000
     44     -15.5133      1.00000
     45     -15.4956      1.00000
     46     -15.4506      1.00000
     47     -15.4435      1.00000
     48     -15.4163      1.00000
     49     -15.3681      1.00000
     50     -15.3375      1.00000
     51     -15.3050      1.00000
     52     -15.2948      1.00000
     53     -15.2820      1.00000
     54     -15.2528      1.00000
     55     -15.2055      1.00000
     56     -15.1902      1.00000
     57     -15.1702      1.00000
     58     -15.1559      1.00000
     59     -15.1461      1.00000
     60     -15.0845      1.00000
     61     -15.0736      1.00000
     62     -15.0312      1.00000
     63     -15.0008      1.00000
     64     -14.9616      1.00000
     65     -14.9519      1.00000
     66     -14.9053      1.00000
     67     -14.8700      1.00000
     68     -14.7928      1.00000
     69     -14.7284      1.00000
     70     -14.6444      1.00000
     71     -14.5578      1.00000
     72     -14.5135      1.00000
     73     -14.4694      1.00000
     74     -14.4446      1.00000
     75     -14.3633      1.00000
     76     -14.3278      1.00000
     77     -14.3152      1.00000
     78     -14.2777      1.00000
     79     -14.1904      1.00000
     80     -14.1597      1.00000
     81     -14.1213      1.00000
     82     -13.4949      1.00000
     83     -13.3374      1.00000
     84     -13.3023      1.00000
     85     -13.2711      1.00000
     86     -13.2391      1.00000
     87     -13.2029      1.00000
     88     -13.1556      1.00000
     89     -13.0672      1.00000
     90     -13.0231      1.00000
     91     -12.9317      1.00000
     92     -12.9030      1.00000
     93     -12.8345      1.00000
     94     -12.7757      1.00000
     95     -12.5963      1.00000
     96     -12.2720      1.00000
     97     -12.2477      1.00000
     98     -12.1965      1.00000
     99     -12.0933      1.00000
    100     -12.0575      1.00000
    101     -12.0375      1.00000
    102     -12.0019      1.00000
    103     -11.9558      1.00000
    104     -11.9497      1.00000
    105     -11.8883      1.00000
    106     -11.8677      1.00000
    107     -11.8455      1.00000
    108     -11.8288      1.00000
    109     -11.7659      1.00000
    110     -11.7460      1.00000
    111     -11.7255      1.00000
    112     -11.7177      1.00000
    113     -11.6921      1.00000
    114     -11.6839      1.00000
    115     -11.6679      1.00000
    116     -11.6587      1.00000
    117     -11.6505      1.00000
    118     -11.6355      1.00000
    119     -11.6267      1.00000
    120     -11.6145      1.00000
    121     -11.6133      1.00000
    122     -11.5986      1.00000
    123     -11.5906      1.00000
    124     -11.5692      1.00000
    125     -11.5556      1.00000
    126     -11.5431      1.00000
    127     -11.5309      1.00000
    128     -11.5097      1.00000
    129     -11.4929      1.00000
    130     -11.4865      1.00000
    131     -11.4607      1.00000
    132     -11.4238      1.00000
    133     -11.4145      1.00000
    134     -11.3862      1.00000
    135     -11.3550      1.00000
    136     -11.3020      1.00000
    137     -11.2838      1.00000
    138     -11.2229      1.00000
    139     -11.1963      1.00000
    140     -10.7888      1.00000
    141     -10.6495      1.00000
    142     -10.5440      1.00000
    143     -10.5122      1.00000
    144     -10.1254      1.00000
    145     -10.0905      1.00000
    146     -10.0835      1.00000
    147     -10.0651      1.00000
    148     -10.0124      1.00000
    149     -10.0015      1.00000
    150      -9.9701      1.00000
    151      -9.9022      1.00000
    152      -9.8849      1.00000
    153      -9.8373      1.00000
    154      -9.8079      1.00000
    155      -9.7375      1.00000
    156      -9.6630      1.00000
    157      -9.6191      1.00000
    158      -9.5704      1.00000
    159      -9.5512      1.00000
    160      -9.5281      1.00000
    161      -9.5098      1.00000
    162      -9.4836      1.00000
    163      -9.4363      1.00000
    164      -9.4254      1.00000
    165      -9.4056      1.00000
    166      -9.3756      1.00000
    167      -9.3368      1.00000
    168      -9.2939      1.00000
    169      -9.2649      1.00000
    170      -9.2232      1.00000
    171      -9.2075      1.00000
    172      -9.1840      1.00000
    173      -9.1541      1.00000
    174      -9.1486      1.00000
    175      -9.1167      1.00000
    176      -9.1147      1.00000
    177      -9.0867      1.00000
    178      -9.0661      1.00000
    179      -9.0236      1.00000
    180      -8.9760      1.00000
    181      -8.8451      1.00000
    182      -8.6622      1.00000
    183      -8.5627      1.00000
    184      -8.5195      1.00000
    185      -8.4596      1.00000
    186      -8.1470      1.00000
    187      -8.0849      1.00000
    188      -8.0264      1.00000
    189      -7.5092      1.00000
    190      -7.3818      1.00000
    191      -7.2593      1.00000
    192       0.1339      1.00000
    193       0.1724      1.00000
    194       0.2058      1.00000
    195       0.2199      1.00000
    196       0.2469      1.00000
    197       0.2575      1.00000
    198       0.7507      1.00000
    199       0.9401      1.00000
    200       1.0156      1.00000
    201       1.0412      1.00000
    202       1.0514      1.00000
    203       1.1064      1.00000
    204       1.1302      1.00000
    205       1.1397      1.00000
    206       1.1643      1.00000
    207       1.1734      1.00000
    208       1.1835      1.00000
    209       1.2109      1.00000
    210       1.2211      1.00000
    211       1.2356      1.00000
    212       1.2449      1.00000
    213       1.2571      1.00000
    214       1.2769      1.00000
    215       1.2817      1.00000
    216       1.2968      1.00000
    217       1.3223      1.00000
    218       1.3366      1.00000
    219       1.3539      1.00000
    220       1.3724      1.00000
    221       1.3777      1.00000
    222       1.4045      1.00000
    223       1.4079      1.00000
    224       1.4299      1.00000
    225       1.4320      1.00000
    226       1.4752      1.00000
    227       1.4927      1.00000
    228       1.5278      1.00000
    229       1.5501      1.00000
    230       1.5588      1.00000
    231       1.5819      1.00000
    232       1.5856      1.00000
    233       1.6042      1.00000
    234       1.6145      1.00000
    235       1.6355      1.00000
    236       1.6597      1.00000
    237       1.6847      1.00000
    238       1.6948      1.00000
    239       1.7087      1.00000
    240       1.7343      1.00000
    241       1.7459      1.00000
    242       1.7569      1.00000
    243       1.7836      1.00000
    244       1.7900      1.00000
    245       1.8213      1.00000
    246       1.8274      1.00000
    247       1.8352      1.00000
    248       1.8583      1.00000
    249       1.9008      1.00000
    250       1.9099      1.00000
    251       1.9386      1.00000
    252       1.9562      1.00000
    253       1.9714      1.00000
    254       1.9869      1.00000
    255       2.0040      1.00000
    256       2.0382      1.00000
    257       2.0813      1.00000
    258       2.0994      1.00000
    259       2.1182      1.00000
    260       2.1417      1.00000
    261       2.1431      1.00000
    262       2.1823      1.00000
    263       2.2185      1.00000
    264       2.2590      1.00000
    265       2.2764      1.00000
    266       2.3579      1.00000
    267       2.4155      1.00000
    268       2.4595      1.00000
    269       2.4889      1.00000
    270       2.5128      1.00000
    271       2.5322      1.00000
    272       2.5697      1.00000
    273       2.5840      1.00000
    274       2.6179      1.00000
    275       2.6634      1.00000
    276       2.6895      1.00000
    277       2.7199      1.00000
    278       2.7588      1.00000
    279       2.8116      1.00000
    280       2.8321      1.00000
    281       2.8577      1.00000
    282       2.9048      1.00000
    283       2.9338      1.00000
    284       2.9555      1.00000
    285       2.9910      1.00000
    286       2.9976      1.00000
    287       3.0036      1.00000
    288       3.0158      1.00000
    289       3.0296      1.00000
    290       3.0397      1.00000
    291       3.0501      1.00000
    292       3.0766      1.00000
    293       3.0956      1.00000
    294       3.1221      1.00000
    295       3.1609      1.00000
    296       3.1715      1.00000
    297       3.1839      1.00000
    298       3.1960      1.00000
    299       3.2091      1.00000
    300       3.2248      1.00000
    301       3.2537      1.00000
    302       3.2685      1.00000
    303       3.2869      1.00000
    304       3.2952      1.00000
    305       3.3035      1.00000
    306       3.3181      1.00000
    307       3.3451      1.00000
    308       3.3578      1.00000
    309       3.3774      1.00000
    310       3.3837      1.00000
    311       3.3844      1.00000
    312       3.4080      1.00000
    313       3.4260      1.00000
    314       3.4360      1.00000
    315       3.4537      1.00000
    316       3.4669      1.00000
    317       3.4860      1.00000
    318       3.5229      1.00000
    319       3.5318      1.00000
    320       3.5376      1.00000
    321       3.5472      1.00000
    322       3.5845      1.00000
    323       3.6032      1.00000
    324       3.6208      1.00000
    325       3.6277      1.00000
    326       3.6467      1.00000
    327       3.6740      1.00000
    328       3.6939      1.00000
    329       3.7058      1.00000
    330       3.7156      1.00000
    331       3.7277      1.00000
    332       3.7530      1.00000
    333       3.7734      1.00000
    334       3.7942      1.00000
    335       3.8102      1.00000
    336       3.8277      1.00000
    337       3.8458      1.00000
    338       3.8567      1.00000
    339       3.8786      1.00000
    340       3.8904      1.00000
    341       3.9019      1.00000
    342       3.9135      1.00000
    343       3.9314      1.00000
    344       3.9494      1.00000
    345       3.9604      1.00000
    346       3.9891      1.00000
    347       4.0015      1.00000
    348       4.0161      1.00000
    349       4.0243      1.00000
    350       4.0508      1.00000
    351       4.0761      1.00000
    352       4.0956      1.00000
    353       4.1172      1.00000
    354       4.1398      1.00000
    355       4.1782      1.00000
    356       4.2327      1.00000
    357       4.3011      1.00000
    358       4.3140      1.00000
    359       4.3329      1.00000
    360       4.3582      1.00000
    361       4.3969      1.00000
    362       4.4248      1.00000
    363       4.4447      1.00000
    364       4.4645      1.00000
    365       4.4952      1.00000
    366       4.5157      1.00000
    367       4.5594      1.00000
    368       4.5796      1.00000
    369       4.6101      1.00000
    370       4.6430      1.00000
    371       4.6592      1.00000
    372       4.6932      1.00000
    373       4.7371      1.00000
    374       4.7644      1.00000
    375       4.7799      1.00000
    376       4.8045      1.00000
    377       4.8116      1.00000
    378       4.8421      1.00000
    379       4.8750      1.00000
    380       4.9007      1.00000
    381       7.6335      1.00000
    382       8.2180      0.00000
    383       8.2272      0.00000
    384       8.2421      0.00000
    385       8.2896      0.00000
    386       8.3554      0.00000
    387       8.3986      0.00000
    388       8.4408      0.00000
    389       8.4941      0.00000
    390       8.5452      0.00000
    391       8.5509      0.00000
    392       8.5688      0.00000
    393       8.5843      0.00000
    394       8.5961      0.00000
    395       8.6342      0.00000
    396       8.6572      0.00000
    397       8.6723      0.00000
    398       8.6789      0.00000
    399       8.6837      0.00000
    400       8.6891      0.00000
    401       8.6974      0.00000
    402       8.6992      0.00000
    403       8.7187      0.00000
    404       8.7347      0.00000
    405       8.7399      0.00000
    406       8.7434      0.00000
    407       8.7461      0.00000
    408       8.7529      0.00000
    409       8.7720      0.00000
    410       8.7779      0.00000
    411       8.7865      0.00000
    412       8.7916      0.00000
    413       8.7964      0.00000
    414       8.8016      0.00000
    415       8.8057      0.00000
    416       8.8155      0.00000
    417       8.8206      0.00000
    418       8.8267      0.00000
    419       8.8305      0.00000
    420       8.8329      0.00000
    421       8.8441      0.00000
    422       8.8451      0.00000
    423       8.8520      0.00000
    424       8.8597      0.00000
    425       8.8642      0.00000
    426       8.8754      0.00000
    427       8.8780      0.00000
    428       8.8830      0.00000
    429       8.8891      0.00000
    430       8.8915      0.00000
    431       8.9008      0.00000
    432       8.9045      0.00000
    433       8.9090      0.00000
    434       8.9161      0.00000
    435       8.9212      0.00000
    436       8.9276      0.00000
    437       8.9360      0.00000
    438       8.9407      0.00000
    439       8.9435      0.00000
    440       8.9482      0.00000
    441       8.9560      0.00000
    442       8.9632      0.00000
    443       8.9672      0.00000
    444       8.9741      0.00000
    445       8.9780      0.00000
    446       8.9887      0.00000
    447       8.9946      0.00000
    448       8.9959      0.00000
    449       9.0029      0.00000
    450       9.0057      0.00000
    451       9.0205      0.00000
    452       9.0230      0.00000
    453       9.0284      0.00000
    454       9.0367      0.00000
    455       9.0435      0.00000
    456       9.0506      0.00000
    457       9.0564      0.00000
    458       9.0656      0.00000
    459       9.0707      0.00000
    460       9.0795      0.00000
    461       9.0849      0.00000
    462       9.0973      0.00000
    463       9.1154      0.00000
    464       9.1360      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.721 -16.297   0.025   0.026   0.026  -0.020  -0.021  -0.016
-16.297   8.050  -0.011  -0.012  -0.013   0.010   0.010   0.010
  0.025  -0.011  10.552  -0.001   0.001  -5.302   0.003  -0.000
  0.026  -0.012  -0.001  10.551   0.007   0.003  -5.300  -0.006
  0.026  -0.013   0.001   0.007  10.552  -0.000  -0.006  -5.303
 -0.020   0.010  -5.302   0.003  -0.000  14.044  -0.003  -0.000
 -0.021   0.010   0.003  -5.300  -0.006  -0.003  14.043   0.005
 -0.016   0.010  -0.000  -0.006  -5.303  -0.000   0.005  14.045
  0.000  -0.000   0.008   0.000   0.007  -0.003  -0.000  -0.004
 -0.001   0.000   0.007   0.007   0.000  -0.005  -0.004  -0.000
 -0.000   0.000  -0.004   0.009  -0.004   0.003  -0.006   0.002
  0.004  -0.002   0.000   0.008   0.007  -0.000  -0.003  -0.005
 -0.000   0.000  -0.007   0.000   0.007   0.005  -0.000  -0.003
 -0.001   0.000  -0.016  -0.000  -0.013   0.007   0.000   0.009
  0.002  -0.001  -0.014  -0.013  -0.000   0.010   0.009   0.000
  0.001  -0.000   0.008  -0.017   0.008  -0.006   0.012  -0.004
 -0.008   0.003  -0.000  -0.015  -0.014   0.000   0.007   0.010
  0.000  -0.000   0.014  -0.000  -0.014  -0.010   0.000   0.007
  0.003  -0.001   0.012   0.000  -0.002  -0.003  -0.000   0.001
 -0.002   0.001   0.001  -0.001  -0.002   0.001   0.001   0.000
  0.002  -0.001   0.008  -0.002   0.000  -0.002   0.000  -0.000
 -0.005   0.003   0.002  -0.016  -0.000  -0.000   0.004  -0.001
  0.000  -0.000   0.000  -0.002   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.000  -0.001   0.002
 -0.001   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
  0.003  -0.001   0.012   0.000  -0.002  -0.003  -0.000   0.001
 -0.002   0.001   0.001  -0.001  -0.002   0.001   0.001   0.000
  0.002  -0.001   0.008  -0.002   0.000  -0.002   0.001  -0.000
 -0.005   0.002   0.002  -0.015  -0.000  -0.000   0.004  -0.001
  0.000  -0.000   0.000  -0.002   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.000  -0.001   0.002
 -0.001   0.001  -0.000  -0.001  -0.010  -0.000   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.718 -16.295   0.025   0.026   0.026  -0.019  -0.021  -0.016
-16.295   8.049  -0.011  -0.012  -0.013   0.010   0.010   0.010
  0.025  -0.011  10.551  -0.002   0.000  -5.301   0.003   0.000
  0.026  -0.012  -0.002  10.550   0.007   0.003  -5.299  -0.006
  0.026  -0.013   0.000   0.007  10.550   0.000  -0.006  -5.301
 -0.019   0.010  -5.301   0.003   0.000  14.043  -0.003  -0.000
 -0.021   0.010   0.003  -5.299  -0.006  -0.003  14.042   0.005
 -0.016   0.010   0.000  -0.006  -5.301  -0.000   0.005  14.044
  0.000  -0.000   0.008   0.000   0.007  -0.003  -0.000  -0.004
 -0.001   0.000   0.007   0.007   0.000  -0.005  -0.004  -0.000
 -0.000   0.000  -0.004   0.009  -0.004   0.003  -0.006   0.002
  0.004  -0.002   0.000   0.008   0.007  -0.000  -0.003  -0.005
 -0.000   0.000  -0.007   0.000   0.007   0.005  -0.000  -0.003
 -0.000   0.000  -0.016  -0.000  -0.014   0.007   0.000   0.009
  0.002  -0.001  -0.014  -0.013  -0.000   0.010   0.009   0.000
  0.001  -0.000   0.008  -0.017   0.008  -0.006   0.012  -0.004
 -0.008   0.003  -0.000  -0.015  -0.014   0.000   0.007   0.010
  0.000  -0.000   0.014  -0.000  -0.014  -0.010   0.000   0.007
  0.003  -0.001   0.013   0.000  -0.002  -0.004  -0.000   0.001
 -0.002   0.001   0.001  -0.000  -0.002   0.001   0.000   0.000
  0.002  -0.001   0.008  -0.002   0.000  -0.002   0.000  -0.000
 -0.005   0.003   0.002  -0.016  -0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.002   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.000  -0.001   0.002
 -0.001   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
  0.003  -0.001   0.012   0.000  -0.002  -0.003  -0.000   0.001
 -0.002   0.001   0.001  -0.000  -0.002   0.001   0.000   0.000
  0.002  -0.001   0.008  -0.002   0.000  -0.002   0.000  -0.000
 -0.004   0.002   0.002  -0.015  -0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.002   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.000  -0.000   0.002
 -0.001   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.903  -0.304   0.003   0.003   0.003   0.000   0.000   0.001   0.000   0.002   0.001  -0.000  -0.000   0.000  -0.000  -0.000
 -0.304   0.970   0.029   0.027   0.026  -0.011  -0.011  -0.007   0.011  -0.013  -0.008   0.054   0.001   0.003  -0.002  -0.002
  0.003   0.029   2.060  -0.001   0.000  -0.082   0.001  -0.000   0.014   0.022   0.004  -0.006   0.004  -0.000   0.000   0.001
  0.003   0.027  -0.001   2.060   0.001   0.001  -0.082  -0.001  -0.005   0.022  -0.010   0.008  -0.001  -0.000   0.001  -0.002
  0.003   0.026   0.000   0.001   2.061  -0.000  -0.001  -0.083   0.019  -0.005  -0.008   0.021   0.007   0.000  -0.000  -0.000
  0.000  -0.011  -0.082   0.001  -0.000   0.019  -0.000   0.000  -0.007  -0.012  -0.001   0.003  -0.001  -0.001  -0.002  -0.000
  0.000  -0.011   0.001  -0.082  -0.001  -0.000   0.019   0.001   0.003  -0.012   0.004  -0.004   0.000   0.001  -0.002   0.001
  0.001  -0.007  -0.000  -0.001  -0.083   0.000   0.001   0.019  -0.011   0.003   0.003  -0.013  -0.001  -0.002   0.001   0.000
  0.000   0.011   0.014  -0.005   0.019  -0.007   0.003  -0.011   0.806   0.054   0.006  -0.003  -0.021   0.161   0.011   0.001
  0.002  -0.013   0.022   0.022  -0.005  -0.012  -0.012   0.003   0.054   0.796   0.003   0.015   0.010   0.011   0.158   0.000
  0.001  -0.008   0.004  -0.010  -0.008  -0.001   0.004   0.003   0.006   0.003   0.282  -0.014   0.001   0.001   0.001   0.051
 -0.000   0.054  -0.006   0.008   0.021   0.003  -0.004  -0.013  -0.003   0.015  -0.014   0.797   0.006  -0.000   0.004  -0.003
 -0.000   0.001   0.004  -0.001   0.007  -0.001   0.000  -0.001  -0.021   0.010   0.001   0.006   0.284  -0.004   0.002   0.000
  0.000   0.003  -0.000  -0.000   0.000  -0.001   0.001  -0.002   0.161   0.011   0.001  -0.000  -0.004   0.034   0.003   0.000
 -0.000  -0.002   0.000   0.001  -0.000  -0.002  -0.002   0.001   0.011   0.158   0.001   0.004   0.002   0.003   0.033   0.000
 -0.000  -0.002   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.001   0.000   0.051  -0.003   0.000   0.000   0.000   0.009
  0.001   0.010  -0.000  -0.001   0.000   0.001  -0.000  -0.002  -0.000   0.004  -0.003   0.158   0.001   0.000   0.001  -0.001
  0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.004   0.003   0.000   0.001   0.052  -0.001   0.001   0.000
 -0.001   0.208   0.260   0.009  -0.030  -0.173  -0.003   0.012   0.103   0.175  -0.027  -0.017   0.106   0.019   0.034  -0.005
  0.002  -0.104   0.035   0.012  -0.010  -0.043  -0.016   0.000   0.485   0.148   0.039   0.432   0.064   0.103   0.029   0.007
 -0.007   0.170   0.184  -0.025   0.011  -0.126   0.003  -0.007   0.000   0.020   0.117  -0.007  -0.006  -0.003   0.004   0.022
  0.006  -0.321   0.022  -0.331  -0.027  -0.008   0.217   0.030   0.088  -0.179   0.127  -0.101   0.003   0.018  -0.035   0.023
  0.006   0.019   0.010   0.001   0.184  -0.007  -0.006  -0.127   0.133  -0.007   0.036   0.025   0.001   0.027  -0.002   0.006
  0.004   0.002   0.037   0.009   0.008  -0.011  -0.002  -0.006   0.057   0.033  -0.001  -0.009   0.147   0.011   0.006  -0.000
 -0.003  -0.126  -0.022  -0.010  -0.250   0.018   0.015   0.171  -0.099   0.096   0.057  -0.176   0.050  -0.020   0.020   0.010
  0.002  -0.229  -0.328  -0.009   0.036   0.196   0.002  -0.014  -0.117  -0.196   0.028   0.018  -0.118  -0.021  -0.038   0.006
 -0.002   0.112  -0.050  -0.015   0.013   0.049   0.017  -0.001  -0.530  -0.167  -0.043  -0.469  -0.072  -0.111  -0.032  -0.008
  0.008  -0.189  -0.234   0.028  -0.013   0.143  -0.004   0.008  -0.005  -0.022  -0.130   0.007   0.006   0.002  -0.004  -0.024
 -0.008   0.357  -0.028   0.418   0.040   0.010  -0.247  -0.035  -0.096   0.199  -0.146   0.116  -0.003  -0.020   0.038  -0.026
 -0.006  -0.027  -0.012  -0.003  -0.234   0.008   0.007   0.144  -0.148   0.007  -0.040  -0.028  -0.001  -0.029   0.002  -0.007
 -0.004  -0.002  -0.042  -0.010  -0.009   0.012   0.002   0.006  -0.063  -0.038   0.001   0.011  -0.162  -0.012  -0.007   0.000
  0.002   0.146   0.027   0.017   0.317  -0.020  -0.018  -0.194   0.108  -0.105  -0.063   0.198  -0.056   0.022  -0.022  -0.011
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.001   0.001   0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.001  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.002  -0.002  -0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.001   0.001   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.002  -0.001  -0.001   0.000   0.000  -0.000  -0.000
 -0.000   0.001  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000
  0.000   0.001  -0.001  -0.001  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000   0.001  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000
 -0.000   0.001   0.002   0.002   0.000  -0.000  -0.000   0.000   0.000   0.001   0.001   0.001   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000  -0.000   0.000
  0.000   0.001  -0.001  -0.000   0.001   0.000  -0.000   0.000  -0.000   0.002   0.001   0.001  -0.000  -0.000   0.000   0.000
  0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.001  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -33.25     11.37
 species Ce NT=   1 L=   0     0.990    -0.096
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.775
 species Ce NT=   1 L=   3     0.979     0.982
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.036   5.849   0.982   0.803   9.671
    2        2.034   5.843   0.968   0.790   9.635
    3        2.038   5.852   0.996   0.813   9.698
    4        2.033   5.846   0.952   0.785   9.616
    5        2.031   5.845   0.936   0.774   9.586
    6        2.031   5.840   0.931   0.781   9.583
    7        2.033   5.846   0.951   0.787   9.617
    8        2.032   5.844   0.951   0.764   9.590
    9        2.045   5.824   0.920   0.680   9.468
   10        2.031   5.841   0.933   0.782   9.587
   11        2.031   5.844   0.935   0.776   9.587
   12        2.038   5.850   0.994   0.814   9.696
   13        2.035   5.846   0.964   0.832   9.678
   14        2.034   5.843   0.940   0.776   9.592
   15        2.033   5.841   0.961   0.807   9.642
   16        2.032   5.841   0.953   0.786   9.612
   17        2.079   5.792   1.367   0.980  10.217
   18        2.032   5.846   0.949   0.778   9.605
   19        2.035   5.851   0.977   0.800   9.663
   20        2.058   5.827   0.975   1.161  10.021
   21        2.051   5.830   1.033   0.812   9.726
   22        2.034   5.846   0.959   0.802   9.641
   23        2.034   5.849   0.975   0.802   9.660
   24        2.031   5.844   0.937   0.783   9.595
   25        2.035   5.847   0.968   0.797   9.648
   26        2.035   5.849   0.984   0.792   9.660
   27        2.032   5.843   0.948   0.761   9.584
   28        2.037   5.833   0.763   0.382   9.015
   29        2.035   5.849   0.976   0.804   9.664
   30        2.030   5.841   0.941   0.796   9.608
   31        2.061   5.848   0.981   1.698  10.589
   32        2.032   5.841   0.921   0.762   9.557
   33        1.575   3.488   0.000   0.000   5.063
   34        1.591   3.581   0.000   0.000   5.172
   35        1.578   3.504   0.000   0.000   5.081
   36        1.579   3.521   0.000   0.000   5.099
   37        1.579   3.518   0.000   0.000   5.097
   38        1.577   3.492   0.000   0.000   5.069
   39        1.580   3.520   0.000   0.000   5.100
   40        1.579   3.524   0.000   0.000   5.103
   41        1.578   3.544   0.000   0.000   5.122
   42        1.580   3.527   0.000   0.000   5.107
   43        1.576   3.510   0.000   0.000   5.086
   44        1.577   3.507   0.000   0.000   5.085
   45        1.579   3.544   0.000   0.000   5.123
   46        1.579   3.524   0.000   0.000   5.103
   47        1.580   3.493   0.000   0.000   5.073
   48        1.580   3.489   0.000   0.000   5.069
   49        1.581   3.518   0.000   0.000   5.099
   50        1.576   3.496   0.000   0.000   5.072
   51        1.577   3.455   0.000   0.000   5.032
   52        1.583   3.529   0.000   0.000   5.112
   53        1.577   3.498   0.000   0.000   5.075
   54        1.577   3.495   0.000   0.000   5.072
   55        1.577   3.505   0.000   0.000   5.083
   56        1.578   3.510   0.000   0.000   5.087
   57        1.579   3.506   0.000   0.000   5.085
   58        1.578   3.476   0.000   0.000   5.054
   59        1.577   3.510   0.000   0.000   5.087
   60        1.575   3.491   0.000   0.000   5.066
   61        1.578   3.512   0.000   0.000   5.091
   62        1.578   3.513   0.000   0.000   5.091
   63        1.578   3.522   0.000   0.000   5.099
   64        1.580   3.541   0.000   0.000   5.122
   65        1.581   3.514   0.000   0.000   5.094
   66        1.576   3.494   0.000   0.000   5.070
   67        1.577   3.504   0.000   0.000   5.081
   68        1.580   3.505   0.000   0.000   5.085
   69        1.576   3.504   0.000   0.000   5.081
   70        1.581   3.529   0.000   0.000   5.109
   71        1.572   3.485   0.000   0.000   5.058
   72        1.576   3.501   0.000   0.000   5.076
   73        1.577   3.500   0.000   0.000   5.078
   74        1.581   3.528   0.000   0.000   5.109
   75        1.580   3.517   0.000   0.000   5.097
   76        1.581   3.525   0.000   0.000   5.106
   77        1.593   3.564   0.000   0.000   5.157
   78        1.578   3.512   0.000   0.000   5.090
   79        1.578   3.499   0.000   0.000   5.078
   80        1.585   3.577   0.000   0.000   5.162
   81        1.577   3.505   0.000   0.000   5.082
   82        1.577   3.495   0.000   0.000   5.072
   83        1.574   3.471   0.000   0.000   5.045
   84        1.583   3.518   0.000   0.000   5.100
   85        1.578   3.510   0.000   0.000   5.088
   86        1.577   3.503   0.000   0.000   5.080
   87        1.577   3.496   0.000   0.000   5.073
   88        1.578   3.514   0.000   0.000   5.092
   89        1.579   3.543   0.000   0.000   5.121
   90        1.580   3.541   0.000   0.000   5.121
   91        1.580   3.527   0.000   0.000   5.107
   92        1.579   3.511   0.000   0.000   5.090
   93        1.582   3.495   0.000   0.000   5.077
   94        1.579   3.480   0.000   0.000   5.059
   95        1.577   3.503   0.000   0.000   5.080
--------------------------------------------------
tot        164.657 408.167  30.924  26.260 630.007



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.004   0.004
    2        0.000  -0.000   0.000   0.002   0.002
    3        0.000  -0.000   0.000   0.000   0.001
    4        0.000  -0.000   0.000   0.003   0.004
    5        0.000  -0.000   0.000   0.002   0.003
    6        0.000  -0.000   0.001   0.010   0.011
    7        0.000  -0.000   0.001   0.006   0.007
    8        0.000  -0.000  -0.000   0.002   0.002
    9       -0.000   0.001  -0.014  -0.137  -0.150
   10       -0.000   0.000   0.000  -0.000  -0.000
   11       -0.000  -0.000   0.001   0.013   0.013
   12       -0.000   0.000   0.000  -0.000   0.000
   13        0.000  -0.000   0.001   0.043   0.043
   14       -0.000  -0.000   0.000   0.004   0.004
   15        0.000  -0.000   0.001   0.021   0.021
   16        0.000   0.000  -0.000  -0.001  -0.001
   17       -0.000  -0.001  -0.009  -0.059  -0.069
   18        0.000  -0.000  -0.000   0.002   0.002
   19        0.000   0.000  -0.000  -0.000  -0.000
   20       -0.002   0.001  -0.027  -0.495  -0.523
   21       -0.001   0.000  -0.013  -0.109  -0.123
   22        0.000  -0.000   0.001   0.011   0.011
   23        0.000  -0.000  -0.000   0.001   0.001
   24       -0.000   0.000  -0.000   0.002   0.002
   25        0.000  -0.000   0.001   0.006   0.006
   26        0.000  -0.000  -0.000   0.001   0.001
   27        0.000  -0.000  -0.000   0.004   0.004
   28       -0.001  -0.000   0.006   0.033   0.038
   29       -0.000   0.000  -0.000   0.003   0.003
   30        0.000  -0.001   0.001   0.038   0.038
   31       -0.012  -0.001   0.004   0.765   0.756
   32        0.001  -0.001   0.000   0.015   0.016
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000  -0.001   0.000   0.000  -0.001
   35        0.000   0.001   0.000   0.000   0.001
   36        0.000   0.002   0.000   0.000   0.002
   37        0.000  -0.000   0.000   0.000  -0.000
   38        0.000   0.003   0.000   0.000   0.003
   39        0.000   0.002   0.000   0.000   0.002
   40       -0.000  -0.001   0.000   0.000  -0.001
   41       -0.000  -0.005   0.000   0.000  -0.005
   42       -0.000  -0.000   0.000   0.000  -0.000
   43       -0.000  -0.001   0.000   0.000  -0.001
   44        0.000   0.001   0.000   0.000   0.001
   45       -0.000  -0.004   0.000   0.000  -0.004
   46        0.000   0.002   0.000   0.000   0.002
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.002   0.000   0.000  -0.002
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.001   0.000   0.000  -0.001
   51       -0.000  -0.003   0.000   0.000  -0.003
   52       -0.000  -0.001   0.000   0.000  -0.002
   53       -0.000  -0.000   0.000   0.000  -0.000
   54       -0.000   0.001   0.000   0.000   0.001
   55       -0.000  -0.000   0.000   0.000  -0.000
   56        0.000  -0.000   0.000   0.000  -0.000
   57        0.000   0.002   0.000   0.000   0.002
   58       -0.000  -0.002   0.000   0.000  -0.002
   59       -0.000  -0.001   0.000   0.000  -0.001
   60        0.000   0.000   0.000   0.000   0.000
   61       -0.000  -0.001   0.000   0.000  -0.001
   62       -0.000  -0.000   0.000   0.000  -0.000
   63        0.000   0.002   0.000   0.000   0.002
   64        0.000   0.006   0.000   0.000   0.007
   65       -0.000  -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67       -0.000  -0.001   0.000   0.000  -0.001
   68        0.000   0.003   0.000   0.000   0.003
   69       -0.000  -0.001   0.000   0.000  -0.001
   70       -0.000  -0.000   0.000   0.000  -0.000
   71        0.000   0.009   0.000   0.000   0.009
   72        0.000   0.006   0.000   0.000   0.006
   73        0.000  -0.000   0.000   0.000  -0.000
   74       -0.000  -0.001   0.000   0.000  -0.001
   75       -0.000  -0.001   0.000   0.000  -0.001
   76       -0.000  -0.001   0.000   0.000  -0.001
   77        0.000   0.004   0.000   0.000   0.004
   78       -0.000  -0.001   0.000   0.000  -0.001
   79        0.000   0.007   0.000   0.000   0.007
   80       -0.000   0.001   0.000   0.000   0.001
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.010   0.000   0.000   0.010
   83        0.001   0.012   0.000   0.000   0.012
   84       -0.000   0.003   0.000   0.000   0.003
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.001
   87       -0.000  -0.001   0.000   0.000  -0.001
   88       -0.000  -0.002   0.000   0.000  -0.002
   89       -0.000  -0.003   0.000   0.000  -0.003
   90       -0.000  -0.006   0.000   0.000  -0.006
   91       -0.000  -0.006   0.000   0.000  -0.006
   92       -0.000  -0.002   0.000   0.000  -0.002
   93       -0.000  -0.002   0.000   0.000  -0.002
   94       -0.000  -0.001   0.000   0.000  -0.001
   95       -0.000  -0.001   0.000   0.000  -0.001
--------------------------------------------------
tot         -0.016   0.013  -0.045   0.190   0.142

    CHARGE:  cpu time      0.0762: real time      0.0762
    FORLOC:  cpu time      0.0175: real time      0.0179
    FORHF :  cpu time     55.5024: real time     55.5344
    FORNL :  cpu time      0.6491: real time      0.6497
    STRESS:  cpu time      1.9516: real time      1.9537
    FORCOR:  cpu time      0.2745: real time      0.2745
    FORHAR:  cpu time      0.0262: real time      0.0262
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18311.78032-18283.80877-18239.89048  -130.74346  -144.01775   127.39967
  Hartree  3637.80471  3664.80808  3700.85142   -54.44208   -67.11210    48.68075
  E(xc)   -2771.71061 -2771.84808 -2772.09412    -0.41357    -0.19704     0.28448
  Local   -1549.11512 -1607.75542 -1691.58368   177.29391   212.56766  -174.43531
  n-local   716.40950   718.13631   720.51972     7.26670     2.05779    -2.64287
  augment  -574.09847  -571.07895  -568.72971     2.16728    -0.63646    -0.79595
  Kinetic 15532.65121 15535.14769 15530.24058    -5.01768    -3.11814     0.83268
  Fock     -976.41746  -978.94152  -978.59180     1.03050     2.29426    -1.08706
  -------------------------------------------------------------------------------------
  Total      63.91553    64.83144    60.89403    -2.85840     1.83822    -1.76361
  in kB      82.86148    84.04889    78.94435    -3.70569     2.38311    -2.28638
  external pressure =       81.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.140E+02 -.542E+02 -.522E+02   -.145E+02 0.495E+02 0.463E+02   0.647E+00 0.842E+00 0.911E+00   -.905E+00 0.446E+01 0.579E+01
   0.308E+02 -.354E+02 -.367E+02   -.314E+02 0.354E+02 0.359E+02   -.564E-01 0.202E+00 -.367E+00   -.188E+00 0.413E+00 0.196E+01
   0.284E+02 -.366E+02 -.863E+01   -.276E+02 0.360E+02 0.949E+01   -.285E+00 -.180E-01 -.262E+00   -.358E+00 0.924E+00 0.459E+00
   -.522E+02 -.699E+01 -.211E+02   0.520E+02 0.778E+01 0.200E+02   0.446E+00 -.337E+00 0.270E+00   0.831E+00 -.729E-01 0.129E+01
   -.169E+02 -.503E+02 -.665E+02   0.181E+02 0.500E+02 0.650E+02   -.611E+00 -.228E+00 -.263E+00   0.497E-01 -.933E-01 0.182E+01
   0.432E+02 0.411E+02 -.916E+02   -.429E+02 -.388E+02 0.878E+02   0.599E+00 0.372E+00 -.411E+00   -.127E+00 -.386E+01 0.479E+01
   -.616E+01 0.401E+02 -.260E+02   0.124E+01 -.403E+02 0.223E+02   0.731E+00 0.392E-01 -.797E-01   0.408E+01 -.491E+00 0.442E+01
   -.223E+02 -.617E+02 -.130E+00   0.226E+02 0.655E+02 -.254E+01   -.143E+00 0.942E+00 -.931E+00   0.981E-01 -.404E+01 0.370E+01
   0.129E+03 -.176E+03 -.123E+03   -.128E+03 0.176E+03 0.122E+03   -.311E+00 0.821E+00 0.951E+00   -.225E+00 0.242E+00 0.400E+00
   0.555E+02 0.516E+02 -.401E+01   -.561E+02 -.514E+02 0.498E+01   0.206E+00 -.160E+00 -.790E+00   0.233E-01 -.751E+00 0.344E+00
   0.613E+02 -.593E+02 0.509E+02   -.570E+02 0.595E+02 -.460E+02   -.568E+00 0.504E+00 0.241E+00   -.404E+01 -.210E+00 -.625E+01
   0.314E+02 -.747E+02 0.629E+02   -.312E+02 0.743E+02 -.626E+02   0.388E+00 0.618E+00 0.133E+00   -.209E+00 0.350E+00 -.189E+01
   -.171E+01 0.209E+01 -.104E+02   -.215E+01 -.491E+01 0.979E+01   0.813E-01 -.582E+00 0.347E+00   0.410E+01 0.350E+01 -.317E+00
   -.473E+02 -.528E+01 -.382E+02   0.462E+02 0.467E+01 0.365E+02   0.780E+00 0.682E+00 0.933E+00   0.425E+00 0.104E+00 0.898E+00
   0.302E+02 0.531E+02 -.574E+02   -.251E+02 -.521E+02 0.519E+02   -.127E+01 -.484E+00 0.106E+01   -.428E+01 0.246E+00 0.466E+01
   -.268E+02 -.183E+02 -.512E+02   0.276E+02 0.180E+02 0.514E+02   -.104E+01 -.253E+00 0.120E+01   -.318E+00 0.441E-01 -.502E+00
   -.325E+03 0.198E+03 -.968E+02   0.321E+03 -.201E+03 0.902E+02   0.586E+01 -.377E+01 0.640E+00   0.868E+00 0.539E+01 0.436E+01
   0.469E+02 0.821E+02 -.941E+01   -.431E+02 -.823E+02 0.625E+01   0.657E-01 0.191E+00 0.444E+00   -.387E+01 0.360E+00 0.340E+01
   -.418E+02 -.611E+01 0.236E+02   0.386E+02 0.106E+02 -.218E+02   0.118E+00 0.110E+00 -.498E+00   0.329E+01 -.454E+01 -.150E+01
   -.113E+03 -.149E+03 0.143E+03   0.113E+03 0.149E+03 -.141E+03   -.597E+00 0.327E-01 0.258E+00   0.210E+00 -.277E+00 -.159E+01
   0.130E+03 0.198E+03 0.185E+03   -.126E+03 -.195E+03 -.180E+03   -.283E+00 -.277E+01 -.110E+01   -.385E+01 -.135E+01 -.455E+01
   -.292E+02 0.261E+02 0.305E+02   0.252E+02 -.248E+02 -.272E+02   0.382E+00 -.181E+00 -.207E+00   0.405E+01 -.623E+00 -.461E+01
   0.156E+02 -.102E+02 0.711E+00   -.124E+02 0.121E+02 0.162E+01   -.282E+00 -.327E+00 0.395E+00   -.386E+01 -.164E+01 -.264E+01
   0.575E+02 -.491E+02 0.363E+02   -.575E+02 0.487E+02 -.357E+02   -.642E+00 0.266E-01 -.626E-01   0.327E+00 0.837E+00 0.199E+00
   0.231E+02 0.109E+02 0.204E+01   -.265E+02 -.854E+01 -.103E+01   -.624E-01 0.264E+00 -.428E+00   0.372E+01 -.333E+01 -.239E+00
   -.309E+02 0.351E+02 -.246E+02   0.260E+02 -.334E+02 0.209E+02   0.796E+00 -.148E+01 0.750E+00   0.401E+01 -.346E+00 0.361E+01
   -.498E+02 0.168E+02 0.569E+02   0.456E+02 -.218E+02 -.549E+02   0.579E+00 0.376E+00 -.116E+01   0.311E+01 0.410E+01 -.111E+01
   0.305E+02 0.536E+02 0.431E+02   -.265E+02 -.525E+02 -.381E+02   -.857E+00 -.225E+00 -.177E+00   -.388E+01 -.343E+00 -.459E+01
   -.530E+02 -.313E+01 0.231E+02   0.537E+02 0.289E+01 -.238E+02   0.417E+00 -.576E+00 -.219E+00   -.489E+00 0.473E+00 0.639E+00
   -.141E+02 0.457E+02 0.358E+02   0.177E+02 -.473E+02 -.319E+02   -.269E+00 -.686E+00 0.331E+00   -.326E+01 0.200E+01 -.435E+01
   0.283E+02 0.238E+02 0.500E+01   -.243E+02 -.227E+02 -.517E+00   0.131E+00 -.128E+00 -.112E+00   -.468E+01 -.114E+01 -.419E+01
   -.300E+02 0.178E+02 0.238E+02   0.270E+02 -.168E+02 -.204E+02   -.217E+00 -.815E-01 -.443E+00   0.441E+01 -.634E+00 -.370E+01
   -.147E+02 0.985E+01 0.190E+02   0.156E+02 -.122E+02 -.199E+02   -.587E+00 0.189E+01 0.938E+00   0.294E+00 0.538E+00 -.275E+00
   -.726E+01 -.300E+02 -.617E+02   -.491E+01 0.320E+02 0.627E+02   0.362E+01 -.664E+01 -.453E+01   0.711E+01 0.647E+01 0.562E+01
   -.587E+02 -.101E+01 0.355E+02   0.629E+02 -.367E+01 -.370E+02   -.194E+01 0.599E+00 0.728E+00   -.191E+01 0.396E+01 0.887E+00
   0.409E+02 0.559E+02 0.212E+02   -.403E+02 -.546E+02 -.210E+02   0.119E+00 -.384E+00 0.199E+00   -.804E+00 -.786E+00 -.225E+00
   0.794E+00 0.144E+02 -.227E+02   -.390E+01 -.134E+02 0.252E+02   0.152E+01 -.959E+00 -.199E+01   0.159E+01 -.553E+00 -.279E-01
   -.358E+02 -.385E+02 0.145E+02   0.369E+02 0.420E+02 -.121E+02   0.283E+00 0.399E+00 0.184E+00   -.138E+01 -.380E+01 -.281E+01
   0.294E+02 -.294E+01 0.438E+02   -.278E+02 0.259E+01 -.435E+02   -.134E+01 0.478E+00 0.140E+01   -.219E+00 0.149E+00 -.145E+01
   -.137E+02 -.107E+02 0.759E+00   0.102E+02 0.124E+02 0.249E+01   0.676E+00 -.982E+00 -.153E+01   0.291E+01 -.335E+00 -.144E+01
   -.591E+01 0.234E+02 0.115E+02   0.457E-01 -.167E+02 -.462E+01   -.463E+00 0.252E+00 0.680E+00   0.630E+01 -.761E+01 -.740E+01
   -.216E+01 -.152E+02 -.150E+02   0.199E+01 0.167E+02 0.134E+02   -.176E+00 -.124E+01 0.140E+01   0.405E+00 0.498E-01 0.382E+00
   -.517E+01 0.570E+01 -.147E+02   0.552E+01 -.525E+01 0.152E+02   0.132E+00 -.664E+00 -.151E+00   -.761E+00 0.186E+00 -.497E+00
   -.790E+02 -.490E+01 -.158E+02   0.821E+02 0.602E+01 0.145E+02   -.298E+01 -.171E+01 -.244E-01   0.447E-01 0.430E+00 0.607E+00
   0.938E+01 0.118E+02 -.784E+00   -.174E+01 -.874E+01 -.373E+01   0.725E-01 0.238E+01 -.100E+01   -.755E+01 -.560E+01 0.593E+01
   0.489E+02 -.407E+02 0.152E+02   -.475E+02 0.401E+02 -.128E+02   -.342E+00 -.789E+00 -.356E+00   -.190E+01 0.142E+01 -.222E+01
   0.361E+02 0.357E+02 0.470E+02   -.234E+02 -.312E+02 -.358E+02   0.188E+01 -.109E+01 0.249E+01   -.148E+02 -.325E+01 -.143E+02
   -.449E+00 -.342E+01 0.445E+01   -.459E+01 -.280E+01 0.572E+01   -.781E+00 -.240E-04 -.329E+00   0.598E+01 0.639E+01 -.947E+01
   -.252E+02 -.168E+02 -.196E+01   0.263E+02 0.166E+02 0.385E+01   -.134E+01 -.154E+00 -.179E+00   0.609E+00 0.233E+00 -.693E+00
   -.399E+01 -.361E+01 -.129E+01   0.596E+01 0.345E+01 0.385E+00   -.127E+01 0.107E+01 0.205E+00   -.584E+00 -.642E+00 0.671E+00
   0.937E+01 0.370E+02 -.288E+02   -.178E+02 -.306E+02 0.230E+02   0.405E+00 0.137E+01 -.172E+01   0.800E+01 -.817E+01 0.784E+01
   0.422E+01 0.213E+01 0.297E+01   -.837E+01 -.757E+00 -.367E+01   0.157E+01 -.110E+01 -.504E-01   0.211E+01 -.166E+00 0.642E+00
   -.136E+02 -.142E+02 -.681E+01   0.141E+02 0.150E+02 0.604E+01   -.396E+00 -.737E+00 0.413E+00   -.309E+00 -.211E+00 0.503E+00
   0.482E+02 0.466E+01 -.478E+02   -.482E+02 -.344E+01 0.463E+02   0.754E+00 -.147E-01 -.133E+00   -.117E+01 -.170E+01 0.189E+01
   0.777E+01 0.272E+02 -.107E+02   -.895E+01 -.279E+02 0.101E+02   0.137E-01 0.258E+00 0.873E-02   0.769E+00 -.109E+00 0.768E+00
   -.103E+02 -.642E+01 0.625E+01   0.922E+01 0.805E+01 -.102E+02   0.387E+00 -.842E+00 0.198E+01   0.554E+00 -.386E+00 0.200E+01
   -.159E+02 -.343E+02 0.480E+02   0.162E+02 0.364E+02 -.508E+02   -.864E+00 0.423E+00 0.170E+01   0.134E+01 -.246E+01 0.650E+00
   0.346E+02 0.270E+01 -.360E+01   -.284E+02 -.965E+01 -.365E+01   0.235E+01 -.575E+00 -.159E+00   -.894E+01 0.724E+01 0.716E+01
   0.101E+02 -.182E+02 -.122E+02   -.111E+02 0.166E+02 0.115E+02   0.114E+01 -.249E+00 -.690E+00   0.239E+00 0.159E+01 0.139E+01
   0.631E+01 0.898E+02 -.497E+02   -.659E+01 -.936E+02 0.478E+02   0.195E+01 0.346E+01 -.121E+01   -.144E+01 0.202E+00 0.281E+01
   0.256E+02 0.158E+02 -.217E+02   -.276E+02 -.172E+02 0.209E+02   0.148E+01 0.515E-01 -.117E+01   0.226E+00 0.762E+00 0.190E+01
   -.155E+02 -.218E+02 -.283E+02   0.166E+02 0.212E+02 0.302E+02   -.724E+00 0.443E+00 -.221E+01   0.902E-01 0.190E+00 0.578E+00
   0.885E+01 -.346E+02 -.319E+02   -.112E+02 0.326E+02 0.276E+02   0.757E+00 0.416E+00 0.148E+01   0.172E+01 0.144E+01 0.273E+01
   0.202E+02 -.324E+02 -.119E+02   -.167E+02 0.291E+02 0.727E+01   -.118E+01 0.845E+00 0.126E+01   -.227E+01 0.234E+01 0.303E+01
   0.235E+02 -.181E+01 -.151E+02   -.265E+02 0.123E+01 0.147E+02   0.239E+01 0.779E+00 -.581E+00   0.800E-01 0.329E-01 0.386E+00
   -.142E+02 -.457E+02 0.151E+02   0.142E+02 0.470E+02 -.142E+02   0.303E+00 -.569E+00 -.532E+00   0.400E-01 -.165E+00 -.560E+00
   -.331E+02 -.711E+01 -.219E+02   0.348E+02 0.580E+01 0.213E+02   -.170E+01 0.168E+01 0.665E-01   0.167E+00 -.418E+00 0.723E+00
   0.268E+02 -.507E+02 -.132E+03   -.311E+02 0.553E+02 0.133E+03   0.226E+01 -.200E+01 -.311E+01   0.175E+01 -.201E+01 0.295E+01
   0.173E+02 0.342E+02 -.197E+02   -.163E+02 -.344E+02 0.173E+02   -.142E+01 0.111E+01 0.857E+00   0.373E+00 -.756E+00 0.169E+01
   -.107E+02 0.692E+01 0.717E+01   0.948E+01 -.685E+01 -.929E+01   0.563E+00 -.389E+00 0.944E+00   0.766E+00 -.234E-01 0.865E+00
   -.101E+01 -.936E+02 0.254E+02   -.276E+01 0.950E+02 -.213E+02   0.542E-01 0.942E+00 0.214E+00   0.391E+01 -.215E+01 -.478E+01
   0.112E+03 -.527E+02 0.181E+02   -.111E+03 0.567E+02 -.156E+02   -.137E+00 -.131E+01 -.309E+00   -.239E+01 -.143E+01 -.233E+01
   -.234E+02 0.158E+02 0.302E+01   0.236E+02 -.158E+02 -.340E+01   -.126E+01 -.152E-02 0.385E+00   0.175E+01 0.171E+00 0.234E+00
   0.444E+02 -.236E+02 0.138E+02   -.458E+02 0.224E+02 -.123E+02   0.495E+00 -.178E+00 0.618E+00   0.549E-01 0.125E+01 -.165E+01
   0.879E+01 0.225E+01 0.382E+02   -.115E+02 -.420E+01 -.397E+02   0.218E+01 0.153E+01 0.129E+01   0.582E+00 0.555E+00 -.518E+00
   -.302E+00 -.572E+01 -.135E+02   -.680E+00 0.511E+01 0.135E+02   -.287E+00 0.614E-01 -.775E-01   0.807E+00 0.580E+00 0.664E+00
   -.588E+01 -.173E+02 0.764E+02   0.542E+00 0.224E+02 -.892E+02   0.255E+01 -.336E+01 0.669E+01   0.708E+00 0.675E+00 0.216E+01
   0.986E+01 -.238E+01 -.288E+02   -.775E+01 0.387E+01 0.271E+02   -.981E+00 -.216E+01 -.850E+00   -.154E+01 0.408E+00 0.287E+01
   -.735E+02 0.118E+02 -.122E+02   0.735E+02 -.180E+02 0.166E+02   0.173E+01 0.218E+01 -.143E+01   -.191E+01 0.413E+01 -.241E+01
   0.411E+02 0.891E+02 0.655E+02   -.314E+02 -.933E+02 -.729E+02   0.806E+00 -.336E+01 0.166E+00   -.112E+02 0.674E+01 0.524E+01
   0.144E+02 -.760E+01 0.167E+02   -.124E+02 0.918E+01 -.171E+02   -.133E+01 -.158E+01 0.134E+01   -.911E+00 0.330E+00 -.873E+00
   -.473E+01 -.130E+02 -.692E+00   0.532E+01 0.143E+02 0.166E+01   0.196E+01 0.283E+01 -.256E+01   -.274E+01 -.393E+01 0.197E+01
   0.730E+01 -.192E+02 0.851E+02   -.957E+01 0.160E+02 -.844E+02   -.165E+00 -.792E+00 -.101E+01   0.253E+01 0.452E+01 0.365E+00
   -.703E+01 0.181E+02 0.697E+01   0.439E+01 -.851E+01 0.381E+01   -.228E+01 -.131E+01 -.140E+01   0.536E+01 -.787E+01 -.877E+01
   -.227E+02 0.316E+02 -.716E-01   0.211E+02 -.320E+02 0.187E+01   -.126E+01 0.203E+00 0.300E+00   0.291E+01 -.672E+00 -.162E+01
   0.773E+01 -.368E+02 -.102E+02   -.738E+01 0.375E+02 0.932E+01   0.262E+00 -.118E+01 -.722E+00   -.639E+00 0.757E+00 0.120E+01
   0.287E+02 -.121E+01 -.257E+02   -.301E+02 0.170E+01 0.268E+02   0.958E+00 0.481E+00 -.183E+01   0.564E+00 -.970E+00 0.934E+00
   -.121E+02 0.280E+01 -.654E+01   0.106E+02 -.222E+01 0.651E+01   -.374E-01 0.331E+00 -.381E+00   0.166E+01 -.503E+00 0.359E+00
   -.267E+02 0.285E+02 -.171E+02   0.206E+02 -.238E+02 0.132E+02   -.829E+00 0.154E+01 -.232E+01   0.705E+01 -.687E+01 0.623E+01
   -.247E+02 0.103E+02 0.355E+02   0.199E+02 -.159E+02 -.305E+02   -.165E+01 -.138E+01 0.299E+01   0.630E+01 0.671E+01 -.793E+01
   0.208E+02 -.181E+01 0.239E+02   -.559E+01 0.336E+01 -.821E+01   0.200E+01 0.385E+00 0.628E+00   -.167E+02 -.163E+01 -.162E+02
   -.305E+02 -.774E+00 -.990E+01   0.320E+02 -.916E+00 0.882E+01   -.939E+00 0.141E+01 0.907E+00   -.382E+00 0.403E+00 0.348E+00
   0.104E+02 0.357E+02 -.947E+00   -.252E+01 -.305E+02 -.875E+01   -.457E+00 0.553E+00 0.307E+01   -.741E+01 -.599E+01 0.609E+01
   -.107E+02 -.742E+01 -.285E+01   0.394E+01 0.729E+00 -.501E+01   -.713E+00 -.323E+00 -.114E+00   0.767E+01 0.723E+01 0.778E+01
   -.848E+01 0.160E+02 -.563E+01   0.103E+02 -.165E+02 0.635E+01   -.162E+01 0.635E+00 -.380E+00   -.595E+00 -.411E+00 -.399E+00
 -----------------------------------------------------------------------------------------------
   -.762E+01 0.203E+02 -.550E+01   -.103E-12 -.146E-12 -.296E-12   0.109E+02 -.133E+02 0.183E+01   -.597E+01 -.376E+01 0.285E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.41567     -0.00092     -0.09790        -0.537876      0.899076      1.066073
      8.09347      2.68938     -0.08897        -0.947839      0.697402      0.614933
      8.07885      0.03057      2.57217         0.023972      0.371406      0.997719
      0.00205      0.04997     10.60258         1.301108      0.302016      0.516850
      2.70165      2.75816      0.00313         0.498375     -0.743859     -0.050151
      5.30426      5.40232      0.03249         1.006106     -1.143961      0.485814
      8.05627      8.12115     10.66439         0.120546     -0.597558      0.713222
      2.69208     10.66622      2.67000         0.241294      0.932703     -0.182498
      5.41219      2.54918      2.57116         0.210312      0.739602      0.442721
      8.08885      5.40261      2.66104        -0.371655     -0.756629      0.303088
      5.41010     10.67128      5.34324        -0.500162      0.646526     -1.038111
      8.00002      2.64275      5.32965         0.498844      0.787148     -1.487347
      8.06007      0.06637      7.95865         0.347171     -0.057628     -0.455544
     -0.01303      5.36263      0.00082         0.335749      0.384435      0.361226
      2.80274      8.06047      0.02808        -0.844002      0.647203      0.571911
      0.09887      2.70442      2.58007        -0.817181     -0.708506      1.293134
      2.30087      5.62680      2.96848         4.573387     -3.043400     -1.264673
      5.40724      8.01513      2.64915        -0.052869      0.395766      0.835959
     -0.01275      0.05223      5.32146         0.233621      0.091695     -0.437247
      2.62806      2.62201      5.41974        -0.577390     -0.620635      0.193334
      5.43522      5.54783      5.51279        -0.374713     -1.573530     -1.136633
      8.04450      8.07060      5.37238         0.586336      0.437686     -1.536879
      2.74460      0.07355      8.05558        -1.137524     -0.199105      0.221285
      5.38623      2.70619      7.95832        -0.567146      0.416861      0.731330
      7.99617      5.40662      8.08101         0.226556     -0.631663      0.220381
     -0.07110      8.22104      2.62220         0.151186     -0.505614      0.894339
     -0.10603      5.41611      5.49196        -0.330359     -0.383045     -0.641718
      2.71162      8.16204      5.44492        -0.980037      0.570407      0.203904
     -0.04403      2.77164      8.01817         0.827291     -0.519502     -0.341215
      2.64448      5.44588      8.07224        -0.013218     -0.504671      0.043033
      5.39569      8.11703      8.06050        -0.560403     -0.187252      0.114701
      0.00413      8.10163      8.10450         1.116337      0.291750     -0.941210
      9.30719      4.08068      4.12209         0.578852      0.395725     -0.092155
      1.20822      6.78569      4.13702        -0.881641      0.825635      1.357299
      1.24810      4.14615      6.72840         0.151150     -0.032969      0.159435
      6.74653      6.60682      3.97728        -0.102344      0.106813      0.199645
      9.36958      9.49092      3.92577         0.238130     -0.707602      0.208082
      1.36585      1.33498      3.94258         0.091461      0.157293     -0.124956
      6.68982      4.02994      6.64438        -0.116038      0.370376      0.539008
      9.34435      6.74738      6.72081         0.243310      0.251057      0.052326
      1.30932      9.55446      6.73855        -0.104642     -0.638395      0.258610
      9.36400      4.02719      9.41336         0.034713      0.108547      0.454546
      1.36783      6.77331      9.53433        -0.265201     -0.123341     -0.147726
      1.45549      4.09990      1.44253        -0.365608     -0.426295     -0.708162
      4.04270      9.44901      3.92456         0.191858      0.228590      0.265627
      6.80467      1.18231      4.01119        -0.831263     -0.055814     -0.246737
      4.02905      6.71325      6.97307         0.152788     -0.030487     -0.287690
      6.71306      9.39581      6.63327         0.047196      0.191667      0.324751
      9.37099      1.41509      6.51850         0.154025     -0.094708      1.015530
      3.97602      4.04076      9.28317        -0.063039      0.448482     -0.008130
      6.70332      6.79944      9.37280         0.056867     -0.220712     -0.016502
      9.45980      9.40510      9.33021        -0.237132     -0.044097     -0.113833
      1.39315      1.46332      9.31038        -0.253257     -0.258400      0.213444
      6.89426      4.15127      1.19504        -0.341571     -0.503676      0.311344
      9.47573      6.86290      1.24404        -0.408029     -0.461215      0.192237
      1.39314      9.31137      1.28762        -0.096540      0.283641      0.311070
      3.99736      1.34046      6.78073         0.685024      0.117341     -0.244719
      4.09708      9.44459      9.39943        -0.030731     -0.379242     -0.273132
      6.71168      1.41538      9.30172         0.592709     -0.231870     -0.138214
      3.94609      6.66548      1.60289         0.550123      0.382804     -0.592972
      6.77198      9.47376      1.28063        -0.034447     -0.591783     -0.239310
      9.36510      1.39663      1.16296         0.342105      0.099860     -0.095985
      3.96013      1.28646      1.34390         0.277540     -0.140753      0.147518
      6.72763      1.39340      1.26303        -0.099020     -0.013533     -0.187545
      9.52986      4.05604      1.43196        -0.152190      0.368517     -0.758345
      9.40153      1.34680      3.89324         0.389079      0.497756     -0.311358
      1.31203      1.32802      1.23265        -0.063047      0.192883      0.221221
      4.17028      3.90566      1.26154         0.023594      0.405751      0.350682
      6.73535      6.75641      1.27802        -0.299091      0.323648      0.231968
      9.41903      9.52384      1.25017         0.233087     -0.415787     -0.173372
      4.05788      1.40558      4.11562         0.213214      0.417058     -0.465151
      6.65669      3.81112      3.95013        -0.911572      1.083511     -0.173324
      9.31319      6.77143      3.96595         0.575168      0.195531      0.304321
      6.74865      1.33598      6.63292        -0.766958     -0.185147      0.525123
      9.29247      4.05177      6.83544         0.351842      0.379809     -0.487663
      9.45774      1.33066      9.18541        -0.516299      0.044853      0.590275
      1.33069      6.63083      1.66958        -1.700654      1.960536     -2.974957
      4.16631      9.39534      1.28179        -0.568865     -0.584311      0.120335
      1.31657      3.99965      4.07710         0.102998      0.507616      0.331755
      4.22262      6.92963      4.42844        -0.573034     -1.361823     -1.962178
      6.75648      9.27239      3.95146        -0.448265      0.095885      0.326379
      1.31118      1.37822      6.66892         0.113809      0.656014     -0.002059
      3.99116      4.02893      6.49548         0.083035      0.410302     -0.055278
      6.72544      6.76137      6.69050         0.095558      0.194529      0.407736
      9.37783      9.51502      6.61705        -0.201900     -0.865657      0.547057
      4.07550      1.38185      9.45406         0.026411      0.097563     -0.471388
      6.64003      4.07566      9.32124         0.174705      0.073545     -0.111350
      9.39633      6.66136      9.36788         0.128157      0.467024     -0.101927
      1.31708      9.47084      3.99411        -0.001198     -0.433784     -0.264537
      1.32053      6.83612      6.78402        -0.439917     -0.520524      0.471991
      4.02347      9.43472      6.71630         0.909066      0.381871      0.166209
      1.28527      4.08291      9.39773         0.001402      0.343777      0.319497
      4.04394      6.75069      9.55785        -0.089803     -0.155407     -0.084011
      6.78800      9.45881      9.33530         0.112520      0.174456     -0.209747
      1.46572      9.45579      9.40276        -0.644010     -0.198059     -0.112334
 -----------------------------------------------------------------------------------
    total drift:                               -0.406892     -0.447873     -0.052124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1017.71819940 eV

  energy  without entropy=    -1017.71197205  energy(sigma->0) =    -1017.71508572

 d Force = 0.1141902E+01[ 0.965E+00, 0.132E+01]  d Energy = 0.5287175E+00 0.613E+00
 d Force = 0.3745129E+02[ 0.351E+02, 0.398E+02]  d Ewald  = 0.3743611E+02 0.152E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9771: real time      3.9790


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.528718  1 .order   -1.141902   -1.318712   -0.965092
  (g-gl).g =-0.114E+00      g.g   = 0.103E+02  gl.gl    = 0.258E+02
 g(Force)  = 0.103E+02   g(Stress)= 0.000E+00 ortho     =-0.181E+00
 gamma     =  -0.00441
 trial     =   0.12858
 opt step  =   0.47951  (harmonic =   0.47951) maximal distance =0.14477385
 next E    = -1019.648336   (d E  =  -2.45885)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0355: real time      0.0791
    FEWALD:  cpu time      0.0061: real time      0.0064

 real space projection operators:
  total allocation   :      64580.94 KBytes
  max/ min on nodes  :       4808.06       3679.31

    ORTHCH:  cpu time      0.2131: real time      0.2139
     LOOP+:  cpu time   1325.6227: real time   1326.9592


--------------------------------------- Ionic step       20  -------------------------------------------




--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2709: real time      0.2711
    SETDIJ:  cpu time      3.7111: real time      3.7131
     EDDAV:  cpu time     26.7091: real time     26.7265
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7719: real time     30.7915

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) : 0.4155757E+01  (-0.2581049E+02)
 number of electron     762.0000045 magnetization       0.0000000
 augmentation part      -16.1950810 magnetization       0.1570080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10910.74950783
  -exchange      EXHF   =      2069.68977639
  -V(xc)+E(xc)   XCENC  =      1529.64218884
  PAW double counting   =     61632.18292695   -61024.23176033
  entropy T*S    EENTRO =        -0.00345016
  eigenvalues    EBANDS =     -4687.40582847
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.63360028 eV

  energy without entropy =    -1010.63015012  energy(sigma->0) =    -1010.63187520
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2963
    SETDIJ:  cpu time      3.7094: real time      3.7107
     EDDAV:  cpu time     27.6115: real time     27.6302
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.6837: real time     31.7176

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.8146404E+01  (-0.6463015E+01)
 number of electron     762.0000047 magnetization      -0.0000000
 augmentation part      -16.1840417 magnetization       0.2246750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10908.25378170
  -exchange      EXHF   =      2068.04114578
  -V(xc)+E(xc)   XCENC  =      1529.07389900
  PAW double counting   =     61591.81920450   -60983.71008116
  entropy T*S    EENTRO =        -0.00320446
  eigenvalues    EBANDS =     -4695.98924032
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.78000403 eV

  energy without entropy =    -1018.77679957  energy(sigma->0) =    -1018.77840180
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2949
    SETDIJ:  cpu time      3.7080: real time      3.7098
     EDDAV:  cpu time     27.3293: real time     27.3472
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0805: real time      0.0805
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3996: real time     31.4348

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.3035653E+01  (-0.2121183E+01)
 number of electron     762.0000048 magnetization       0.0000000
 augmentation part      -16.2384285 magnetization       0.2202814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10907.39168640
  -exchange      EXHF   =      2069.36512133
  -V(xc)+E(xc)   XCENC  =      1529.41750281
  PAW double counting   =     61519.68356165   -60911.83898873
  entropy T*S    EENTRO =        -0.00244606
  eigenvalues    EBANDS =     -4695.21946958
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.74435064 eV

  energy without entropy =    -1015.74190458  energy(sigma->0) =    -1015.74312761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2921: real time      0.2962
    SETDIJ:  cpu time      3.6963: real time      3.6976
     EDDAV:  cpu time     27.3164: real time     27.3363
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3858: real time     31.4112

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.3634033E+01  (-0.3807248E+01)
 number of electron     762.0000049 magnetization      -0.0000000
 augmentation part      -16.2202227 magnetization       0.1914470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10904.57732633
  -exchange      EXHF   =      2068.17536003
  -V(xc)+E(xc)   XCENC  =      1529.04678479
  PAW double counting   =     61475.12252695   -60866.94036578
  entropy T*S    EENTRO =        -0.02800474
  eigenvalues    EBANDS =     -4700.41941283
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.37838358 eV

  energy without entropy =    -1019.35037884  energy(sigma->0) =    -1019.36438121
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2956
    SETDIJ:  cpu time      3.6919: real time      3.6937
     EDDAV:  cpu time     27.2528: real time     27.2716
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3069: real time     31.3418

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.2414535E+01  (-0.1479232E+01)
 number of electron     762.0000049 magnetization      -0.0000000
 augmentation part      -16.4770827 magnetization       0.2161490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10905.48955850
  -exchange      EXHF   =      2068.26649537
  -V(xc)+E(xc)   XCENC  =      1529.15528469
  PAW double counting   =     61440.50074171   -60832.29568452
  entropy T*S    EENTRO =        -0.02745107
  eigenvalues    EBANDS =     -4697.31573043
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.96384842 eV

  energy without entropy =    -1016.93639735  energy(sigma->0) =    -1016.95012288
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2965
    SETDIJ:  cpu time      3.6949: real time      3.6962
     EDDAV:  cpu time     27.6502: real time     27.6672
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7207: real time     31.7395

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.9572792E+00  (-0.1035088E+01)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.4642516 magnetization       0.2931003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10905.30394235
  -exchange      EXHF   =      2068.94291390
  -V(xc)+E(xc)   XCENC  =      1529.22881782
  PAW double counting   =     61421.78622837   -60812.87646440
  entropy T*S    EENTRO =        -0.00289400
  eigenvalues    EBANDS =     -4699.93784126
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.92112760 eV

  energy without entropy =    -1017.91823359  energy(sigma->0) =    -1017.91968059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2958
    SETDIJ:  cpu time      3.6982: real time      3.6999
     EDDAV:  cpu time     27.1860: real time     27.2036
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2446: real time     31.2803

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1862347E+01  (-0.1089156E+01)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.2991481 magnetization       0.2614509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10904.05026628
  -exchange      EXHF   =      2070.03017123
  -V(xc)+E(xc)   XCENC  =      1529.56097341
  PAW double counting   =     61408.65281104   -60799.83946943
  entropy T*S    EENTRO =        -0.00005076
  eigenvalues    EBANDS =     -4700.65500368
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.05878015 eV

  energy without entropy =    -1016.05872939  energy(sigma->0) =    -1016.05875477
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2959
    SETDIJ:  cpu time      3.6969: real time      3.6981
     EDDAV:  cpu time     27.3626: real time     27.3809
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.4198: real time     31.4565

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.3374631E+01  (-0.3540457E+01)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.3064115 magnetization       0.2115712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10900.96833054
  -exchange      EXHF   =      2068.19469428
  -V(xc)+E(xc)   XCENC  =      1529.04122626
  PAW double counting   =     61400.78548026   -60792.10007129
  entropy T*S    EENTRO =        -0.02373160
  eigenvalues    EBANDS =     -4704.60473311
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.43341140 eV

  energy without entropy =    -1019.40967980  energy(sigma->0) =    -1019.42154560
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3040: real time      0.3188
    SETDIJ:  cpu time      3.6993: real time      3.7011
     EDDAV:  cpu time     27.5264: real time     27.5450
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6106: real time     31.6457

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.2115387E+01  (-0.8999186E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.5762157 magnetization       0.2457713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10901.92904029
  -exchange      EXHF   =      2067.98172650
  -V(xc)+E(xc)   XCENC  =      1528.99077803
  PAW double counting   =     61390.17173028   -60781.43370627
  entropy T*S    EENTRO =        -0.00092240
  eigenvalues    EBANDS =     -4701.34064432
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.31802414 eV

  energy without entropy =    -1017.31710174  energy(sigma->0) =    -1017.31756294
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2950
    SETDIJ:  cpu time      3.7119: real time      3.7132
     EDDAV:  cpu time     27.3470: real time     27.3664
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0800: real time      0.0800
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4205: real time     31.4570

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.3946905E+00  (-0.6948023E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.5341098 magnetization       0.3182627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10904.71190478
  -exchange      EXHF   =      2069.64033704
  -V(xc)+E(xc)   XCENC  =      1529.23105970
  PAW double counting   =     61385.81125920   -60776.42910798
  entropy T*S    EENTRO =        -0.00369306
  eigenvalues    EBANDS =     -4701.49271915
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.71271469 eV

  energy without entropy =    -1017.70902163  energy(sigma->0) =    -1017.71086816
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.6938: real time      3.6955
     EDDAV:  cpu time     27.1051: real time     27.1248
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1748: real time     31.1963

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1515371E+01  (-0.9413873E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.3557071 magnetization       0.2760155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10904.00785113
  -exchange      EXHF   =      2070.20201554
  -V(xc)+E(xc)   XCENC  =      1529.55832081
  PAW double counting   =     61385.17068717   -60775.96183661
  entropy T*S    EENTRO =        -0.00002570
  eigenvalues    EBANDS =     -4701.40070776
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.19734335 eV

  energy without entropy =    -1016.19731765  energy(sigma->0) =    -1016.19733050
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2828: real time      0.2957
    SETDIJ:  cpu time      3.6982: real time      3.7001
     EDDAV:  cpu time     27.3898: real time     27.4086
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0788: real time      0.0797
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4520: real time     31.4865

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.3146888E+01  (-0.3318217E+01)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.3498097 magnetization       0.2356022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10900.95767688
  -exchange      EXHF   =      2068.21295129
  -V(xc)+E(xc)   XCENC  =      1529.02445982
  PAW double counting   =     61383.82850407   -60774.82132972
  entropy T*S    EENTRO =        -0.01375008
  eigenvalues    EBANDS =     -4704.85944373
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.34423090 eV

  energy without entropy =    -1019.33048082  energy(sigma->0) =    -1019.33735586
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  13)  ---------------------------------------


    POTLOK:  cpu time      0.3026: real time      0.3027
    SETDIJ:  cpu time      3.6888: real time      3.6908
     EDDAV:  cpu time     27.5016: real time     27.5209
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5732: real time     31.5946

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.1986719E+01  (-0.7681732E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.6088457 magnetization       0.2562906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10901.46701355
  -exchange      EXHF   =      2068.00444402
  -V(xc)+E(xc)   XCENC  =      1528.95646106
  PAW double counting   =     61380.12926331   -60771.08620823
  entropy T*S    EENTRO =        -0.00004568
  eigenvalues    EBANDS =     -4702.13646686
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.35751159 eV

  energy without entropy =    -1017.35746591  energy(sigma->0) =    -1017.35748875
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2960
    SETDIJ:  cpu time      3.7556: real time      3.7576
     EDDAV:  cpu time     27.4045: real time     27.4243
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5216: real time     31.5576

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.3287937E+00  (-0.6366721E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.5491348 magnetization       0.3144324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10904.57656522
  -exchange      EXHF   =      2069.78914068
  -V(xc)+E(xc)   XCENC  =      1529.23381953
  PAW double counting   =     61380.07100254   -60770.44893773
  entropy T*S    EENTRO =        -0.00463868
  eigenvalues    EBANDS =     -4701.99218071
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.68630527 eV

  energy without entropy =    -1017.68166659  energy(sigma->0) =    -1017.68398593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2970
    SETDIJ:  cpu time      3.7260: real time      3.7280
     EDDAV:  cpu time     27.0542: real time     27.0738
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1405: real time     31.1800

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.1363439E+01  (-0.8471621E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.3763786 magnetization       0.2774118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10903.74167259
  -exchange      EXHF   =      2069.98247273
  -V(xc)+E(xc)   XCENC  =      1529.50185180
  PAW double counting   =     61381.73158114   -60772.32224901
  entropy T*S    EENTRO =        -0.00004286
  eigenvalues    EBANDS =     -4701.71686222
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.32286666 eV

  energy without entropy =    -1016.32282381  energy(sigma->0) =    -1016.32284524
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2942
    SETDIJ:  cpu time      3.6956: real time      3.6975
     EDDAV:  cpu time     27.3727: real time     27.3911
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4281: real time     31.4642

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2818757E+01  (-0.2850478E+01)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.3990430 magnetization       0.2404610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10900.74310848
  -exchange      EXHF   =      2068.02487788
  -V(xc)+E(xc)   XCENC  =      1528.99219052
  PAW double counting   =     61381.80435412   -60772.61236228
  entropy T*S    EENTRO =        -0.00595160
  eigenvalues    EBANDS =     -4704.84367790
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.14162342 eV

  energy without entropy =    -1019.13567181  energy(sigma->0) =    -1019.13864761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2947
    SETDIJ:  cpu time      3.6949: real time      3.6962
     EDDAV:  cpu time     27.5626: real time     27.5809
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0794: real time      0.0795
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6169: real time     31.6535

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.1821079E+01  (-0.7017580E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.6277428 magnetization       0.2545744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10901.51071398
  -exchange      EXHF   =      2068.22912484
  -V(xc)+E(xc)   XCENC  =      1528.97258612
  PAW double counting   =     61380.22518356   -60770.96922723
  entropy T*S    EENTRO =        -0.00000914
  eigenvalues    EBANDS =     -4702.50954310
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.32054460 eV

  energy without entropy =    -1017.32053546  energy(sigma->0) =    -1017.32054003
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2959
    SETDIJ:  cpu time      3.7068: real time      3.7085
     EDDAV:  cpu time     27.3405: real time     27.3587
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4232: real time     31.4432

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.3733613E+00  (-0.5407637E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.5365303 magnetization       0.3153416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10904.37238511
  -exchange      EXHF   =      2069.75919862
  -V(xc)+E(xc)   XCENC  =      1529.22813844
  PAW double counting   =     61380.87849138   -60771.09569881
  entropy T*S    EENTRO =        -0.00288194
  eigenvalues    EBANDS =     -4702.33082283
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.69390592 eV

  energy without entropy =    -1017.69102398  energy(sigma->0) =    -1017.69246495
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2957
    SETDIJ:  cpu time      3.6963: real time      3.6975
     EDDAV:  cpu time     27.0337: real time     27.0525
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0780: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0879: real time     31.1265

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1519402E+01  (-0.9094240E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.3637380 magnetization       0.2710647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10903.56991378
  -exchange      EXHF   =      2070.10809584
  -V(xc)+E(xc)   XCENC  =      1529.52698505
  PAW double counting   =     61383.63184305   -60774.19496882
  entropy T*S    EENTRO =        -0.00003376
  eigenvalues    EBANDS =     -4701.91856596
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.17450406 eV

  energy without entropy =    -1016.17447029  energy(sigma->0) =    -1016.17448718
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2962
    SETDIJ:  cpu time      3.6908: real time      3.6928
     EDDAV:  cpu time     27.2713: real time     27.2904
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3260: real time     31.3609

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.3202347E+01  (-0.3334440E+01)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.3659014 magnetization       0.2381997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10900.82930429
  -exchange      EXHF   =      2068.18666861
  -V(xc)+E(xc)   XCENC  =      1528.98988462
  PAW double counting   =     61385.05735127   -60775.88983643
  entropy T*S    EENTRO =        -0.00730854
  eigenvalues    EBANDS =     -4705.12636113
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.37685155 eV

  energy without entropy =    -1019.36954302  energy(sigma->0) =    -1019.37319729
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2962
    SETDIJ:  cpu time      3.7092: real time      3.7111
     EDDAV:  cpu time     27.5722: real time     27.5904
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6400: real time     31.6778

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.2015326E+01  (-0.7726060E+00)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.6119253 magnetization       0.2516734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10901.57037808
  -exchange      EXHF   =      2068.15449210
  -V(xc)+E(xc)   XCENC  =      1528.96221815
  PAW double counting   =     61381.89522325   -60772.71308361
  entropy T*S    EENTRO =        -0.00001898
  eigenvalues    EBANDS =     -4702.33203314
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.36152599 eV

  energy without entropy =    -1017.36150701  energy(sigma->0) =    -1017.36151650
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2963
    SETDIJ:  cpu time      3.6947: real time      3.6965
     EDDAV:  cpu time     27.3356: real time     27.3557
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3919: real time     31.4288

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.3340101E+00  (-0.6248076E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.5355767 magnetization       0.3031546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10904.68703598
  -exchange      EXHF   =      2069.82650716
  -V(xc)+E(xc)   XCENC  =      1529.23764258
  PAW double counting   =     61382.04905638   -60772.33706082
  entropy T*S    EENTRO =        -0.00373980
  eigenvalues    EBANDS =     -4702.02295995
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.69553611 eV

  energy without entropy =    -1017.69179631  energy(sigma->0) =    -1017.69366621
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7021: real time      3.7039
     EDDAV:  cpu time     27.1023: real time     27.1203
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1795: real time     31.1993

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.1385980E+01  (-0.8648792E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.3742235 magnetization       0.2617817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10903.76311726
  -exchange      EXHF   =      2069.95280047
  -V(xc)+E(xc)   XCENC  =      1529.49307396
  PAW double counting   =     61384.16599472   -60774.73305085
  entropy T*S    EENTRO =        -0.00001376
  eigenvalues    EBANDS =     -4701.66729811
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.30955651 eV

  energy without entropy =    -1016.30954275  energy(sigma->0) =    -1016.30954963
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2953
    SETDIJ:  cpu time      3.7057: real time      3.7075
     EDDAV:  cpu time     27.0793: real time     27.0967
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1467: real time     31.1811

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2902714E+01  (-0.3078062E+01)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.3751378 magnetization       0.2375130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10900.86512380
  -exchange      EXHF   =      2068.16900343
  -V(xc)+E(xc)   XCENC  =      1529.00150389
  PAW double counting   =     61385.65671220   -60776.46367153
  entropy T*S    EENTRO =        -0.00553543
  eigenvalues    EBANDS =     -4704.94721357
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.21227048 eV

  energy without entropy =    -1019.20673505  energy(sigma->0) =    -1019.20950277
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2949
    SETDIJ:  cpu time      3.6978: real time      3.6991
     EDDAV:  cpu time     27.4825: real time     27.5017
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5399: real time     31.5764

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.1891225E+01  (-0.8091282E+00)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.5888645 magnetization       0.2531437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10901.53532596
  -exchange      EXHF   =      2068.26259013
  -V(xc)+E(xc)   XCENC  =      1528.99141029
  PAW double counting   =     61383.20342491   -60774.00877789
  entropy T*S    EENTRO =        -0.00002011
  eigenvalues    EBANDS =     -4702.47640127
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.32104556 eV

  energy without entropy =    -1017.32102545  energy(sigma->0) =    -1017.32103550
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2957
    SETDIJ:  cpu time      3.6881: real time      3.6899
     EDDAV:  cpu time     27.2758: real time     27.2953
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3244: real time     31.3615

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.4380179E+00  (-0.6350209E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.5120603 magnetization       0.3041203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10904.28320878
  -exchange      EXHF   =      2069.68573477
  -V(xc)+E(xc)   XCENC  =      1529.21904273
  PAW double counting   =     61384.37061414   -60774.69917356
  entropy T*S    EENTRO =        -0.00227200
  eigenvalues    EBANDS =     -4702.29185508
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.75906345 eV

  energy without entropy =    -1017.75679145  energy(sigma->0) =    -1017.75792745
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2959
    SETDIJ:  cpu time      3.6905: real time      3.6917
     EDDAV:  cpu time     27.0767: real time     27.0960
       DOS:  cpu time      0.0014: real time      0.0013
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1302: real time     31.1647

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.1611512E+01  (-0.1003631E+01)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.3446527 magnetization       0.2624189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10903.72980582
  -exchange      EXHF   =      2070.13258656
  -V(xc)+E(xc)   XCENC  =      1529.52874131
  PAW double counting   =     61386.90134645   -60777.57283967
  entropy T*S    EENTRO =        -0.00001899
  eigenvalues    EBANDS =     -4701.64961544
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.14755128 eV

  energy without entropy =    -1016.14753229  energy(sigma->0) =    -1016.14754178
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  28)  ---------------------------------------


    POTLOK:  cpu time      0.3013: real time      0.3051
    SETDIJ:  cpu time      3.7031: real time      3.7044
     EDDAV:  cpu time     27.3794: real time     27.3973
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0878: real time      0.0878
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4740: real time     31.4970

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.3285381E+01  (-0.3534282E+01)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.3392083 magnetization       0.2358763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10901.05132140
  -exchange      EXHF   =      2068.27843760
  -V(xc)+E(xc)   XCENC  =      1529.00765401
  PAW double counting   =     61388.50387471   -60779.44282927
  entropy T*S    EENTRO =        -0.00916240
  eigenvalues    EBANDS =     -4704.96163954
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.43293196 eV

  energy without entropy =    -1019.42376956  energy(sigma->0) =    -1019.42835076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2965
    SETDIJ:  cpu time      3.6880: real time      3.6898
     EDDAV:  cpu time     27.2675: real time     27.2851
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3319: real time     31.3515

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2101767E+01  (-0.9092974E+00)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.5863482 magnetization       0.2458709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10901.66485581
  -exchange      EXHF   =      2068.12372544
  -V(xc)+E(xc)   XCENC  =      1528.98003217
  PAW double counting   =     61384.45284702   -60775.39984650
  entropy T*S    EENTRO =        -0.00007058
  eigenvalues    EBANDS =     -4702.06505060
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.33116453 eV

  energy without entropy =    -1017.33109395  energy(sigma->0) =    -1017.33112924
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.2944
    SETDIJ:  cpu time      3.6911: real time      3.6924
     EDDAV:  cpu time     27.3152: real time     27.3342
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3809: real time     31.4019

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.4423270E+00  (-0.7454909E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.5273346 magnetization       0.3032737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10904.49009172
  -exchange      EXHF   =      2069.65342399
  -V(xc)+E(xc)   XCENC  =      1529.20962066
  PAW double counting   =     61385.76060999   -60776.15268578
  entropy T*S    EENTRO =        -0.00678722
  eigenvalues    EBANDS =     -4701.98963573
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.77349149 eV

  energy without entropy =    -1017.76670427  energy(sigma->0) =    -1017.77009788
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2961
    SETDIJ:  cpu time      3.7066: real time      3.7084
     EDDAV:  cpu time     26.9958: real time     27.0152
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0633: real time     31.0998

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1571383E+01  (-0.1046527E+01)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.3624419 magnetization       0.2561809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10904.07748312
  -exchange      EXHF   =      2070.09257061
  -V(xc)+E(xc)   XCENC  =      1529.53159857
  PAW double counting   =     61387.69563459   -60778.36335194
  entropy T*S    EENTRO =        -0.00022553
  eigenvalues    EBANDS =     -4701.32290573
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.20210822 eV

  energy without entropy =    -1016.20188269  energy(sigma->0) =    -1016.20199546
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2963: real time      0.2964
    SETDIJ:  cpu time      3.6890: real time      3.6907
     EDDAV:  cpu time     27.3451: real time     27.3636
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4115: real time     31.4319

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.3025958E+01  (-0.2853144E+01)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.3955926 magnetization       0.2422386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10901.12429561
  -exchange      EXHF   =      2067.95317739
  -V(xc)+E(xc)   XCENC  =      1528.98745691
  PAW double counting   =     61387.51517420   -60778.36912307
  entropy T*S    EENTRO =        -0.00106936
  eigenvalues    EBANDS =     -4704.43144106
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.22806627 eV

  energy without entropy =    -1019.22699691  energy(sigma->0) =    -1019.22753159
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2956
    SETDIJ:  cpu time      3.6965: real time      3.6978
     EDDAV:  cpu time     27.1794: real time     27.1974
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0788: real time      0.0793
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2381: real time     31.2724

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1964245E+01  (-0.8481982E+00)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.5916765 magnetization       0.2516471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10901.85093203
  -exchange      EXHF   =      2068.46570337
  -V(xc)+E(xc)   XCENC  =      1529.02457470
  PAW double counting   =     61384.97384397   -60775.77529332
  entropy T*S    EENTRO =        -0.00002141
  eigenvalues    EBANDS =     -4702.34375049
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.26382087 eV

  energy without entropy =    -1017.26379946  energy(sigma->0) =    -1017.26381016
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2964
    SETDIJ:  cpu time      3.7001: real time      3.7021
     EDDAV:  cpu time     27.3883: real time     27.4081
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4483: real time     31.4861

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.6169374E+00  (-0.5760616E+00)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.4992739 magnetization       0.3009044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10904.15510607
  -exchange      EXHF   =      2069.62163382
  -V(xc)+E(xc)   XCENC  =      1529.21718163
  PAW double counting   =     61385.48432143   -60775.81037169
  entropy T*S    EENTRO =        -0.00011057
  eigenvalues    EBANDS =     -4702.48036113
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.88075825 eV

  energy without entropy =    -1017.88064769  energy(sigma->0) =    -1017.88070297
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2949
    SETDIJ:  cpu time      3.7027: real time      3.7047
     EDDAV:  cpu time     27.0733: real time     27.0915
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1511: real time     31.1713

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.1899828E+01  (-0.1070267E+01)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.3272032 magnetization       0.2612000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10903.58722894
  -exchange      EXHF   =      2070.24910473
  -V(xc)+E(xc)   XCENC  =      1529.55696520
  PAW double counting   =     61387.60785672   -60778.34064176
  entropy T*S    EENTRO =        -0.00000958
  eigenvalues    EBANDS =     -4701.70903133
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1015.98093062 eV

  energy without entropy =    -1015.98092104  energy(sigma->0) =    -1015.98092583
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2946
    SETDIJ:  cpu time      3.6904: real time      3.6922
     EDDAV:  cpu time     27.1924: real time     27.2100
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2437: real time     31.2772

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.3698021E+01  (-0.4002738E+01)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.3061742 magnetization       0.2349840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10901.12669186
  -exchange      EXHF   =      2068.37878259
  -V(xc)+E(xc)   XCENC  =      1529.00605266
  PAW double counting   =     61390.03372569   -60781.06031133
  entropy T*S    EENTRO =        -0.00685440
  eigenvalues    EBANDS =     -4705.14570956
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.67895188 eV

  energy without entropy =    -1019.67209748  energy(sigma->0) =    -1019.67552468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2963
    SETDIJ:  cpu time      3.6956: real time      3.6969
     EDDAV:  cpu time     26.9684: real time     26.9851
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0786: real time      0.0790
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0403: real time     31.0597

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.2374625E+01  (-0.1109186E+01)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.5415370 magnetization       0.2411051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10901.92972828
  -exchange      EXHF   =      2068.24221247
  -V(xc)+E(xc)   XCENC  =      1529.01481945
  PAW double counting   =     61385.66669536   -60776.74704763
  entropy T*S    EENTRO =        -0.00018652
  eigenvalues    EBANDS =     -4701.79314564
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.30432646 eV

  energy without entropy =    -1017.30413994  energy(sigma->0) =    -1017.30423320
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2836: real time      0.2946
    SETDIJ:  cpu time      3.6920: real time      3.6940
     EDDAV:  cpu time     27.2782: real time     27.2978
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3332: real time     31.3659

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.5730386E+00  (-0.9359018E+00)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.4914831 magnetization       0.2844680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10904.68027615
  -exchange      EXHF   =      2069.56555665
  -V(xc)+E(xc)   XCENC  =      1529.19711454
  PAW double counting   =     61387.50268761   -60778.06020337
  entropy T*S    EENTRO =        -0.00536990
  eigenvalues    EBANDS =     -4701.63892876
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.87736505 eV

  energy without entropy =    -1017.87199514  energy(sigma->0) =    -1017.87468009
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2954
    SETDIJ:  cpu time      3.6943: real time      3.6961
     EDDAV:  cpu time     27.1894: real time     27.2103
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2418: real time     31.2814

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1693071E+01  (-0.1186876E+01)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.3415956 magnetization       0.2443631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10904.52088481
  -exchange      EXHF   =      2070.17149199
  -V(xc)+E(xc)   XCENC  =      1529.55245366
  PAW double counting   =     61389.68583434   -60780.52432152
  entropy T*S    EENTRO =        -0.00001776
  eigenvalues    EBANDS =     -4700.79090389
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.18429367 eV

  energy without entropy =    -1016.18427591  energy(sigma->0) =    -1016.18428479
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2960
    SETDIJ:  cpu time      3.6958: real time      3.6978
     EDDAV:  cpu time     27.3129: real time     27.3314
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     31.2900: real time     31.3266

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.3143455E+01  (-0.3216141E+01)
 number of electron     762.0000050 magnetization      -0.0000000
 augmentation part      -16.3415956 magnetization       0.2443631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54913.87090367
  -Hartree energ DENC   =    -10901.65073880
  -exchange      EXHF   =      2068.23789369
  -V(xc)+E(xc)   XCENC  =      1529.03560798
  PAW double counting   =     61389.81946485   -60780.84194076
  entropy T*S    EENTRO =        -0.00409541
  eigenvalues    EBANDS =     -4704.16599506
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.32774917 eV

  energy without entropy =    -1019.32365376  energy(sigma->0) =    -1019.32570146
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6057       2 -73.8014       3 -73.5421       4 -73.7100       5 -73.7652
       6 -73.7851       7 -73.6353       8 -73.4221       9 -73.5860      10 -73.7306
      11 -73.6992      12 -73.5535      13 -73.7428      14 -73.5985      15 -73.4551
      16 -73.7057      17 -71.8094      18 -73.5526      19 -73.5023      20 -73.6290
      21 -73.4255      22 -73.6664      23 -73.5689      24 -74.2037      25 -73.6373
      26 -73.3714      27 -73.6308      28 -68.1965      29 -73.7200      30 -73.7492
      31 -73.6147      32 -73.6646      33 -61.1389      34 -61.2476      35 -61.2751
      36 -61.3368      37 -61.3952      38 -61.3031      39 -61.2896      40 -61.3449
      41 -61.2915      42 -61.4116      43 -61.1605      44 -61.1336      45 -61.3443
      46 -61.3874      47 -61.2500      48 -61.4223      49 -61.3085      50 -61.1966
      51 -61.2259      52 -61.4304      53 -61.2055      54 -61.2141      55 -61.1248
      56 -61.2323      57 -61.2931      58 -61.3499      59 -61.2719      60 -61.0815
      61 -61.1978      62 -61.2697      63 -61.2601      64 -61.6768      65 -61.3912
      66 -61.1799      67 -61.3063      68 -61.2320      69 -61.2501      70 -61.3686
      71 -61.1711      72 -61.1543      73 -61.1640      74 -61.4117      75 -61.3013
      76 -61.4448      77 -61.0819      78 -61.2402      79 -61.3573      80 -61.4734
      81 -61.3093      82 -61.4337      83 -61.0949      84 -61.6074      85 -61.2459
      86 -61.1850      87 -61.2446      88 -61.1507      89 -61.2566      90 -61.2563
      91 -61.5519      92 -61.2367      93 -61.3162      94 -61.3499      95 -61.1991



 E-fermi :   7.7690     XC(G=0):  -9.3659     alpha+bet :-16.8580

 Fermi energy:         8.3508273080

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.6974      1.00000
      2     -30.5343      1.00000
      3     -30.4359      1.00000
      4     -30.4252      1.00000
      5     -30.4156      1.00000
      6     -30.3977      1.00000
      7     -30.3836      1.00000
      8     -30.3742      1.00000
      9     -30.3523      1.00000
     10     -30.3397      1.00000
     11     -30.3377      1.00000
     12     -30.3270      1.00000
     13     -30.3205      1.00000
     14     -30.3122      1.00000
     15     -30.3010      1.00000
     16     -30.2966      1.00000
     17     -30.2756      1.00000
     18     -30.2663      1.00000
     19     -30.2588      1.00000
     20     -30.2358      1.00000
     21     -30.2287      1.00000
     22     -30.2183      1.00000
     23     -30.2050      1.00000
     24     -30.1926      1.00000
     25     -30.1881      1.00000
     26     -30.1783      1.00000
     27     -30.1639      1.00000
     28     -30.1383      1.00000
     29     -30.1139      1.00000
     30     -30.0425      1.00000
     31     -29.1807      1.00000
     32     -27.0655      1.00000
     33     -16.2050      1.00000
     34     -16.1331      1.00000
     35     -16.1090      1.00000
     36     -15.8570      1.00000
     37     -15.8081      1.00000
     38     -15.7679      1.00000
     39     -15.7414      1.00000
     40     -15.6170      1.00000
     41     -15.5245      1.00000
     42     -15.4912      1.00000
     43     -15.4286      1.00000
     44     -15.3989      1.00000
     45     -15.3837      1.00000
     46     -15.3646      1.00000
     47     -15.3527      1.00000
     48     -15.3446      1.00000
     49     -15.2907      1.00000
     50     -15.2786      1.00000
     51     -15.2687      1.00000
     52     -15.2539      1.00000
     53     -15.2444      1.00000
     54     -15.2344      1.00000
     55     -15.2223      1.00000
     56     -15.1823      1.00000
     57     -15.1609      1.00000
     58     -15.1384      1.00000
     59     -15.1330      1.00000
     60     -15.0985      1.00000
     61     -15.0794      1.00000
     62     -15.0617      1.00000
     63     -15.0387      1.00000
     64     -15.0217      1.00000
     65     -14.9735      1.00000
     66     -14.9589      1.00000
     67     -14.9337      1.00000
     68     -14.8813      1.00000
     69     -14.7579      1.00000
     70     -14.5714      1.00000
     71     -14.4943      1.00000
     72     -14.4731      1.00000
     73     -14.4373      1.00000
     74     -14.4241      1.00000
     75     -14.3872      1.00000
     76     -14.3480      1.00000
     77     -14.3006      1.00000
     78     -14.2890      1.00000
     79     -14.2819      1.00000
     80     -14.2663      1.00000
     81     -14.0809      1.00000
     82     -13.4040      1.00000
     83     -13.2939      1.00000
     84     -13.2733      1.00000
     85     -13.2493      1.00000
     86     -13.2311      1.00000
     87     -13.1860      1.00000
     88     -13.1587      1.00000
     89     -13.0746      1.00000
     90     -12.9783      1.00000
     91     -12.9371      1.00000
     92     -12.9078      1.00000
     93     -12.8725      1.00000
     94     -12.8674      1.00000
     95     -12.6200      1.00000
     96     -12.1442      1.00000
     97     -12.1008      1.00000
     98     -12.0842      1.00000
     99     -12.0551      1.00000
    100     -12.0331      1.00000
    101     -12.0136      1.00000
    102     -11.9968      1.00000
    103     -11.9660      1.00000
    104     -11.9274      1.00000
    105     -11.9098      1.00000
    106     -11.8824      1.00000
    107     -11.8419      1.00000
    108     -11.7841      1.00000
    109     -11.7579      1.00000
    110     -11.7354      1.00000
    111     -11.7312      1.00000
    112     -11.7170      1.00000
    113     -11.6963      1.00000
    114     -11.6923      1.00000
    115     -11.6866      1.00000
    116     -11.6759      1.00000
    117     -11.6684      1.00000
    118     -11.6546      1.00000
    119     -11.6521      1.00000
    120     -11.6445      1.00000
    121     -11.6266      1.00000
    122     -11.6191      1.00000
    123     -11.6111      1.00000
    124     -11.6079      1.00000
    125     -11.6009      1.00000
    126     -11.5746      1.00000
    127     -11.5711      1.00000
    128     -11.5641      1.00000
    129     -11.5530      1.00000
    130     -11.5371      1.00000
    131     -11.5141      1.00000
    132     -11.5057      1.00000
    133     -11.4852      1.00000
    134     -11.4617      1.00000
    135     -11.3828      1.00000
    136     -11.3500      1.00000
    137     -11.2736      1.00000
    138     -11.2532      1.00000
    139     -11.1567      1.00000
    140     -10.8375      1.00000
    141     -10.6708      1.00000
    142     -10.6253      1.00000
    143     -10.5624      1.00000
    144     -10.1185      1.00000
    145     -10.1116      1.00000
    146     -10.0793      1.00000
    147     -10.0550      1.00000
    148     -10.0437      1.00000
    149      -9.9976      1.00000
    150      -9.9814      1.00000
    151      -9.9374      1.00000
    152      -9.9066      1.00000
    153      -9.8553      1.00000
    154      -9.8318      1.00000
    155      -9.7478      1.00000
    156      -9.6810      1.00000
    157      -9.6204      1.00000
    158      -9.5932      1.00000
    159      -9.5628      1.00000
    160      -9.5434      1.00000
    161      -9.5110      1.00000
    162      -9.4873      1.00000
    163      -9.4584      1.00000
    164      -9.4406      1.00000
    165      -9.4169      1.00000
    166      -9.3917      1.00000
    167      -9.3448      1.00000
    168      -9.3305      1.00000
    169      -9.2815      1.00000
    170      -9.2575      1.00000
    171      -9.2403      1.00000
    172      -9.2297      1.00000
    173      -9.2073      1.00000
    174      -9.1842      1.00000
    175      -9.1745      1.00000
    176      -9.1655      1.00000
    177      -9.1369      1.00000
    178      -9.1170      1.00000
    179      -9.0496      1.00000
    180      -9.0098      1.00000
    181      -8.8754      1.00000
    182      -8.6977      1.00000
    183      -8.6544      1.00000
    184      -8.5996      1.00000
    185      -8.5341      1.00000
    186      -8.2267      1.00000
    187      -8.1904      1.00000
    188      -8.1242      1.00000
    189      -7.5866      1.00000
    190      -7.5021      1.00000
    191      -7.4676      1.00000
    192       0.2060      1.00000
    193       0.2390      1.00000
    194       0.2512      1.00000
    195       0.2564      1.00000
    196       0.2622      1.00000
    197       0.2760      1.00000
    198       1.0982      1.00000
    199       1.1129      1.00000
    200       1.1254      1.00000
    201       1.1534      1.00000
    202       1.1603      1.00000
    203       1.1656      1.00000
    204       1.1809      1.00000
    205       1.1906      1.00000
    206       1.2149      1.00000
    207       1.2202      1.00000
    208       1.2271      1.00000
    209       1.2626      1.00000
    210       1.2661      1.00000
    211       1.2734      1.00000
    212       1.2875      1.00000
    213       1.3020      1.00000
    214       1.3093      1.00000
    215       1.3219      1.00000
    216       1.3342      1.00000
    217       1.3518      1.00000
    218       1.3626      1.00000
    219       1.3752      1.00000
    220       1.3774      1.00000
    221       1.4003      1.00000
    222       1.4096      1.00000
    223       1.4279      1.00000
    224       1.5134      1.00000
    225       1.5288      1.00000
    226       1.5351      1.00000
    227       1.5607      1.00000
    228       1.5649      1.00000
    229       1.5901      1.00000
    230       1.5972      1.00000
    231       1.6139      1.00000
    232       1.6192      1.00000
    233       1.6317      1.00000
    234       1.6351      1.00000
    235       1.6587      1.00000
    236       1.6660      1.00000
    237       1.6903      1.00000
    238       1.7011      1.00000
    239       1.7225      1.00000
    240       1.7245      1.00000
    241       1.7388      1.00000
    242       1.7599      1.00000
    243       1.7677      1.00000
    244       1.7749      1.00000
    245       1.8031      1.00000
    246       1.8317      1.00000
    247       1.8594      1.00000
    248       1.8852      1.00000
    249       1.8921      1.00000
    250       1.9177      1.00000
    251       1.9239      1.00000
    252       1.9643      1.00000
    253       1.9762      1.00000
    254       1.9909      1.00000
    255       2.0101      1.00000
    256       2.0192      1.00000
    257       2.0865      1.00000
    258       2.1194      1.00000
    259       2.1244      1.00000
    260       2.1453      1.00000
    261       2.1739      1.00000
    262       2.1805      1.00000
    263       2.2159      1.00000
    264       2.2444      1.00000
    265       2.2518      1.00000
    266       2.4427      1.00000
    267       2.4756      1.00000
    268       2.4821      1.00000
    269       2.5047      1.00000
    270       2.5123      1.00000
    271       2.5252      1.00000
    272       2.5448      1.00000
    273       2.5563      1.00000
    274       2.5775      1.00000
    275       2.6894      1.00000
    276       2.6980      1.00000
    277       2.7326      1.00000
    278       2.8027      1.00000
    279       2.8649      1.00000
    280       2.9054      1.00000
    281       2.9254      1.00000
    282       2.9595      1.00000
    283       2.9715      1.00000
    284       2.9890      1.00000
    285       3.0006      1.00000
    286       3.0201      1.00000
    287       3.0367      1.00000
    288       3.0664      1.00000
    289       3.0841      1.00000
    290       3.0894      1.00000
    291       3.1011      1.00000
    292       3.1022      1.00000
    293       3.1322      1.00000
    294       3.1352      1.00000
    295       3.1582      1.00000
    296       3.1914      1.00000
    297       3.2068      1.00000
    298       3.2128      1.00000
    299       3.2385      1.00000
    300       3.2528      1.00000
    301       3.2694      1.00000
    302       3.2782      1.00000
    303       3.2796      1.00000
    304       3.3136      1.00000
    305       3.3323      1.00000
    306       3.3359      1.00000
    307       3.3432      1.00000
    308       3.3543      1.00000
    309       3.3752      1.00000
    310       3.3761      1.00000
    311       3.3889      1.00000
    312       3.4074      1.00000
    313       3.4117      1.00000
    314       3.4311      1.00000
    315       3.4354      1.00000
    316       3.4570      1.00000
    317       3.4713      1.00000
    318       3.4865      1.00000
    319       3.5309      1.00000
    320       3.5450      1.00000
    321       3.5525      1.00000
    322       3.5699      1.00000
    323       3.6087      1.00000
    324       3.6194      1.00000
    325       3.6400      1.00000
    326       3.6581      1.00000
    327       3.6840      1.00000
    328       3.6869      1.00000
    329       3.7144      1.00000
    330       3.7274      1.00000
    331       3.7380      1.00000
    332       3.7483      1.00000
    333       3.7874      1.00000
    334       3.8031      1.00000
    335       3.8157      1.00000
    336       3.8213      1.00000
    337       3.8301      1.00000
    338       3.8475      1.00000
    339       3.8607      1.00000
    340       3.8769      1.00000
    341       3.8836      1.00000
    342       3.9055      1.00000
    343       3.9129      1.00000
    344       3.9335      1.00000
    345       3.9387      1.00000
    346       3.9539      1.00000
    347       3.9614      1.00000
    348       3.9808      1.00000
    349       4.0000      1.00000
    350       4.0242      1.00000
    351       4.0342      1.00000
    352       4.0829      1.00000
    353       4.1070      1.00000
    354       4.1276      1.00000
    355       4.1375      1.00000
    356       4.2363      1.00000
    357       4.2743      1.00000
    358       4.3164      1.00000
    359       4.3615      1.00000
    360       4.3813      1.00000
    361       4.3974      1.00000
    362       4.4043      1.00000
    363       4.4361      1.00000
    364       4.4427      1.00000
    365       4.4570      1.00000
    366       4.4633      1.00000
    367       4.4781      1.00000
    368       4.4990      1.00000
    369       4.5958      1.00000
    370       4.6455      1.00000
    371       4.6579      1.00000
    372       4.6797      1.00000
    373       4.6877      1.00000
    374       4.7259      1.00000
    375       4.7393      1.00000
    376       4.7588      1.00000
    377       4.7675      1.00000
    378       4.7854      1.00000
    379       4.7931      1.00000
    380       4.8104      1.00000
    381       8.2808      0.97625
    382       8.4232      0.02028
    383       8.4482      0.00294
    384       8.4671      0.00051
    385       8.4978      0.00002
    386       8.5224      0.00000
    387       8.5353      0.00000
    388       8.5640      0.00000
    389       8.5712      0.00000
    390       8.5841      0.00000
    391       8.5929      0.00000
    392       8.6077      0.00000
    393       8.6148      0.00000
    394       8.6256      0.00000
    395       8.6383      0.00000
    396       8.6442      0.00000
    397       8.6499      0.00000
    398       8.6577      0.00000
    399       8.6619      0.00000
    400       8.6678      0.00000
    401       8.6794      0.00000
    402       8.6841      0.00000
    403       8.6901      0.00000
    404       8.6959      0.00000
    405       8.7080      0.00000
    406       8.7171      0.00000
    407       8.7319      0.00000
    408       8.7360      0.00000
    409       8.7435      0.00000
    410       8.7529      0.00000
    411       8.7572      0.00000
    412       8.7609      0.00000
    413       8.7714      0.00000
    414       8.7737      0.00000
    415       8.7811      0.00000
    416       8.7836      0.00000
    417       8.7931      0.00000
    418       8.7978      0.00000
    419       8.8014      0.00000
    420       8.8027      0.00000
    421       8.8068      0.00000
    422       8.8094      0.00000
    423       8.8141      0.00000
    424       8.8242      0.00000
    425       8.8292      0.00000
    426       8.8304      0.00000
    427       8.8345      0.00000
    428       8.8427      0.00000
    429       8.8452      0.00000
    430       8.8481      0.00000
    431       8.8562      0.00000
    432       8.8595      0.00000
    433       8.8660      0.00000
    434       8.8690      0.00000
    435       8.8798      0.00000
    436       8.8855      0.00000
    437       8.8873      0.00000
    438       8.8906      0.00000
    439       8.8939      0.00000
    440       8.9069      0.00000
    441       8.9133      0.00000
    442       8.9182      0.00000
    443       8.9205      0.00000
    444       8.9269      0.00000
    445       8.9356      0.00000
    446       8.9416      0.00000
    447       8.9494      0.00000
    448       8.9547      0.00000
    449       8.9620      0.00000
    450       8.9667      0.00000
    451       8.9724      0.00000
    452       8.9757      0.00000
    453       8.9803      0.00000
    454       8.9893      0.00000
    455       9.0022      0.00000
    456       9.0047      0.00000
    457       9.0063      0.00000
    458       9.0112      0.00000
    459       9.0302      0.00000
    460       9.0394      0.00000
    461       9.0508      0.00000
    462       9.0623      0.00000
    463       9.0874      0.00000
    464       9.4972      0.00000
 Fermi energy:         7.7689914538

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.6785      1.00000
      2     -30.5348      1.00000
      3     -30.4524      1.00000
      4     -30.4312      1.00000
      5     -30.4236      1.00000
      6     -30.4123      1.00000
      7     -30.3922      1.00000
      8     -30.3757      1.00000
      9     -30.3627      1.00000
     10     -30.3419      1.00000
     11     -30.3409      1.00000
     12     -30.3292      1.00000
     13     -30.3192      1.00000
     14     -30.3117      1.00000
     15     -30.3054      1.00000
     16     -30.2953      1.00000
     17     -30.2792      1.00000
     18     -30.2658      1.00000
     19     -30.2574      1.00000
     20     -30.2424      1.00000
     21     -30.2264      1.00000
     22     -30.2193      1.00000
     23     -30.2005      1.00000
     24     -30.1915      1.00000
     25     -30.1867      1.00000
     26     -30.1750      1.00000
     27     -30.1645      1.00000
     28     -30.1311      1.00000
     29     -30.0996      1.00000
     30     -30.0401      1.00000
     31     -29.4073      1.00000
     32     -26.7241      1.00000
     33     -16.2078      1.00000
     34     -16.1340      1.00000
     35     -16.1106      1.00000
     36     -15.8581      1.00000
     37     -15.8098      1.00000
     38     -15.7700      1.00000
     39     -15.7423      1.00000
     40     -15.6219      1.00000
     41     -15.5330      1.00000
     42     -15.4935      1.00000
     43     -15.4300      1.00000
     44     -15.4007      1.00000
     45     -15.3856      1.00000
     46     -15.3661      1.00000
     47     -15.3554      1.00000
     48     -15.3465      1.00000
     49     -15.2925      1.00000
     50     -15.2839      1.00000
     51     -15.2700      1.00000
     52     -15.2553      1.00000
     53     -15.2457      1.00000
     54     -15.2370      1.00000
     55     -15.2240      1.00000
     56     -15.1851      1.00000
     57     -15.1611      1.00000
     58     -15.1390      1.00000
     59     -15.1331      1.00000
     60     -15.1002      1.00000
     61     -15.0807      1.00000
     62     -15.0633      1.00000
     63     -15.0386      1.00000
     64     -15.0275      1.00000
     65     -14.9777      1.00000
     66     -14.9579      1.00000
     67     -14.9334      1.00000
     68     -14.8807      1.00000
     69     -14.7701      1.00000
     70     -14.5752      1.00000
     71     -14.4964      1.00000
     72     -14.4743      1.00000
     73     -14.4402      1.00000
     74     -14.4263      1.00000
     75     -14.3904      1.00000
     76     -14.3505      1.00000
     77     -14.3016      1.00000
     78     -14.2927      1.00000
     79     -14.2822      1.00000
     80     -14.2646      1.00000
     81     -14.0976      1.00000
     82     -13.4072      1.00000
     83     -13.2969      1.00000
     84     -13.2755      1.00000
     85     -13.2556      1.00000
     86     -13.2339      1.00000
     87     -13.1874      1.00000
     88     -13.1602      1.00000
     89     -13.0771      1.00000
     90     -12.9828      1.00000
     91     -12.9392      1.00000
     92     -12.9094      1.00000
     93     -12.8761      1.00000
     94     -12.8691      1.00000
     95     -12.6224      1.00000
     96     -12.1449      1.00000
     97     -12.1041      1.00000
     98     -12.0852      1.00000
     99     -12.0530      1.00000
    100     -12.0294      1.00000
    101     -12.0116      1.00000
    102     -11.9982      1.00000
    103     -11.9677      1.00000
    104     -11.9311      1.00000
    105     -11.9147      1.00000
    106     -11.8840      1.00000
    107     -11.8505      1.00000
    108     -11.7885      1.00000
    109     -11.7540      1.00000
    110     -11.7396      1.00000
    111     -11.7275      1.00000
    112     -11.7219      1.00000
    113     -11.7035      1.00000
    114     -11.6930      1.00000
    115     -11.6854      1.00000
    116     -11.6797      1.00000
    117     -11.6682      1.00000
    118     -11.6562      1.00000
    119     -11.6521      1.00000
    120     -11.6422      1.00000
    121     -11.6283      1.00000
    122     -11.6222      1.00000
    123     -11.6186      1.00000
    124     -11.6088      1.00000
    125     -11.5971      1.00000
    126     -11.5797      1.00000
    127     -11.5709      1.00000
    128     -11.5651      1.00000
    129     -11.5558      1.00000
    130     -11.5369      1.00000
    131     -11.5191      1.00000
    132     -11.5085      1.00000
    133     -11.4888      1.00000
    134     -11.4685      1.00000
    135     -11.3850      1.00000
    136     -11.3482      1.00000
    137     -11.2975      1.00000
    138     -11.2695      1.00000
    139     -11.2047      1.00000
    140     -10.8158      1.00000
    141     -10.6769      1.00000
    142     -10.6024      1.00000
    143     -10.5870      1.00000
    144     -10.1214      1.00000
    145     -10.1117      1.00000
    146     -10.0830      1.00000
    147     -10.0603      1.00000
    148     -10.0436      1.00000
    149      -9.9992      1.00000
    150      -9.9886      1.00000
    151      -9.9384      1.00000
    152      -9.9114      1.00000
    153      -9.8506      1.00000
    154      -9.8369      1.00000
    155      -9.7513      1.00000
    156      -9.6796      1.00000
    157      -9.6222      1.00000
    158      -9.5959      1.00000
    159      -9.5621      1.00000
    160      -9.5481      1.00000
    161      -9.5148      1.00000
    162      -9.4910      1.00000
    163      -9.4625      1.00000
    164      -9.4431      1.00000
    165      -9.4218      1.00000
    166      -9.3963      1.00000
    167      -9.3542      1.00000
    168      -9.3369      1.00000
    169      -9.2855      1.00000
    170      -9.2688      1.00000
    171      -9.2446      1.00000
    172      -9.2316      1.00000
    173      -9.2176      1.00000
    174      -9.1951      1.00000
    175      -9.1788      1.00000
    176      -9.1738      1.00000
    177      -9.1490      1.00000
    178      -9.1222      1.00000
    179      -9.0591      1.00000
    180      -9.0175      1.00000
    181      -8.9028      1.00000
    182      -8.7030      1.00000
    183      -8.6457      1.00000
    184      -8.5886      1.00000
    185      -8.5461      1.00000
    186      -8.1593      1.00000
    187      -8.1178      1.00000
    188      -8.0616      1.00000
    189      -7.5064      1.00000
    190      -7.4074      1.00000
    191      -7.3535      1.00000
    192       0.2041      1.00000
    193       0.2373      1.00000
    194       0.2504      1.00000
    195       0.2547      1.00000
    196       0.2616      1.00000
    197       0.2748      1.00000
    198       1.0968      1.00000
    199       1.1104      1.00000
    200       1.1244      1.00000
    201       1.1522      1.00000
    202       1.1579      1.00000
    203       1.1641      1.00000
    204       1.1794      1.00000
    205       1.1895      1.00000
    206       1.2120      1.00000
    207       1.2183      1.00000
    208       1.2257      1.00000
    209       1.2608      1.00000
    210       1.2644      1.00000
    211       1.2711      1.00000
    212       1.2855      1.00000
    213       1.3009      1.00000
    214       1.3070      1.00000
    215       1.3204      1.00000
    216       1.3325      1.00000
    217       1.3508      1.00000
    218       1.3601      1.00000
    219       1.3728      1.00000
    220       1.3748      1.00000
    221       1.3980      1.00000
    222       1.4075      1.00000
    223       1.4254      1.00000
    224       1.5103      1.00000
    225       1.5270      1.00000
    226       1.5342      1.00000
    227       1.5553      1.00000
    228       1.5624      1.00000
    229       1.5870      1.00000
    230       1.5959      1.00000
    231       1.6120      1.00000
    232       1.6146      1.00000
    233       1.6295      1.00000
    234       1.6343      1.00000
    235       1.6557      1.00000
    236       1.6627      1.00000
    237       1.6881      1.00000
    238       1.6990      1.00000
    239       1.7209      1.00000
    240       1.7223      1.00000
    241       1.7364      1.00000
    242       1.7586      1.00000
    243       1.7685      1.00000
    244       1.7732      1.00000
    245       1.8031      1.00000
    246       1.8308      1.00000
    247       1.8574      1.00000
    248       1.8840      1.00000
    249       1.8909      1.00000
    250       1.9151      1.00000
    251       1.9237      1.00000
    252       1.9627      1.00000
    253       1.9764      1.00000
    254       1.9907      1.00000
    255       2.0097      1.00000
    256       2.0188      1.00000
    257       2.0868      1.00000
    258       2.1194      1.00000
    259       2.1241      1.00000
    260       2.1465      1.00000
    261       2.1750      1.00000
    262       2.1799      1.00000
    263       2.2149      1.00000
    264       2.2423      1.00000
    265       2.2512      1.00000
    266       2.4305      1.00000
    267       2.4741      1.00000
    268       2.4790      1.00000
    269       2.5013      1.00000
    270       2.5106      1.00000
    271       2.5233      1.00000
    272       2.5410      1.00000
    273       2.5538      1.00000
    274       2.5825      1.00000
    275       2.6866      1.00000
    276       2.6963      1.00000
    277       2.7311      1.00000
    278       2.7967      1.00000
    279       2.8630      1.00000
    280       2.9042      1.00000
    281       2.9242      1.00000
    282       2.9581      1.00000
    283       2.9716      1.00000
    284       2.9881      1.00000
    285       2.9992      1.00000
    286       3.0189      1.00000
    287       3.0368      1.00000
    288       3.0648      1.00000
    289       3.0829      1.00000
    290       3.0866      1.00000
    291       3.0991      1.00000
    292       3.1008      1.00000
    293       3.1302      1.00000
    294       3.1341      1.00000
    295       3.1600      1.00000
    296       3.1907      1.00000
    297       3.2045      1.00000
    298       3.2114      1.00000
    299       3.2362      1.00000
    300       3.2507      1.00000
    301       3.2664      1.00000
    302       3.2763      1.00000
    303       3.2777      1.00000
    304       3.3123      1.00000
    305       3.3283      1.00000
    306       3.3339      1.00000
    307       3.3427      1.00000
    308       3.3509      1.00000
    309       3.3736      1.00000
    310       3.3751      1.00000
    311       3.3866      1.00000
    312       3.4070      1.00000
    313       3.4111      1.00000
    314       3.4288      1.00000
    315       3.4342      1.00000
    316       3.4573      1.00000
    317       3.4696      1.00000
    318       3.4879      1.00000
    319       3.5313      1.00000
    320       3.5447      1.00000
    321       3.5529      1.00000
    322       3.5678      1.00000
    323       3.6061      1.00000
    324       3.6190      1.00000
    325       3.6362      1.00000
    326       3.6556      1.00000
    327       3.6816      1.00000
    328       3.6858      1.00000
    329       3.7116      1.00000
    330       3.7246      1.00000
    331       3.7359      1.00000
    332       3.7456      1.00000
    333       3.7851      1.00000
    334       3.7994      1.00000
    335       3.8145      1.00000
    336       3.8193      1.00000
    337       3.8273      1.00000
    338       3.8485      1.00000
    339       3.8611      1.00000
    340       3.8765      1.00000
    341       3.8819      1.00000
    342       3.9028      1.00000
    343       3.9133      1.00000
    344       3.9300      1.00000
    345       3.9367      1.00000
    346       3.9523      1.00000
    347       3.9613      1.00000
    348       3.9798      1.00000
    349       3.9999      1.00000
    350       4.0216      1.00000
    351       4.0371      1.00000
    352       4.0837      1.00000
    353       4.1099      1.00000
    354       4.1285      1.00000
    355       4.1413      1.00000
    356       4.2373      1.00000
    357       4.2723      1.00000
    358       4.3160      1.00000
    359       4.3627      1.00000
    360       4.3825      1.00000
    361       4.3975      1.00000
    362       4.4087      1.00000
    363       4.4328      1.00000
    364       4.4429      1.00000
    365       4.4593      1.00000
    366       4.4657      1.00000
    367       4.4800      1.00000
    368       4.5003      1.00000
    369       4.5942      1.00000
    370       4.6461      1.00000
    371       4.6542      1.00000
    372       4.6802      1.00000
    373       4.6881      1.00000
    374       4.7243      1.00000
    375       4.7396      1.00000
    376       4.7660      1.00000
    377       4.7695      1.00000
    378       4.7870      1.00000
    379       4.8009      1.00000
    380       4.8165      1.00000
    381       7.5187      1.00000
    382       8.3114      0.00000
    383       8.4451      0.00000
    384       8.4736      0.00000
    385       8.4885      0.00000
    386       8.5098      0.00000
    387       8.5348      0.00000
    388       8.5496      0.00000
    389       8.5605      0.00000
    390       8.5666      0.00000
    391       8.5906      0.00000
    392       8.6050      0.00000
    393       8.6142      0.00000
    394       8.6259      0.00000
    395       8.6293      0.00000
    396       8.6433      0.00000
    397       8.6545      0.00000
    398       8.6591      0.00000
    399       8.6714      0.00000
    400       8.6778      0.00000
    401       8.6801      0.00000
    402       8.6901      0.00000
    403       8.6950      0.00000
    404       8.6985      0.00000
    405       8.7198      0.00000
    406       8.7260      0.00000
    407       8.7303      0.00000
    408       8.7340      0.00000
    409       8.7450      0.00000
    410       8.7538      0.00000
    411       8.7588      0.00000
    412       8.7665      0.00000
    413       8.7704      0.00000
    414       8.7800      0.00000
    415       8.7834      0.00000
    416       8.7849      0.00000
    417       8.7887      0.00000
    418       8.7975      0.00000
    419       8.7993      0.00000
    420       8.8040      0.00000
    421       8.8103      0.00000
    422       8.8150      0.00000
    423       8.8158      0.00000
    424       8.8196      0.00000
    425       8.8260      0.00000
    426       8.8300      0.00000
    427       8.8363      0.00000
    428       8.8368      0.00000
    429       8.8444      0.00000
    430       8.8477      0.00000
    431       8.8550      0.00000
    432       8.8564      0.00000
    433       8.8646      0.00000
    434       8.8666      0.00000
    435       8.8751      0.00000
    436       8.8769      0.00000
    437       8.8859      0.00000
    438       8.8905      0.00000
    439       8.8961      0.00000
    440       8.9063      0.00000
    441       8.9107      0.00000
    442       8.9260      0.00000
    443       8.9269      0.00000
    444       8.9332      0.00000
    445       8.9351      0.00000
    446       8.9503      0.00000
    447       8.9559      0.00000
    448       8.9645      0.00000
    449       8.9674      0.00000
    450       8.9729      0.00000
    451       8.9822      0.00000
    452       8.9912      0.00000
    453       8.9952      0.00000
    454       9.0002      0.00000
    455       9.0054      0.00000
    456       9.0104      0.00000
    457       9.0113      0.00000
    458       9.0294      0.00000
    459       9.0371      0.00000
    460       9.0416      0.00000
    461       9.0666      0.00000
    462       9.0835      0.00000
    463       9.1060      0.00000
    464       9.1490      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.746 -16.322   0.019   0.023   0.022  -0.012  -0.016  -0.014
-16.322   8.070  -0.009  -0.011  -0.011   0.007   0.009   0.008
  0.019  -0.009  10.582  -0.003   0.000  -5.312   0.005   0.001
  0.023  -0.011  -0.003  10.580   0.007   0.005  -5.310  -0.006
  0.022  -0.011   0.000   0.007  10.580   0.001  -0.006  -5.312
 -0.012   0.007  -5.312   0.005   0.001  14.044  -0.004  -0.001
 -0.016   0.009   0.005  -5.310  -0.006  -0.004  14.042   0.005
 -0.014   0.008   0.001  -0.006  -5.312  -0.001   0.005  14.044
  0.000  -0.000   0.007   0.000   0.005  -0.003  -0.000  -0.003
 -0.002   0.001   0.007   0.005   0.000  -0.004  -0.003  -0.000
 -0.000   0.000  -0.003   0.008  -0.004   0.002  -0.005   0.002
  0.004  -0.002   0.000   0.007   0.007  -0.000  -0.003  -0.004
 -0.000   0.000  -0.005  -0.000   0.006   0.003  -0.000  -0.003
  0.000   0.000  -0.013  -0.000  -0.010   0.007   0.000   0.006
  0.005  -0.002  -0.013  -0.011  -0.000   0.008   0.005   0.000
  0.001  -0.000   0.006  -0.015   0.007  -0.004   0.009  -0.004
 -0.008   0.003  -0.000  -0.013  -0.013   0.000   0.007   0.008
  0.001  -0.000   0.011   0.000  -0.012  -0.006   0.000   0.007
  0.002  -0.001   0.012  -0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001   0.000  -0.001  -0.002   0.002   0.000   0.000
  0.001  -0.001   0.008  -0.002   0.000  -0.002   0.000  -0.000
 -0.003   0.002   0.002  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.008  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.002   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
  0.002  -0.001   0.012  -0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001   0.000  -0.001  -0.002   0.002   0.000   0.000
  0.001  -0.001   0.008  -0.002   0.000  -0.002   0.000  -0.000
 -0.003   0.002   0.002  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.008  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.002   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.742 -16.319   0.019   0.023   0.022  -0.012  -0.016  -0.014
-16.319   8.067  -0.009  -0.011  -0.011   0.007   0.009   0.008
  0.019  -0.009  10.579  -0.002  -0.000  -5.310   0.004   0.001
  0.023  -0.011  -0.002  10.578   0.006   0.004  -5.308  -0.006
  0.022  -0.011  -0.000   0.006  10.578   0.001  -0.006  -5.309
 -0.012   0.007  -5.310   0.004   0.001  14.042  -0.004  -0.001
 -0.016   0.009   0.004  -5.308  -0.006  -0.004  14.041   0.005
 -0.014   0.008   0.001  -0.006  -5.309  -0.001   0.005  14.042
 -0.000  -0.000   0.007   0.000   0.005  -0.003  -0.000  -0.003
 -0.002   0.000   0.007   0.005   0.000  -0.004  -0.003  -0.000
 -0.000   0.000  -0.003   0.008  -0.004   0.002  -0.005   0.002
  0.004  -0.001   0.000   0.007   0.007  -0.000  -0.003  -0.004
 -0.000   0.000  -0.005  -0.000   0.006   0.003  -0.000  -0.003
  0.000  -0.000  -0.013  -0.000  -0.010   0.007   0.000   0.006
  0.004  -0.001  -0.013  -0.011  -0.000   0.008   0.005   0.000
  0.001  -0.000   0.006  -0.015   0.007  -0.004   0.009  -0.004
 -0.008   0.003  -0.000  -0.013  -0.013   0.000   0.007   0.008
  0.001  -0.000   0.011   0.000  -0.012  -0.006   0.000   0.007
  0.002  -0.001   0.013  -0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001   0.000  -0.001  -0.002   0.002   0.000   0.001
  0.001  -0.001   0.009  -0.002   0.000  -0.002   0.000  -0.000
 -0.003   0.002   0.002  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.001   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
  0.002  -0.001   0.012  -0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001   0.000  -0.001  -0.002   0.002   0.000   0.001
  0.001  -0.001   0.008  -0.002   0.000  -0.002   0.000  -0.000
 -0.003   0.002   0.002  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.008  -0.000   0.003  -0.002
  0.000   0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.001   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.902  -0.306   0.002   0.002   0.002   0.000   0.000   0.000   0.000   0.002   0.001  -0.000  -0.000  -0.000  -0.001  -0.000
 -0.306   0.959   0.018   0.021   0.022  -0.006  -0.008  -0.007   0.005  -0.021  -0.006   0.052  -0.004   0.002  -0.003  -0.001
  0.002   0.018   2.060  -0.001   0.000  -0.083   0.001  -0.000   0.013   0.016   0.001  -0.006  -0.001  -0.000   0.000   0.000
  0.002   0.021  -0.001   2.060   0.001   0.001  -0.082  -0.001  -0.005   0.014  -0.005   0.009  -0.001  -0.000   0.000  -0.001
  0.002   0.022   0.000   0.001   2.061  -0.000  -0.001  -0.083   0.010  -0.005  -0.005   0.015   0.003   0.000  -0.000  -0.000
  0.000  -0.006  -0.083   0.001  -0.000   0.019  -0.000   0.000  -0.007  -0.008  -0.001   0.003  -0.000  -0.001  -0.001  -0.000
  0.000  -0.008   0.001  -0.082  -0.001  -0.000   0.019   0.001   0.003  -0.007   0.002  -0.005   0.000   0.001  -0.001   0.000
  0.000  -0.007  -0.000  -0.001  -0.083   0.000   0.001   0.019  -0.006   0.003   0.002  -0.008  -0.000  -0.001   0.001   0.000
  0.000   0.005   0.013  -0.005   0.010  -0.007   0.003  -0.006   0.792   0.054   0.005  -0.012  -0.022   0.157   0.012   0.001
  0.002  -0.021   0.016   0.014  -0.005  -0.008  -0.007   0.003   0.054   0.787   0.007   0.010   0.008   0.012   0.156   0.001
  0.001  -0.006   0.001  -0.005  -0.005  -0.001   0.002   0.002   0.005   0.007   0.275  -0.013   0.001   0.001   0.001   0.050
 -0.000   0.052  -0.006   0.009   0.015   0.003  -0.005  -0.008  -0.012   0.010  -0.013   0.784   0.003  -0.002   0.003  -0.002
 -0.000  -0.004  -0.001  -0.001   0.003  -0.000   0.000  -0.000  -0.022   0.008   0.001   0.003   0.277  -0.005   0.002   0.000
 -0.000   0.002  -0.000  -0.000   0.000  -0.001   0.001  -0.001   0.157   0.012   0.001  -0.002  -0.005   0.033   0.003   0.000
 -0.001  -0.003   0.000   0.000  -0.000  -0.001  -0.001   0.001   0.012   0.156   0.001   0.003   0.002   0.003   0.033   0.000
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001   0.050  -0.002   0.000   0.000   0.000   0.009
  0.001   0.010  -0.000  -0.000  -0.000   0.001  -0.001  -0.001  -0.002   0.003  -0.002   0.155   0.001  -0.000   0.001  -0.001
  0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.005   0.002   0.000   0.001   0.050  -0.001   0.000   0.000
  0.000   0.100   0.258   0.008  -0.030  -0.168   0.000   0.013   0.091   0.114  -0.012  -0.021   0.049   0.017   0.021  -0.002
  0.000  -0.119   0.037   0.009  -0.013  -0.046  -0.012   0.005   0.318   0.183   0.041   0.223   0.065   0.065   0.038   0.008
 -0.004   0.094   0.186  -0.027   0.010  -0.126   0.002  -0.006   0.019   0.010   0.058  -0.010  -0.007   0.002   0.001   0.010
  0.003  -0.216   0.025  -0.329  -0.027  -0.011   0.213   0.030   0.098  -0.104   0.082  -0.102   0.001   0.021  -0.019   0.014
  0.004   0.036   0.008  -0.002   0.186  -0.005  -0.006  -0.125   0.069  -0.010   0.044   0.015  -0.000   0.013  -0.002   0.008
  0.003  -0.003   0.039   0.005   0.001  -0.009   0.002  -0.003   0.057   0.000  -0.001  -0.012   0.096   0.012  -0.001  -0.000
 -0.001  -0.125  -0.021  -0.015  -0.250   0.017   0.017   0.169  -0.065   0.106   0.047  -0.122   0.061  -0.013   0.023   0.009
  0.000  -0.111  -0.325  -0.005   0.037   0.190  -0.001  -0.016  -0.102  -0.129   0.012   0.023  -0.053  -0.019  -0.024   0.003
 -0.001   0.129  -0.052  -0.011   0.018   0.051   0.012  -0.007  -0.351  -0.203  -0.045  -0.244  -0.073  -0.071  -0.041  -0.009
  0.005  -0.105  -0.236   0.031  -0.011   0.143  -0.003   0.006  -0.025  -0.012  -0.065   0.011   0.007  -0.003  -0.001  -0.012
 -0.005   0.242  -0.034   0.415   0.039   0.014  -0.242  -0.035  -0.108   0.117  -0.094   0.116  -0.002  -0.022   0.021  -0.016
 -0.004  -0.043  -0.009   0.001  -0.236   0.006   0.007   0.142  -0.079   0.011  -0.048  -0.018   0.001  -0.015   0.002  -0.009
 -0.003   0.003  -0.044  -0.004  -0.001   0.010  -0.002   0.004  -0.063  -0.002   0.001   0.015  -0.106  -0.013   0.001   0.000
  0.000   0.143   0.026   0.022   0.317  -0.019  -0.020  -0.192   0.072  -0.116  -0.053   0.139  -0.068   0.014  -0.024  -0.009
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.001   0.001   0.001   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.001   0.001  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.001   0.000   0.001  -0.000   0.000  -0.000   0.001   0.000  -0.000  -0.001  -0.001   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.001   0.002   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.001  -0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -32.71     11.51
 species Ce NT=   1 L=   0     0.990    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.775
 species Ce NT=   1 L=   3     0.981     0.984
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.034   5.848   0.971   0.808   9.661
    2        2.034   5.844   0.973   0.839   9.689
    3        2.036   5.850   0.984   0.812   9.681
    4        2.033   5.846   0.953   0.802   9.634
    5        2.031   5.844   0.931   0.806   9.612
    6        2.029   5.841   0.929   0.796   9.595
    7        2.033   5.847   0.953   0.793   9.626
    8        2.031   5.843   0.940   0.753   9.567
    9        2.037   5.827   0.989   0.848   9.701
   10        2.030   5.841   0.928   0.787   9.586
   11        2.030   5.845   0.939   0.783   9.598
   12        2.034   5.847   0.969   0.808   9.658
   13        2.034   5.848   0.970   0.838   9.689
   14        2.033   5.846   0.952   0.794   9.625
   15        2.034   5.844   0.958   0.792   9.628
   16        2.031   5.842   0.945   0.790   9.609
   17        2.062   5.797   1.020   0.741   9.619
   18        2.032   5.846   0.951   0.785   9.614
   19        2.033   5.849   0.961   0.787   9.630
   20        2.055   5.831   0.999   1.058   9.943
   21        2.044   5.829   1.039   0.852   9.764
   22        2.033   5.847   0.959   0.797   9.636
   23        2.033   5.848   0.966   0.819   9.666
   24        2.040   5.845   0.947   1.144   9.975
   25        2.035   5.848   0.971   0.814   9.667
   26        2.036   5.851   0.989   0.797   9.673
   27        2.031   5.844   0.958   0.784   9.618
   28        2.055   5.834   0.755   0.397   9.041
   29        2.036   5.848   0.972   0.843   9.699
   30        2.039   5.843   0.943   1.002   9.828
   31        2.035   5.849   0.969   0.803   9.657
   32        2.029   5.842   0.930   0.800   9.601
   33        1.576   3.495   0.000   0.000   5.071
   34        1.583   3.569   0.000   0.000   5.152
   35        1.577   3.492   0.000   0.000   5.069
   36        1.578   3.512   0.000   0.000   5.091
   37        1.580   3.526   0.000   0.000   5.106
   38        1.578   3.506   0.000   0.000   5.084
   39        1.578   3.485   0.000   0.000   5.064
   40        1.578   3.508   0.000   0.000   5.086
   41        1.580   3.552   0.000   0.000   5.132
   42        1.579   3.512   0.000   0.000   5.091
   43        1.575   3.494   0.000   0.000   5.069
   44        1.576   3.509   0.000   0.000   5.085
   45        1.580   3.547   0.000   0.000   5.127
   46        1.579   3.514   0.000   0.000   5.094
   47        1.580   3.525   0.000   0.000   5.106
   48        1.579   3.514   0.000   0.000   5.092
   49        1.579   3.510   0.000   0.000   5.089
   50        1.575   3.467   0.000   0.000   5.043
   51        1.577   3.502   0.000   0.000   5.079
   52        1.580   3.509   0.000   0.000   5.089
   53        1.577   3.496   0.000   0.000   5.073
   54        1.577   3.493   0.000   0.000   5.070
   55        1.577   3.502   0.000   0.000   5.079
   56        1.578   3.513   0.000   0.000   5.090
   57        1.578   3.479   0.000   0.000   5.058
   58        1.578   3.519   0.000   0.000   5.097
   59        1.576   3.484   0.000   0.000   5.059
   60        1.575   3.500   0.000   0.000   5.076
   61        1.577   3.506   0.000   0.000   5.084
   62        1.577   3.503   0.000   0.000   5.080
   63        1.578   3.504   0.000   0.000   5.082
   64        1.581   3.524   0.000   0.000   5.104
   65        1.579   3.508   0.000   0.000   5.087
   66        1.577   3.504   0.000   0.000   5.081
   67        1.577   3.505   0.000   0.000   5.082
   68        1.579   3.487   0.000   0.000   5.066
   69        1.576   3.503   0.000   0.000   5.079
   70        1.579   3.520   0.000   0.000   5.100
   71        1.573   3.478   0.000   0.000   5.050
   72        1.575   3.476   0.000   0.000   5.052
   73        1.577   3.500   0.000   0.000   5.078
   74        1.579   3.498   0.000   0.000   5.077
   75        1.579   3.507   0.000   0.000   5.086
   76        1.579   3.508   0.000   0.000   5.087
   77        1.581   3.537   0.000   0.000   5.118
   78        1.578   3.514   0.000   0.000   5.092
   79        1.578   3.517   0.000   0.000   5.095
   80        1.585   3.565   0.000   0.000   5.150
   81        1.578   3.511   0.000   0.000   5.089
   82        1.579   3.507   0.000   0.000   5.086
   83        1.573   3.447   0.000   0.000   5.020
   84        1.580   3.529   0.000   0.000   5.110
   85        1.577   3.504   0.000   0.000   5.081
   86        1.577   3.483   0.000   0.000   5.060
   87        1.577   3.479   0.000   0.000   5.056
   88        1.576   3.501   0.000   0.000   5.077
   89        1.581   3.550   0.000   0.000   5.130
   90        1.581   3.529   0.000   0.000   5.110
   91        1.583   3.572   0.000   0.000   5.155
   92        1.577   3.492   0.000   0.000   5.070
   93        1.580   3.504   0.000   0.000   5.083
   94        1.578   3.510   0.000   0.000   5.088
   95        1.577   3.502   0.000   0.000   5.079
--------------------------------------------------
tot        164.576 407.977  30.612  26.073 629.239



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.013   0.014
    2       -0.000  -0.000   0.001   0.044   0.044
    3        0.000  -0.000   0.000   0.007   0.007
    4       -0.000  -0.000   0.001   0.018   0.019
    5       -0.001  -0.000   0.001   0.033   0.033
    6       -0.000  -0.000   0.001   0.027   0.027
    7        0.000  -0.000   0.000   0.010   0.011
    8       -0.000  -0.000  -0.000   0.017   0.017
    9       -0.001  -0.000  -0.013  -0.127  -0.141
   10        0.000  -0.000   0.000   0.007   0.007
   11       -0.000  -0.000   0.000   0.011   0.011
   12        0.000  -0.000   0.000   0.010   0.010
   13       -0.001  -0.000   0.001   0.041   0.041
   14        0.000  -0.000   0.001   0.012   0.013
   15        0.000  -0.000   0.000   0.008   0.008
   16        0.000   0.000   0.000   0.011   0.011
   17        0.002   0.000  -0.026  -0.206  -0.229
   18        0.000  -0.000  -0.000   0.007   0.007
   19       -0.000  -0.000  -0.000   0.008   0.007
   20        0.001   0.000  -0.025  -0.353  -0.377
   21       -0.000  -0.001  -0.010  -0.052  -0.064
   22        0.000  -0.000   0.000   0.006   0.006
   23       -0.001  -0.000   0.000   0.025   0.025
   24        0.000  -0.000   0.003   0.303   0.306
   25       -0.000  -0.000   0.001   0.019   0.019
   26        0.000  -0.000  -0.000   0.002   0.002
   27       -0.000  -0.000   0.000   0.011   0.011
   28       -0.005   0.000   0.005   0.033   0.034
   29       -0.000  -0.000   0.001   0.037   0.037
   30       -0.001  -0.001   0.002   0.234   0.234
   31        0.000  -0.000   0.000   0.017   0.017
   32        0.000  -0.000   0.000   0.029   0.029
   33       -0.000  -0.001   0.000   0.000  -0.001
   34        0.000   0.003   0.000   0.000   0.003
   35       -0.000  -0.002   0.000   0.000  -0.002
   36        0.000   0.001   0.000   0.000   0.001
   37        0.000  -0.000   0.000   0.000  -0.000
   38        0.000   0.002   0.000   0.000   0.002
   39       -0.000  -0.002   0.000   0.000  -0.002
   40       -0.000  -0.001   0.000   0.000  -0.001
   41       -0.000  -0.004   0.000   0.000  -0.004
   42       -0.000  -0.002   0.000   0.000  -0.002
   43       -0.000  -0.003   0.000   0.000  -0.003
   44        0.000   0.002   0.000   0.000   0.002
   45       -0.000  -0.006   0.000   0.000  -0.006
   46       -0.000   0.001   0.000   0.000   0.001
   47       -0.000  -0.006   0.000   0.000  -0.006
   48       -0.000  -0.001   0.000   0.000  -0.001
   49       -0.000  -0.001   0.000   0.000  -0.001
   50       -0.000  -0.007   0.000   0.000  -0.008
   51       -0.000  -0.001   0.000   0.000  -0.001
   52       -0.000  -0.001   0.000   0.000  -0.001
   53       -0.000  -0.002   0.000   0.000  -0.003
   54       -0.000  -0.001   0.000   0.000  -0.001
   55       -0.000  -0.000   0.000   0.000  -0.000
   56       -0.000  -0.001   0.000   0.000  -0.001
   57       -0.000  -0.001   0.000   0.000  -0.001
   58       -0.000  -0.001   0.000   0.000  -0.001
   59       -0.000  -0.004   0.000   0.000  -0.004
   60        0.000   0.003   0.000   0.000   0.003
   61       -0.000  -0.001   0.000   0.000  -0.001
   62       -0.000  -0.001   0.000   0.000  -0.001
   63       -0.000   0.000   0.000   0.000   0.000
   64        0.000   0.003   0.000   0.000   0.004
   65       -0.000  -0.001   0.000   0.000  -0.001
   66       -0.000  -0.001   0.000   0.000  -0.001
   67       -0.000  -0.002   0.000   0.000  -0.002
   68        0.000   0.003   0.000   0.000   0.003
   69       -0.000  -0.001   0.000   0.000  -0.001
   70       -0.000  -0.001   0.000   0.000  -0.001
   71        0.000   0.007   0.000   0.000   0.007
   72        0.000   0.004   0.000   0.000   0.004
   73       -0.000  -0.001   0.000   0.000  -0.001
   74       -0.000  -0.003   0.000   0.000  -0.003
   75       -0.000  -0.002   0.000   0.000  -0.002
   76       -0.000  -0.002   0.000   0.000  -0.003
   77        0.001   0.014   0.000   0.000   0.015
   78       -0.000  -0.001   0.000   0.000  -0.001
   79        0.001   0.012   0.000   0.000   0.013
   80        0.000   0.002   0.000   0.000   0.002
   81        0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.008   0.000   0.000   0.008
   83        0.000   0.005   0.000   0.000   0.005
   84       -0.000   0.001   0.000   0.000   0.001
   85       -0.000  -0.001   0.000   0.000  -0.001
   86       -0.000  -0.003   0.000   0.000  -0.003
   87       -0.000  -0.004   0.000   0.000  -0.004
   88       -0.000  -0.001   0.000   0.000  -0.002
   89        0.000  -0.004   0.000   0.000  -0.004
   90       -0.000  -0.008   0.000   0.000  -0.009
   91       -0.000  -0.003   0.000   0.000  -0.004
   92       -0.000  -0.004   0.000   0.000  -0.005
   93       -0.000  -0.003   0.000   0.000  -0.003
   94       -0.000  -0.001   0.000   0.000  -0.001
   95       -0.000  -0.001   0.000   0.000  -0.001
--------------------------------------------------
tot         -0.007  -0.039  -0.053   0.262   0.163

    CHARGE:  cpu time      0.0760: real time      0.0760
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     56.4544: real time     56.4882
    FORNL :  cpu time      0.6445: real time      0.6453
    STRESS:  cpu time      1.9523: real time      1.9535
    FORCOR:  cpu time      0.2764: real time      0.2768
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18318.20745-18311.30812-18284.75989   -59.11974  -121.64259    94.80603
  Hartree  3616.97334  3640.40639  3655.33786   -28.49465   -65.30655    44.71199
  E(xc)   -2770.83741 -2770.87347 -2771.04285    -0.13430    -0.13540     0.18423
  Local   -1529.10481 -1560.37488 -1603.38072    85.51751   190.42677  -139.19106
  n-local   714.36828   715.15749   717.66055     2.86826     0.79909    -1.34173
  augment  -574.25776  -573.93168  -573.14552     0.04361    -1.00569    -0.31874
  Kinetic 15527.36855 15526.66457 15521.51508    -2.44717    -2.76555     0.00704
  Fock     -972.88534  -972.72538  -971.32444     1.28526     2.40187    -0.76907
  -------------------------------------------------------------------------------------
  Total      53.58952    53.18702    51.03217    -0.48121     2.77194    -1.91132
  in kB      69.47461    68.95281    66.15922    -0.62385     3.59361    -2.47787
  external pressure =       68.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.820E+01 -.305E+02 -.363E+02   -.814E+01 0.326E+02 0.332E+02   0.613E+00 0.633E+00 0.762E+00   -.104E+01 -.288E+01 0.243E+01
   0.192E+02 -.227E+02 -.295E+02   -.209E+02 0.229E+02 0.275E+02   -.463E-01 0.242E-01 -.192E+00   0.154E+01 0.117E+00 0.238E+01
   0.264E+02 -.257E+02 0.264E+01   -.261E+02 0.268E+02 -.301E+01   -.378E+00 -.186E-01 -.358E+00   0.338E+00 -.141E+01 0.902E+00
   -.344E+02 0.351E+00 -.182E+02   0.335E+02 0.147E+01 0.170E+02   0.196E+00 -.396E+00 0.220E+00   0.102E+01 -.152E+01 0.132E+01
   -.134E+02 -.553E+02 -.664E+02   0.154E+02 0.557E+02 0.625E+02   -.424E+00 -.203E+00 -.114E+00   -.141E+01 -.365E+00 0.399E+01
   0.537E+02 0.148E+02 -.777E+02   -.532E+02 -.180E+02 0.747E+02   0.400E+00 0.500E+00 -.430E+00   -.498E+00 0.263E+01 0.349E+01
   0.178E+01 0.301E+02 -.121E+02   -.226E+01 -.306E+02 0.116E+02   0.451E+00 0.210E+00 -.249E+00   0.138E+00 -.792E-01 0.943E+00
   -.217E+02 -.489E+02 -.554E+01   0.222E+02 0.535E+02 0.277E+01   -.630E-01 0.859E+00 -.670E+00   -.333E+00 -.551E+01 0.360E+01
   0.131E+03 -.167E+03 -.126E+03   -.130E+03 0.166E+03 0.125E+03   -.243E+00 0.712E+00 0.981E+00   -.815E+00 0.896E-02 0.386E+00
   0.478E+02 0.380E+02 -.671E+01   -.483E+02 -.391E+02 0.675E+01   0.541E-01 -.164E+00 -.620E+00   0.438E+00 0.132E+01 0.819E+00
   0.583E+02 -.455E+02 0.322E+02   -.544E+02 0.516E+02 -.299E+02   -.559E+00 0.399E+00 0.294E+00   -.369E+01 -.642E+01 -.271E+01
   0.384E+02 -.633E+02 0.452E+02   -.398E+02 0.633E+02 -.434E+02   0.483E-01 0.349E+00 0.258E+00   0.160E+01 0.456E-01 -.245E+01
   0.572E+01 0.111E+02 -.113E+02   -.717E+01 -.786E+01 0.118E+02   -.293E-01 -.581E+00 0.329E+00   0.153E+01 -.287E+01 -.930E+00
   -.475E+02 -.523E+01 -.391E+02   0.469E+02 0.442E+01 0.364E+02   0.533E+00 0.374E+00 0.688E+00   0.510E+00 0.132E+01 0.245E+01
   0.136E+02 0.608E+02 -.483E+02   -.131E+02 -.610E+02 0.453E+02   -.864E+00 -.490E+00 0.679E+00   -.226E+00 0.519E+00 0.267E+01
   -.328E+02 -.349E+02 -.409E+02   0.327E+02 0.344E+02 0.400E+02   -.855E+00 -.186E-01 0.103E+01   0.836E+00 0.601E+00 0.159E+00
   -.265E+03 0.143E+03 -.951E+02   0.260E+03 -.146E+03 0.895E+02   0.416E+01 -.175E+01 0.327E+00   0.115E+01 0.553E+01 0.377E+01
   0.514E+02 0.783E+02 -.630E+01   -.473E+02 -.784E+02 0.294E+01   0.422E-01 0.201E+00 0.387E+00   -.451E+01 0.579E-02 0.324E+01
   -.366E+02 -.199E+01 0.161E+02   0.333E+02 0.658E+01 -.143E+02   0.164E+00 0.153E+00 -.344E+00   0.319E+01 -.520E+01 -.146E+01
   -.119E+03 -.152E+03 0.140E+03   0.121E+03 0.153E+03 -.136E+03   -.144E+00 0.489E+00 -.628E-02   -.161E+01 -.127E+01 -.366E+01
   0.129E+03 0.174E+03 0.167E+03   -.126E+03 -.177E+03 -.163E+03   -.455E+00 -.274E+01 -.132E+01   -.298E+01 0.580E+01 -.291E+01
   -.122E+02 0.294E+02 0.866E+01   0.121E+02 -.292E+02 -.823E+01   0.714E-01 -.212E+00 0.755E-01   0.276E+00 -.669E-02 -.924E+00
   -.244E+01 -.176E+01 0.777E+01   0.369E+01 0.833E+01 -.497E+01   0.178E-01 -.243E+00 0.455E-01   -.153E+01 -.675E+01 -.285E+01
   0.521E+02 -.429E+02 0.445E+02   -.526E+02 0.436E+02 -.438E+02   -.590E+00 -.154E-01 -.235E+00   0.876E+00 -.600E+00 -.195E+00
   0.242E+02 -.558E+01 0.903E+01   -.251E+02 0.256E+01 -.762E+01   -.156E+00 0.346E+00 -.522E+00   0.141E+01 0.280E+01 -.720E+00
   -.401E+02 0.436E+02 -.208E+02   0.362E+02 -.434E+02 0.167E+02   0.484E+00 -.944E+00 0.740E+00   0.432E+01 -.568E+00 0.347E+01
   -.596E+02 0.110E+02 0.588E+02   0.566E+02 -.150E+02 -.556E+02   0.650E+00 0.172E+00 -.986E+00   0.262E+01 0.438E+01 -.267E+01
   0.777E+01 0.659E+02 0.464E+02   -.816E+01 -.656E+02 -.431E+02   -.357E+00 -.323E+00 -.177E+00   0.102E+00 -.257E+00 -.323E+01
   -.395E+02 -.731E+01 0.172E+02   0.404E+02 0.850E+01 -.169E+02   0.232E+00 -.526E+00 -.169E+00   -.967E+00 -.626E+00 -.446E-01
   -.228E+02 0.283E+02 0.399E+02   0.240E+02 -.344E+02 -.369E+02   -.182E-01 -.474E+00 0.901E-01   -.111E+01 0.688E+01 -.327E+01
   0.228E+02 0.237E+02 0.751E+01   -.202E+02 -.240E+02 -.368E+01   0.185E+00 0.102E-01 0.347E-01   -.315E+01 0.740E-01 -.371E+01
   -.176E+02 0.190E+02 0.165E+02   0.155E+02 -.199E+02 -.130E+02   -.388E+00 0.676E-01 -.289E+00   0.297E+01 0.660E+00 -.361E+01
   -.159E+02 0.677E+01 0.220E+02   0.170E+02 -.887E+01 -.230E+02   -.129E+01 0.104E+01 0.999E+00   0.571E+00 0.902E+00 -.374E+00
   -.317E+02 -.342E+01 -.260E+02   0.197E+02 0.418E+01 0.262E+02   0.237E+01 -.500E+01 -.258E+01   0.964E+01 0.462E+01 0.295E+01
   -.564E+02 -.600E+01 0.391E+02   0.614E+02 0.356E+01 -.380E+02   -.193E+01 -.238E+00 0.112E+01   -.276E+01 0.234E+01 -.213E+01
   0.373E+02 0.499E+02 0.182E+02   -.365E+02 -.502E+02 -.184E+02   0.103E+00 -.619E+00 0.171E+00   -.807E+00 0.963E+00 0.717E-01
   0.160E+01 0.810E+01 -.220E+02   -.414E+01 -.693E+01 0.238E+02   0.966E+00 -.427E+00 -.160E+01   0.138E+01 -.811E+00 0.429E+00
   -.364E+02 -.344E+02 0.150E+02   0.372E+02 0.378E+02 -.134E+02   -.179E+00 0.363E+00 0.501E+00   -.722E+00 -.379E+01 -.213E+01
   0.227E+02 -.109E+01 0.453E+02   -.242E+02 -.335E+01 -.422E+02   -.148E+01 0.640E+00 0.914E+00   0.320E+01 0.395E+01 -.394E+01
   -.540E+01 -.126E+02 -.280E+01   0.357E+01 0.131E+02 0.614E+01   0.867E+00 -.122E+01 -.187E+01   0.958E+00 0.100E+01 -.129E+01
   -.601E+01 0.174E+02 0.140E+02   -.843E+00 -.104E+02 -.695E+01   -.233E+00 0.507E+00 0.772E+00   0.702E+01 -.770E+01 -.785E+01
   -.607E+01 -.118E+02 -.102E+02   0.632E+01 0.120E+02 0.855E+01   -.786E+00 -.118E+01 0.115E+01   0.565E+00 0.114E+01 0.530E+00
   -.836E+01 0.267E+01 -.140E+02   0.868E+01 -.462E+01 0.130E+02   0.245E+00 -.601E+00 -.706E+00   -.735E+00 0.261E+01 0.147E+01
   -.713E+02 -.120E+02 -.229E+02   0.721E+02 0.109E+02 0.190E+02   -.196E+01 -.220E+01 0.114E+00   0.129E+01 0.290E+01 0.333E+01
   0.141E+02 0.178E+02 -.188E+01   -.721E+01 -.141E+02 -.314E+01   0.538E+00 0.270E+01 -.894E+00   -.734E+01 -.642E+01 0.628E+01
   0.417E+02 -.386E+02 0.645E+01   -.421E+02 0.405E+02 -.544E+01   -.602E-01 -.469E+00 -.943E+00   -.174E-01 -.118E+01 -.316E+00
   0.263E+02 0.236E+02 0.443E+02   -.240E+02 -.309E+02 -.384E+02   0.161E+01 -.125E+01 0.206E+01   -.391E+01 0.883E+01 -.861E+01
   0.737E+01 0.688E+01 -.218E+01   -.572E+01 -.581E+01 0.490E+01   -.489E+00 0.494E+00 -.884E+00   -.113E+01 -.156E+01 -.161E+01
   -.183E+02 -.161E+02 0.127E+01   0.187E+02 0.174E+02 0.143E+01   -.865E+00 -.244E+00 -.707E+00   0.744E+00 -.107E+01 -.144E+01
   -.213E+01 -.897E+01 -.651E+01   0.459E+01 0.660E+01 0.190E+01   -.965E+00 0.366E+00 0.106E+00   -.132E+01 0.211E+01 0.474E+01
   0.171E+02 0.237E+02 -.186E+02   -.179E+02 -.257E+02 0.197E+02   0.725E+00 0.701E+00 -.107E+01   0.289E-01 0.103E+01 0.175E+00
   0.809E+01 0.259E+01 0.546E+00   -.108E+02 -.804E+00 -.519E+00   0.175E+01 -.889E+00 -.260E+00   0.638E+00 -.746E+00 0.222E+00
   -.122E+02 -.161E+02 -.696E+01   0.126E+02 0.186E+02 0.607E+01   -.773E-01 -.105E+01 0.175E+00   -.455E+00 -.153E+01 0.848E+00
   0.418E+02 -.246E+01 -.473E+02   -.425E+02 0.131E+01 0.466E+02   0.350E+00 -.357E+00 -.131E+00   -.806E-01 0.106E+01 0.128E+01
   0.745E+01 0.267E+02 -.142E+02   -.768E+01 -.278E+02 0.136E+02   -.110E+01 0.217E+00 -.494E-01   0.623E+00 0.378E+00 0.938E+00
   -.914E+01 -.467E+01 0.180E+00   0.682E+01 0.599E+01 -.358E+01   0.884E+00 0.191E+00 0.134E+01   0.132E+01 -.759E+00 0.211E+01
   -.147E+02 -.244E+02 0.457E+02   0.183E+02 0.304E+02 -.450E+02   -.135E+01 0.678E+00 0.153E+01   -.187E+01 -.674E+01 -.269E+01
   0.224E+02 0.860E+01 0.260E+01   -.234E+02 -.731E+01 -.285E+01   0.165E+01 0.467E-01 0.630E-01   -.996E+00 -.145E+01 -.581E-01
   0.587E+01 -.666E+01 -.108E+02   -.861E+01 0.972E+01 0.786E+01   0.493E+00 0.442E+00 -.203E+00   0.255E+01 -.367E+01 0.331E+01
   0.132E+02 0.805E+02 -.443E+02   -.120E+02 -.832E+02 0.407E+02   0.219E+01 0.261E+01 -.668E+00   -.310E+01 -.749E-01 0.391E+01
   0.229E+02 0.134E+02 -.173E+02   -.240E+02 -.134E+02 0.172E+02   0.123E+01 0.320E+00 -.644E+00   -.411E+00 -.602E+00 0.859E+00
   -.122E+02 -.165E+02 -.229E+02   0.124E+02 0.167E+02 0.234E+02   -.685E+00 0.627E+00 -.117E+01   0.738E+00 -.754E+00 0.107E+01
   0.142E+02 -.303E+02 -.295E+02   -.143E+02 0.312E+02 0.265E+02   0.126E+01 0.611E+00 0.137E+01   -.977E+00 -.161E+01 0.150E+01
   0.927E+01 -.190E+02 -.712E+01   -.708E+01 0.184E+02 0.390E+01   -.196E+01 0.153E+01 0.192E+01   -.699E-01 -.107E+01 0.111E+01
   0.156E+02 -.135E+01 -.188E+02   -.184E+02 -.747E-02 0.176E+02   0.148E+01 0.565E+00 -.432E-01   0.801E+00 0.781E+00 0.103E+01
   -.107E+02 -.385E+02 0.882E+01   0.103E+02 0.402E+02 -.820E+01   0.139E+00 -.278E+00 -.529E+00   0.512E+00 -.849E+00 -.119E+00
   -.318E+02 -.111E+02 -.242E+02   0.331E+02 0.111E+02 0.232E+02   -.135E+01 0.122E+01 -.774E-01   0.354E+00 -.118E+01 0.138E+01
   0.375E+02 -.538E+02 -.123E+03   -.393E+02 0.547E+02 0.123E+03   0.281E+01 -.223E+01 -.211E+01   -.146E+01 0.188E+01 0.242E+01
   0.187E+02 0.297E+02 -.182E+02   -.172E+02 -.309E+02 0.165E+02   -.113E+01 0.517E+00 0.859E+00   -.362E+00 0.613E+00 0.961E+00
   -.665E+01 0.277E+01 0.989E+01   0.575E+01 -.207E+01 -.124E+02   0.308E+00 -.214E+00 0.144E+01   0.557E+00 -.545E+00 0.884E+00
   0.440E+01 -.918E+02 0.189E+02   -.528E+01 0.954E+02 -.169E+02   0.479E+00 0.852E+00 -.334E+00   0.536E+00 -.400E+01 -.228E+01
   0.105E+03 -.517E+02 0.689E+01   -.106E+03 0.535E+02 -.547E+01   -.222E+00 -.180E+01 -.965E+00   0.154E+00 0.104E+01 -.526E+00
   -.221E+02 0.213E+02 0.734E+01   0.233E+02 -.222E+02 -.801E+01   -.215E+01 0.148E+00 0.538E+00   0.128E+01 0.725E+00 0.206E+00
   0.368E+02 -.230E+02 0.179E+02   -.404E+02 0.269E+02 -.143E+02   0.650E+00 -.113E+00 0.206E+00   0.244E+01 -.363E+01 -.388E+01
   0.115E+02 0.557E+01 0.329E+02   -.137E+02 -.821E+01 -.329E+02   0.198E+01 0.128E+01 0.753E+00   0.214E+00 0.119E+01 -.129E+01
   0.195E+01 -.455E+01 -.155E+02   -.325E+01 0.550E+01 0.160E+02   0.197E+00 0.174E+00 -.516E+00   0.863E+00 -.963E+00 0.596E+00
   -.293E+02 0.749E+01 0.293E+02   0.244E+02 -.390E+01 -.391E+02   0.122E+01 -.168E+01 0.352E+01   0.334E+01 -.117E+01 0.472E+01
   0.611E+01 0.192E+01 -.266E+02   -.391E+01 0.389E+00 0.258E+02   -.103E+01 -.140E+01 -.774E+00   -.147E+01 -.911E+00 0.191E+01
   -.717E+02 -.180E+01 -.509E+01   0.692E+02 -.520E+01 0.109E+02   0.160E+01 0.916E+00 -.134E+01   0.687E+00 0.597E+01 -.402E+01
   0.504E+02 0.796E+02 0.553E+02   -.416E+02 -.838E+02 -.612E+02   0.142E+01 -.374E+01 -.288E-01   -.110E+02 0.731E+01 0.433E+01
   0.145E+02 -.714E+01 0.137E+02   -.125E+02 0.974E+01 -.151E+02   -.938E+00 -.131E+01 0.107E+01   -.125E+01 -.780E+00 0.354E+00
   -.157E+01 -.333E+01 -.144E+01   0.129E+01 0.477E+01 0.419E+01   0.205E+01 0.278E+01 -.257E+01   -.213E+01 -.438E+01 0.241E+00
   0.108E+02 -.187E+02 0.882E+02   -.110E+02 0.145E+02 -.832E+02   0.230E+00 -.636E+00 -.949E+00   -.108E+00 0.527E+01 -.415E+01
   -.151E+01 0.610E+01 0.175E+01   0.484E+01 -.522E+01 0.178E+01   -.226E+01 -.202E+01 -.189E+01   -.797E+00 0.146E+01 -.128E+01
   -.196E+02 0.293E+02 0.765E-01   0.193E+02 -.295E+02 0.191E+01   -.942E+00 0.734E+00 -.273E+00   0.150E+01 -.117E+01 -.158E+01
   0.823E+01 -.260E+02 -.695E+01   -.586E+01 0.308E+02 0.345E+01   0.781E-01 -.768E+00 -.147E+00   -.262E+01 -.392E+01 0.344E+01
   0.255E+02 -.628E+01 -.220E+02   -.290E+02 0.219E+01 0.204E+02   0.734E+00 0.239E+00 -.124E+01   0.284E+01 0.384E+01 0.316E+01
   -.982E+01 -.159E+01 -.166E+01   0.100E+02 0.131E+01 0.153E+01   -.408E+00 -.340E-01 -.144E+00   0.256E+00 0.650E+00 0.189E+00
   -.306E+02 0.273E+02 -.137E+02   0.243E+02 -.232E+02 0.928E+01   -.102E+01 0.239E+01 -.166E+01   0.741E+01 -.663E+01 0.626E+01
   -.290E+02 0.138E+02 0.391E+02   0.249E+02 -.224E+02 -.334E+02   -.149E+01 -.646E+00 0.362E+01   0.565E+01 0.900E+01 -.933E+01
   0.106E+02 0.404E+01 0.161E+02   -.280E+01 0.445E+01 -.716E+01   0.109E+01 0.564E+00 0.270E+00   -.845E+01 -.879E+01 -.902E+01
   -.269E+02 0.147E+01 -.130E+02   0.295E+02 -.239E+01 0.103E+02   -.495E+00 0.910E+00 0.430E+00   -.189E+01 -.208E+00 0.243E+01
   0.239E+01 0.262E+02 -.968E+00   -.209E+01 -.296E+02 -.343E+01   -.451E+00 0.336E+00 0.278E+01   0.338E+00 0.294E+01 0.127E+01
   -.336E+01 -.650E+00 0.896E+00   0.446E+01 0.211E+01 -.158E+01   -.798E+00 -.174E+00 0.152E+00   -.356E+00 -.119E+01 0.425E+00
   -.983E+01 0.194E+02 -.552E+01   0.101E+02 -.198E+02 0.636E+01   -.116E+01 0.137E+01 -.618E+00   0.669E+00 -.111E+01 -.289E+00
 -----------------------------------------------------------------------------------------------
   -.101E+02 0.188E+02 -.320E+01   -.325E-12 0.341E-12 -.122E-12   0.520E+01 -.732E+01 -.375E+00   0.401E+01 -.101E+02 0.382E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.40568      0.02052     -0.07666        -0.176429     -0.046210      0.339994
      8.07646      2.70565     -0.07859        -0.177752      0.341339      0.061556
      8.08159      0.03940      2.59388         0.136131     -0.287258      0.055939
      0.02877      0.05946     10.61126         0.376548     -0.215204      0.401100
      2.70741      2.74361     -0.00064         0.002039     -0.232118     -0.049695
      5.32740      5.37605      0.04261         0.470938      0.125544     -0.077689
      8.06012      8.10715     10.68010         0.245946     -0.341568      0.129064
      2.69388     10.68376      2.66347         0.077754      0.205146     -0.042463
      5.42430      2.55689      2.56709         0.014324      0.447528      0.319887
      8.08411      5.38671      2.66466         0.042955      0.019227      0.046664
      5.40693     10.68370      5.32143        -0.535148      0.206491     -0.108101
      8.01476      2.65689      5.30079         0.178045      0.468653     -0.298690
      8.06968      0.06909      7.94907         0.036208     -0.435025     -0.001045
     -0.01138      5.36359      0.00497         0.650441      1.032129      0.626633
      2.78585      8.07672      0.03912        -0.869874     -0.268982      0.500374
      0.08093      2.68962      2.60239        -0.401942      0.047013      0.567781
      2.40682      5.54553      2.94924         1.420674     -0.007622     -1.455806
      5.41122      8.02357      2.66249        -0.363483      0.155087      0.370211
     -0.01135      0.05709      5.31247         0.166080     -0.422913     -0.157714
      2.60679      2.60014      5.43051        -0.020828      0.275298     -0.025409
      5.43521      5.52537      5.49163        -0.356077     -0.655633     -0.290381
      8.05842      8.08107      5.33896         0.312967     -0.017795     -0.391604
      2.71790      0.07372      8.06425        -0.258777     -0.514650      0.016053
      5.37967      2.71438      7.97744        -0.449340      0.126212      0.213772
      8.00131      5.38927      8.08910         0.303430      0.254617      0.012330
     -0.07732      8.21799      2.63689         1.087722     -1.611761      0.347054
     -0.12132      5.40280      5.48211         0.522917      0.606454     -0.778524
      2.69282      8.18191      5.45249        -0.760364     -0.332526     -0.106770
     -0.02780      2.76094      8.01253         0.269496     -0.105872      0.062370
      2.64047      5.43043      8.07941         0.014777      0.154448     -0.069510
      5.38963      8.11754      8.06822        -0.280923     -0.190385      0.156823
      0.02326      8.10749      8.08899         0.450180     -0.155698     -0.516841
      9.31799      4.08942      4.12185         0.211432     -0.007002     -0.292487
      1.18154      6.81665      4.17619         0.391588     -0.364378      0.198788
      1.25349      4.14638      6.72844         0.074228     -0.382339      0.198762
      6.73987      6.60577      3.98545         0.092601      0.014228      0.059420
      9.37454      9.47610      3.92829        -0.053627     -0.139577      0.403664
      1.37237      1.34050      3.94226        -0.087338      0.084045      0.008831
      6.68376      4.03992      6.65135         0.041959      0.261672      0.196769
      9.34810      6.75195      6.72178         0.124128      0.176137     -0.105777
      1.31151      9.53965      6.74080        -0.104789     -0.196449      0.116104
      9.36486      4.02985      9.42273        -0.085901     -0.075736      0.236985
      1.36435      6.77012      9.53374        -0.144347     -0.023216     -0.341019
      1.44797      4.09319      1.42761        -0.187003     -0.714659     -0.460895
      4.04440      9.45068      3.93105         0.146688      0.348558      0.237296
      6.78351      1.18440      4.00327        -0.488883      0.235409     -0.402583
      4.03570      6.71419      6.96471         0.251077      0.138016     -0.351266
      6.71024      9.39622      6.64225        -0.049832      0.091087      0.094256
      9.37338      1.41394      6.53790         0.216643     -0.012771      0.462749
      3.97482      4.05075      9.28129         0.035928      0.177388      0.252274
      6.70201      6.79820      9.36932        -0.002743     -0.229622      0.008466
      9.45416      9.40376      9.32899        -0.036304      0.033107     -0.058373
      1.38849      1.45873      9.31385        -0.130356     -0.270788      0.157549
      6.88559      4.13948      1.20294        -0.406134     -0.520695      0.456559
      9.47123      6.85497      1.24732        -0.893237     -0.486883      0.269459
      1.39189      9.31325      1.29317         0.020867      0.802876      0.243477
      4.00947      1.34506      6.77177         0.225942     -0.035077     -0.185720
      4.09886      9.43489      9.39244        -0.041824     -0.100658     -0.237406
      6.72219      1.41028      9.29907         0.376974     -0.107327      0.151026
      3.95642      6.67321      1.59097         0.628157      0.196398     -0.487190
      6.77071      9.46276      1.27438        -0.023165     -0.239762      0.064248
      9.37095      1.39839      1.15984         0.219985      0.123710      0.246425
      3.97259      1.29024      1.35303         0.396761      0.020967      0.116485
      6.71855      1.39883      1.26571        -0.148359      0.054175      0.105741
      9.52860      4.06397      1.41621        -0.375057      0.073369     -0.271357
      9.40863      1.35577      3.88654         0.251441      0.447585     -0.125153
      1.31086      1.33121      1.23613         0.095607      0.205866      0.319569
      4.17737      3.90650      1.27593        -0.008922      0.250137      0.663313
      6.72914      6.76309      1.28138        -0.203377     -0.000102      0.319005
      9.42371      9.51548      1.24588         0.021257     -0.101714      0.064362
      4.06262      1.42098      4.10589         0.207414      0.511878     -0.624294
      6.63026      3.82604      3.94150        -0.769796      0.846234     -0.216189
      9.32572      6.77538      3.97214         0.006577     -0.008961      0.165313
      6.73204      1.33105      6.64302        -0.399216      0.081708      0.028216
      9.29832      4.05995      6.82667         0.272905      0.037973     -0.528264
      9.44755      1.33092      9.19670        -0.214990      0.198905      0.500262
      1.28776      6.67896      1.59850        -0.172436      0.486307     -1.047297
      4.15637      9.38392      1.28281        -0.463431     -0.204567      0.166017
      1.32111      4.00434      4.08817         0.058797      0.039160      0.220338
      4.21374      6.90459      4.40002        -0.704911     -1.299365     -1.600416
      6.74721      9.27342      3.95815        -0.243109      0.318148      0.195813
      1.31714      1.39390      6.66658        -0.055708      0.250760      0.036291
      3.99060      4.03605      6.48642         0.017914      0.285215     -0.263419
      6.72285      6.76428      6.69797        -0.065629      0.032564      0.082134
      9.37203      9.49781      6.62766         0.062003     -0.528845      0.101737
      4.07759      1.38254      9.44531        -0.162517      0.041927     -0.228472
      6.64287      4.07762      9.31800         0.145280      0.021456      0.199821
      9.39835      6.66948      9.36684        -0.016539      0.335343     -0.102025
      1.32091      9.45803      3.99063         0.005741      0.189671     -0.025606
      1.31640      6.82715      6.78878        -0.245017     -0.300229      0.542556
      4.03753      9.43493      6.71730         0.615187      0.359060      0.211445
      1.28471      4.09112      9.40380         0.116725     -0.080243      0.186106
      4.04397      6.75038      9.55276         0.128239     -0.099006      0.056145
      6.78725      9.45940      9.32988        -0.177098      0.071551     -0.086143
      1.45609      9.45153      9.40192        -0.427086      0.063415     -0.159784
 -----------------------------------------------------------------------------------
    total drift:                               -0.057596     -0.297415      0.244817


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1019.32774917 eV

  energy  without entropy=    -1019.32365376  energy(sigma->0) =    -1019.32570146

 d Force = 0.1726568E+01[ 0.819E+00, 0.263E+01]  d Energy = 0.1609550E+01 0.117E+00
 d Force = 0.7905970E+02[ 0.624E+02, 0.957E+02]  d Ewald  = 0.7879637E+02 0.263E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9770: real time      3.9790


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0654
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64582.62 KBytes
  max/ min on nodes  :       4804.69       3678.44

    ORTHCH:  cpu time      0.2129: real time      0.2129
     LOOP+:  cpu time   1321.1406: real time   1322.4773


--------------------------------------- Ionic step       21  -------------------------------------------




--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2676: real time      0.2676
    SETDIJ:  cpu time      3.7060: real time      3.7078
     EDDAV:  cpu time     26.9365: real time     26.9560
       DOS:  cpu time      0.0014: real time      0.0013
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9909: real time     31.0123

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.2208792E+00  (-0.5873732E+01)
 number of electron     762.0000046 magnetization       0.0000000
 augmentation part      -16.5506305 magnetization       0.2565772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.68200372
  -exchange      EXHF   =      2068.05637542
  -V(xc)+E(xc)   XCENC  =      1528.88078013
  PAW double counting   =     61385.81731219   -60776.83346212
  entropy T*S    EENTRO =        -0.00010424
  eigenvalues    EBANDS =     -4697.89794160
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.40517287 eV

  energy without entropy =    -1016.40506863  energy(sigma->0) =    -1016.40512075
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2961
    SETDIJ:  cpu time      3.7080: real time      3.7098
     EDDAV:  cpu time     27.4477: real time     27.4667
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5155: real time     31.5531

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1684711E+01  (-0.1598871E+01)
 number of electron     762.0000044 magnetization      -0.0000001
 augmentation part      -16.4820488 magnetization       0.2844439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10880.93757549
  -exchange      EXHF   =      2069.01282460
  -V(xc)+E(xc)   XCENC  =      1528.96410872
  PAW double counting   =     61373.22086870   -60763.72182934
  entropy T*S    EENTRO =        -0.00307998
  eigenvalues    EBANDS =     -4699.87907242
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.08988415 eV

  energy without entropy =    -1018.08680416  energy(sigma->0) =    -1018.08834416
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2948
    SETDIJ:  cpu time      3.6897: real time      3.6915
     EDDAV:  cpu time     27.3122: real time     27.3306
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3617: real time     31.3978

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.1888407E+01  (-0.1353977E+01)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.2898906 magnetization       0.2177096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10880.76042603
  -exchange      EXHF   =      2070.04964340
  -V(xc)+E(xc)   XCENC  =      1529.35231930
  PAW double counting   =     61359.60982152   -60750.45290216
  entropy T*S    EENTRO =        -0.00090373
  eigenvalues    EBANDS =     -4699.25290092
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.20147756 eV

  energy without entropy =    -1016.20057383  energy(sigma->0) =    -1016.20102570
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2863: real time      0.2960
    SETDIJ:  cpu time      3.6922: real time      3.6941
     EDDAV:  cpu time     27.4024: real time     27.4213
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4618: real time     31.4924

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.3264460E+01  (-0.2817555E+01)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.3827365 magnetization       0.2476520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10877.75261758
  -exchange      EXHF   =      2067.51750469
  -V(xc)+E(xc)   XCENC  =      1528.75812095
  PAW double counting   =     61351.23672589   -60742.32933778
  entropy T*S    EENTRO =        -0.00056173
  eigenvalues    EBANDS =     -4702.14964329
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.46593778 eV

  energy without entropy =    -1019.46537605  energy(sigma->0) =    -1019.46565692
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2952
    SETDIJ:  cpu time      3.7145: real time      3.7161
     EDDAV:  cpu time     27.2687: real time     27.2884
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.3456: real time     31.3810

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.2071785E+01  (-0.9873912E+00)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -16.5748573 magnetization       0.2594047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10878.77684359
  -exchange      EXHF   =      2068.40631405
  -V(xc)+E(xc)   XCENC  =      1528.84255525
  PAW double counting   =     61342.48867548   -60733.45721294
  entropy T*S    EENTRO =        -0.00008310
  eigenvalues    EBANDS =     -4700.15142943
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.39415320 eV

  energy without entropy =    -1017.39407010  energy(sigma->0) =    -1017.39411165
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2953
    SETDIJ:  cpu time      3.7610: real time      3.7630
     EDDAV:  cpu time     27.3628: real time     27.3805
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0783: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4994: real time     31.5193

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.8016603E+00  (-0.6620547E+00)
 number of electron     762.0000041 magnetization      -0.0000001
 augmentation part      -16.4520831 magnetization       0.2691804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10880.69356687
  -exchange      EXHF   =      2069.31658192
  -V(xc)+E(xc)   XCENC  =      1529.01708058
  PAW double counting   =     61336.40881400   -60726.83717158
  entropy T*S    EENTRO =        -0.00014036
  eigenvalues    EBANDS =     -4700.66128221
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.19581346 eV

  energy without entropy =    -1018.19567310  energy(sigma->0) =    -1018.19574328
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2939
    SETDIJ:  cpu time      3.7053: real time      3.7066
     EDDAV:  cpu time     27.1698: real time     27.1886
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2327: real time     31.2689

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.1997933E+01  (-0.1340154E+01)
 number of electron     762.0000040 magnetization      -0.0000000
 augmentation part      -16.2459367 magnetization       0.2085278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10880.70919625
  -exchange      EXHF   =      2070.43147050
  -V(xc)+E(xc)   XCENC  =      1529.46576111
  PAW double counting   =     61337.85951551   -60728.81464966
  entropy T*S    EENTRO =        -0.00026597
  eigenvalues    EBANDS =     -4699.68438725
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.19788095 eV

  energy without entropy =    -1016.19761498  energy(sigma->0) =    -1016.19774797
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2961
    SETDIJ:  cpu time      3.7012: real time      3.7030
     EDDAV:  cpu time     27.3815: real time     27.3991
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4420: real time     31.4783

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.3683639E+01  (-0.3701586E+01)
 number of electron     762.0000040 magnetization       0.0000000
 augmentation part      -16.2517335 magnetization       0.2347856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10878.64537433
  -exchange      EXHF   =      2068.26913155
  -V(xc)+E(xc)   XCENC  =      1528.84174942
  PAW double counting   =     61339.02246896   -60730.37921779
  entropy T*S    EENTRO =        -0.00063407
  eigenvalues    EBANDS =     -4702.24351468
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.88151987 eV

  energy without entropy =    -1019.88088580  energy(sigma->0) =    -1019.88120284
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2959
    SETDIJ:  cpu time      3.7057: real time      3.7074
     EDDAV:  cpu time     27.0230: real time     27.0418
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0877: real time     31.1257

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.2532647E+01  (-0.1366752E+01)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -16.5062600 magnetization       0.2487017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.30817693
  -exchange      EXHF   =      2068.19587154
  -V(xc)+E(xc)   XCENC  =      1528.86846704
  PAW double counting   =     61333.68357055   -60725.13390067
  entropy T*S    EENTRO =        -0.00011715
  eigenvalues    EBANDS =     -4698.90845801
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.34887257 eV

  energy without entropy =    -1017.34875542  energy(sigma->0) =    -1017.34881400
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2952
    SETDIJ:  cpu time      3.7135: real time      3.7148
     EDDAV:  cpu time     27.3443: real time     27.3637
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4181: real time     31.4532

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.1058308E+01  (-0.1173569E+01)
 number of electron     762.0000040 magnetization      -0.0000000
 augmentation part      -16.4084566 magnetization       0.2464826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10881.37479961
  -exchange      EXHF   =      2069.30291188
  -V(xc)+E(xc)   XCENC  =      1528.98704876
  PAW double counting   =     61334.44952706   -60725.25717123
  entropy T*S    EENTRO =        -0.00453472
  eigenvalues    EBANDS =     -4699.76403383
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.40718063 eV

  energy without entropy =    -1018.40264591  energy(sigma->0) =    -1018.40491327
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2959
    SETDIJ:  cpu time      3.7001: real time      3.7020
     EDDAV:  cpu time     27.2606: real time     27.2800
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3369: real time     31.3582

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.2036160E+01  (-0.1494674E+01)
 number of electron     762.0000040 magnetization      -0.0000000
 augmentation part      -16.2576168 magnetization       0.1919670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10881.88179401
  -exchange      EXHF   =      2070.22410724
  -V(xc)+E(xc)   XCENC  =      1529.42433406
  PAW double counting   =     61335.90468957   -60727.09681268
  entropy T*S    EENTRO =        -0.00044610
  eigenvalues    EBANDS =     -4698.19897017
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.37102101 eV

  energy without entropy =    -1016.37057491  energy(sigma->0) =    -1016.37079796
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2957
    SETDIJ:  cpu time      3.7120: real time      3.7139
     EDDAV:  cpu time     27.4242: real time     27.4415
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4967: real time     31.5310

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.3216856E+01  (-0.3272857E+01)
 number of electron     762.0000040 magnetization       0.0000000
 augmentation part      -16.2740893 magnetization       0.2352521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.69314525
  -exchange      EXHF   =      2068.35586012
  -V(xc)+E(xc)   XCENC  =      1528.89443113
  PAW double counting   =     61337.53226988   -60728.97303214
  entropy T*S    EENTRO =        -0.00330979
  eigenvalues    EBANDS =     -4700.95482249
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.58787749 eV

  energy without entropy =    -1019.58456770  energy(sigma->0) =    -1019.58622260
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2948
    SETDIJ:  cpu time      3.7136: real time      3.7155
     EDDAV:  cpu time     27.1439: real time     27.1617
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2320: real time     31.2520

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.2110370E+01  (-0.1169373E+01)
 number of electron     762.0000040 magnetization       0.0000000
 augmentation part      -16.5519317 magnetization       0.2638929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.50699539
  -exchange      EXHF   =      2067.92404321
  -V(xc)+E(xc)   XCENC  =      1528.82647933
  PAW double counting   =     61332.83239189   -60724.26349371
  entropy T*S    EENTRO =        -0.00005780
  eigenvalues    EBANDS =     -4698.54374587
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.47750728 eV

  energy without entropy =    -1017.47744948  energy(sigma->0) =    -1017.47747838
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2958
    SETDIJ:  cpu time      3.6948: real time      3.6967
     EDDAV:  cpu time     27.3539: real time     27.3718
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0921: real time      0.0921
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4236: real time     31.4589

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.6338053E+00  (-0.9013012E+00)
 number of electron     762.0000040 magnetization      -0.0000000
 augmentation part      -16.4818347 magnetization       0.2758708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10881.05789992
  -exchange      EXHF   =      2069.22785362
  -V(xc)+E(xc)   XCENC  =      1528.99843327
  PAW double counting   =     61331.26357852   -60721.96159060
  entropy T*S    EENTRO =        -0.01366019
  eigenvalues    EBANDS =     -4699.82189838
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.11131262 eV

  energy without entropy =    -1018.09765243  energy(sigma->0) =    -1018.10448252
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2956
    SETDIJ:  cpu time      3.7041: real time      3.7053
     EDDAV:  cpu time     27.1795: real time     27.1977
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2451: real time     31.2793

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.1456427E+01  (-0.1408551E+01)
 number of electron     762.0000040 magnetization       0.0000000
 augmentation part      -16.3091258 magnetization       0.1932542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10881.20327772
  -exchange      EXHF   =      2069.92117081
  -V(xc)+E(xc)   XCENC  =      1529.37986073
  PAW double counting   =     61332.55553510   -60723.52310819
  entropy T*S    EENTRO =        -0.00754663
  eigenvalues    EBANDS =     -4699.03139039
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.65488523 eV

  energy without entropy =    -1016.64733860  energy(sigma->0) =    -1016.65111191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2959
    SETDIJ:  cpu time      3.7003: real time      3.7021
     EDDAV:  cpu time     27.6673: real time     27.6850
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7278: real time     31.7633

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1852833E+01  (-0.8951704E+00)
 number of electron     762.0000040 magnetization       0.0000000
 augmentation part      -16.5045524 magnetization       0.2715542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10878.30961625
  -exchange      EXHF   =      2067.44891208
  -V(xc)+E(xc)   XCENC  =      1528.85664638
  PAW double counting   =     61330.84852112   -60721.94198529
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -4700.66406723
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.50771815 eV

  energy without entropy =    -1018.50771813  energy(sigma->0) =    -1018.50771814
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2950
    SETDIJ:  cpu time      3.6949: real time      3.6961
     EDDAV:  cpu time     27.1010: real time     27.1193
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0777: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1549: real time     31.1907

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.9612529E+00  (-0.5980789E+00)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -16.5640313 magnetization       0.2806259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.28707449
  -exchange      EXHF   =      2069.00983078
  -V(xc)+E(xc)   XCENC  =      1528.93761611
  PAW double counting   =     61330.58431387   -60721.34141508
  entropy T*S    EENTRO =        -0.00052795
  eigenvalues    EBANDS =     -4700.70307955
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.54646524 eV

  energy without entropy =    -1017.54593729  energy(sigma->0) =    -1017.54620127
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  18)  ---------------------------------------


    POTLOK:  cpu time      0.3026: real time      0.3027
    SETDIJ:  cpu time      3.7028: real time      3.7046
     EDDAV:  cpu time     27.1967: real time     27.2152
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2806: real time     31.3011

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.5290310E+00  (-0.3610211E+00)
 number of electron     762.0000040 magnetization      -0.0000001
 augmentation part      -16.5299192 magnetization       0.2789262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.60403273
  -exchange      EXHF   =      2069.00732140
  -V(xc)+E(xc)   XCENC  =      1529.00573733
  PAW double counting   =     61326.66140300   -60717.05772723
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =     -4701.34206900
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.07549621 eV

  energy without entropy =    -1018.07549616  energy(sigma->0) =    -1018.07549619
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2863: real time      0.3018
    SETDIJ:  cpu time      3.6973: real time      3.6991
     EDDAV:  cpu time     27.0058: real time     27.0246
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0923: real time      0.0923
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0842: real time     31.1203

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.9719696E+00  (-0.9982331E+00)
 number of electron     762.0000040 magnetization      -0.0000000
 augmentation part      -16.3315065 magnetization       0.2165513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.30671993
  -exchange      EXHF   =      2070.13022915
  -V(xc)+E(xc)   XCENC  =      1529.34735586
  PAW double counting   =     61326.77530602   -60717.44916247
  entropy T*S    EENTRO =        -0.00007026
  eigenvalues    EBANDS =     -4701.85433608
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.10352665 eV

  energy without entropy =    -1017.10345639  energy(sigma->0) =    -1017.10349152
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2883: real time      0.3027
    SETDIJ:  cpu time      3.7004: real time      3.7022
     EDDAV:  cpu time     27.2360: real time     27.2560
       DOS:  cpu time      0.0015: real time      0.0014
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3056: real time     31.3416

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1830686E+01  (-0.1803679E+01)
 number of electron     762.0000040 magnetization       0.0000000
 augmentation part      -16.3509629 magnetization       0.2264532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10878.08227037
  -exchange      EXHF   =      2068.60119596
  -V(xc)+E(xc)   XCENC  =      1528.87004617
  PAW double counting   =     61326.83810503   -60717.83621340
  entropy T*S    EENTRO =        -0.00571848
  eigenvalues    EBANDS =     -4702.57322832
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.93421237 eV

  energy without entropy =    -1018.92849389  energy(sigma->0) =    -1018.93135313
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2953
    SETDIJ:  cpu time      3.6943: real time      3.6956
     EDDAV:  cpu time     27.0743: real time     27.0933
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1309: real time     31.1650

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.1415930E+01  (-0.1036505E+01)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -16.5463864 magnetization       0.2447601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10878.71223808
  -exchange      EXHF   =      2068.27188693
  -V(xc)+E(xc)   XCENC  =      1528.85127350
  PAW double counting   =     61326.18045979   -60717.23940668
  entropy T*S    EENTRO =        -0.00011660
  eigenvalues    EBANDS =     -4700.12401275
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.51828281 eV

  energy without entropy =    -1017.51816621  energy(sigma->0) =    -1017.51822451
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2957
    SETDIJ:  cpu time      3.7001: real time      3.7013
     EDDAV:  cpu time     27.3703: real time     27.3879
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4293: real time     31.4642

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.6886196E+00  (-0.5725369E+00)
 number of electron     762.0000040 magnetization      -0.0000000
 augmentation part      -16.4822766 magnetization       0.2794986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10880.44117803
  -exchange      EXHF   =      2069.23443393
  -V(xc)+E(xc)   XCENC  =      1528.97129829
  PAW double counting   =     61327.04521067   -60717.60104504
  entropy T*S    EENTRO =        -0.00011438
  eigenvalues    EBANDS =     -4700.66937891
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.20690240 eV

  energy without entropy =    -1018.20678802  energy(sigma->0) =    -1018.20684521
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.6989: real time      3.7005
     EDDAV:  cpu time     27.2487: real time     27.2669
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3241: real time     31.3440

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.2007848E+01  (-0.1287146E+01)
 number of electron     762.0000040 magnetization      -0.0000000
 augmentation part      -16.2757860 magnetization       0.2156992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10881.13053089
  -exchange      EXHF   =      2070.61817603
  -V(xc)+E(xc)   XCENC  =      1529.43908160
  PAW double counting   =     61330.90239980   -60721.80649103
  entropy T*S    EENTRO =        -0.00069649
  eigenvalues    EBANDS =     -4699.47486445
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.19905436 eV

  energy without entropy =    -1016.19835787  energy(sigma->0) =    -1016.19870612
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2954
    SETDIJ:  cpu time      3.6925: real time      3.6938
     EDDAV:  cpu time     27.4457: real time     27.4642
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4998: real time     31.5341

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.3769768E+01  (-0.3823580E+01)
 number of electron     762.0000040 magnetization       0.0000000
 augmentation part      -16.2767912 magnetization       0.2392468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10878.86819390
  -exchange      EXHF   =      2068.35459476
  -V(xc)+E(xc)   XCENC  =      1528.84984179
  PAW double counting   =     61333.23561354   -60724.49460930
  entropy T*S    EENTRO =        -0.00026275
  eigenvalues    EBANDS =     -4702.29967759
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.96882238 eV

  energy without entropy =    -1019.96855963  energy(sigma->0) =    -1019.96869101
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2944: real time      0.2945
    SETDIJ:  cpu time      3.7190: real time      3.7207
     EDDAV:  cpu time     26.9414: real time     26.9599
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0775: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0347: real time     31.0552

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.2529084E+01  (-0.1288758E+01)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -16.4686855 magnetization       0.2345248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.29208018
  -exchange      EXHF   =      2068.44309231
  -V(xc)+E(xc)   XCENC  =      1528.90337325
  PAW double counting   =     61330.51770645   -60721.90006983
  entropy T*S    EENTRO =        -0.00018782
  eigenvalues    EBANDS =     -4699.36544331
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.43973806 eV

  energy without entropy =    -1017.43955024  energy(sigma->0) =    -1017.43964415
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2957
    SETDIJ:  cpu time      3.7036: real time      3.7054
     EDDAV:  cpu time     27.2935: real time     27.3124
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3579: real time     31.3928

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.9579300E+00  (-0.1161958E+01)
 number of electron     762.0000040 magnetization      -0.0000000
 augmentation part      -16.4313495 magnetization       0.2657409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10881.17070984
  -exchange      EXHF   =      2069.20265546
  -V(xc)+E(xc)   XCENC  =      1528.95893520
  PAW double counting   =     61332.83338952   -60723.70536147
  entropy T*S    EENTRO =        -0.00593066
  eigenvalues    EBANDS =     -4699.76451736
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.39766809 eV

  energy without entropy =    -1018.39173743  energy(sigma->0) =    -1018.39470276
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2963
    SETDIJ:  cpu time      3.7017: real time      3.7031
     EDDAV:  cpu time     27.3996: real time     27.4194
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4621: real time     31.4987

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.1988748E+01  (-0.1352467E+01)
 number of electron     762.0000040 magnetization      -0.0000000
 augmentation part      -16.2968025 magnetization       0.2011945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10881.84569803
  -exchange      EXHF   =      2070.12221071
  -V(xc)+E(xc)   XCENC  =      1529.37005191
  PAW double counting   =     61333.42190504   -60724.57555392
  entropy T*S    EENTRO =        -0.00091351
  eigenvalues    EBANDS =     -4698.15479376
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.40892049 eV

  energy without entropy =    -1016.40800698  energy(sigma->0) =    -1016.40846374
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2963
    SETDIJ:  cpu time      3.6983: real time      3.7002
     EDDAV:  cpu time     27.3997: real time     27.4181
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4580: real time     31.4949

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.3063805E+01  (-0.2884056E+01)
 number of electron     762.0000040 magnetization       0.0000001
 augmentation part      -16.3161282 magnetization       0.2261725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.46112331
  -exchange      EXHF   =      2068.17531187
  -V(xc)+E(xc)   XCENC  =      1528.86597717
  PAW double counting   =     61334.13430161   -60725.41211470
  entropy T*S    EENTRO =        -0.00169494
  eigenvalues    EBANDS =     -4701.02725419
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.47272542 eV

  energy without entropy =    -1019.47103048  energy(sigma->0) =    -1019.47187795
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2961
    SETDIJ:  cpu time      3.6905: real time      3.6919
     EDDAV:  cpu time     27.1352: real time     27.1557
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2011: real time     31.2237

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.1975565E+01  (-0.9847804E+00)
 number of electron     762.0000040 magnetization       0.0000000
 augmentation part      -16.5074336 magnetization       0.2336679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.70297071
  -exchange      EXHF   =      2068.33831830
  -V(xc)+E(xc)   XCENC  =      1528.88268146
  PAW double counting   =     61331.75626876   -60723.02783974
  entropy T*S    EENTRO =        -0.00002093
  eigenvalues    EBANDS =     -4698.99746884
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49716064 eV

  energy without entropy =    -1017.49713971  energy(sigma->0) =    -1017.49715018
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2963
    SETDIJ:  cpu time      3.7302: real time      3.7320
     EDDAV:  cpu time     27.3389: real time     27.3573
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4456: real time     31.4663

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.6259027E+00  (-0.7457213E+00)
 number of electron     762.0000040 magnetization      -0.0000000
 augmentation part      -16.4662792 magnetization       0.2769303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10880.96784610
  -exchange      EXHF   =      2069.16034397
  -V(xc)+E(xc)   XCENC  =      1528.99213538
  PAW double counting   =     61331.20945184   -60721.95327009
  entropy T*S    EENTRO =        -0.01130218
  eigenvalues    EBANDS =     -4699.80644719
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.12306330 eV

  energy without entropy =    -1018.11176112  energy(sigma->0) =    -1018.11741221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2949
    SETDIJ:  cpu time      3.7231: real time      3.7249
     EDDAV:  cpu time     27.2005: real time     27.2187
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2839: real time     31.3203

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.1469534E+01  (-0.1235734E+01)
 number of electron     762.0000040 magnetization       0.0000000
 augmentation part      -16.3426058 magnetization       0.2130192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10881.03258313
  -exchange      EXHF   =      2069.77021309
  -V(xc)+E(xc)   XCENC  =      1529.31942081
  PAW double counting   =     61331.63235889   -60722.62316223
  entropy T*S    EENTRO =        -0.00689722
  eigenvalues    EBANDS =     -4698.96675051
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.65352923 eV

  energy without entropy =    -1016.64663201  energy(sigma->0) =    -1016.65008062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2945: real time      0.2950
    SETDIJ:  cpu time      3.6989: real time      3.7002
     EDDAV:  cpu time     27.4263: real time     27.4451
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0780: real time      0.0781
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5001: real time     31.5207

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.2061171E+01  (-0.1184480E+01)
 number of electron     762.0000040 magnetization       0.0000000
 augmentation part      -16.5034046 magnetization       0.2554238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10878.30135033
  -exchange      EXHF   =      2067.52756646
  -V(xc)+E(xc)   XCENC  =      1528.82183681
  PAW double counting   =     61330.41539574   -60721.42304791
  entropy T*S    EENTRO =        -0.00009994
  eigenvalues    EBANDS =     -4701.00887213
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.71470024 eV

  energy without entropy =    -1018.71460030  energy(sigma->0) =    -1018.71465027
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2871: real time      0.3024
    SETDIJ:  cpu time      3.6911: real time      3.6929
     EDDAV:  cpu time     26.9498: real time     26.9694
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0929: real time      0.0929
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0234: real time     31.0600

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1179413E+01  (-0.6230141E+00)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -16.5631754 magnetization       0.2531276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.44636288
  -exchange      EXHF   =      2069.13134467
  -V(xc)+E(xc)   XCENC  =      1528.96332888
  PAW double counting   =     61330.64509941   -60721.37247361
  entropy T*S    EENTRO =        -0.00004482
  eigenvalues    EBANDS =     -4700.71005034
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.53528762 eV

  energy without entropy =    -1017.53524280  energy(sigma->0) =    -1017.53526521
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2826: real time      0.2992
    SETDIJ:  cpu time      3.7036: real time      3.7057
     EDDAV:  cpu time     27.3317: real time     27.3487
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.3982: real time     31.4337

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.5874136E+00  (-0.2841150E+00)
 number of electron     762.0000040 magnetization      -0.0000001
 augmentation part      -16.4932810 magnetization       0.2820112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.96986206
  -exchange      EXHF   =      2069.15088178
  -V(xc)+E(xc)   XCENC  =      1529.01842694
  PAW double counting   =     61328.82182097   -60719.21568952
  entropy T*S    EENTRO =        -0.00000008
  eigenvalues    EBANDS =     -4701.18215029
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.12270120 eV

  energy without entropy =    -1018.12270113  energy(sigma->0) =    -1018.12270116
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2957
    SETDIJ:  cpu time      3.7019: real time      3.7034
     EDDAV:  cpu time     27.0582: real time     27.0768
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1357: real time     31.1564

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.1341025E+01  (-0.1055064E+01)
 number of electron     762.0000040 magnetization      -0.0000000
 augmentation part      -16.3338736 magnetization       0.2285208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.58738005
  -exchange      EXHF   =      2069.99140917
  -V(xc)+E(xc)   XCENC  =      1529.32111922
  PAW double counting   =     61328.74683424   -60719.51512356
  entropy T*S    EENTRO =        -0.00046929
  eigenvalues    EBANDS =     -4700.99193673
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.78167594 eV

  energy without entropy =    -1016.78120665  energy(sigma->0) =    -1016.78144130
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2957
    SETDIJ:  cpu time      3.6896: real time      3.6910
     EDDAV:  cpu time     27.4228: real time     27.4415
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0789: real time      0.0789
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4745: real time     31.5094

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.2445376E+01  (-0.2208311E+01)
 number of electron     762.0000040 magnetization       0.0000000
 augmentation part      -16.3759888 magnetization       0.2366044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10877.83586890
  -exchange      EXHF   =      2068.18127197
  -V(xc)+E(xc)   XCENC  =      1528.79380176
  PAW double counting   =     61329.37686727   -60720.35023718
  entropy T*S    EENTRO =        -0.00411932
  eigenvalues    EBANDS =     -4702.64263875
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.22705208 eV

  energy without entropy =    -1019.22293276  energy(sigma->0) =    -1019.22499242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2954
    SETDIJ:  cpu time      3.6983: real time      3.7003
     EDDAV:  cpu time     27.1295: real time     27.1492
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2030: real time     31.2248

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.1689948E+01  (-0.9512762E+00)
 number of electron     762.0000040 magnetization       0.0000000
 augmentation part      -16.5275426 magnetization       0.2297632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.14100152
  -exchange      EXHF   =      2068.58405428
  -V(xc)+E(xc)   XCENC  =      1528.88481980
  PAW double counting   =     61328.59880656   -60719.56785684
  entropy T*S    EENTRO =        -0.00004888
  eigenvalues    EBANDS =     -4700.14974831
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.53710384 eV

  energy without entropy =    -1017.53705496  energy(sigma->0) =    -1017.53707940
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2953
    SETDIJ:  cpu time      3.6931: real time      3.6950
     EDDAV:  cpu time     27.3075: real time     27.3271
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0773: real time      0.0778
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.3588: real time     31.3978

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.6460249E+00  (-0.5656005E+00)
 number of electron     762.0000040 magnetization      -0.0000001
 augmentation part      -16.4599061 magnetization       0.2761169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10880.97222527
  -exchange      EXHF   =      2069.33053897
  -V(xc)+E(xc)   XCENC  =      1529.00188815
  PAW double counting   =     61329.05316880   -60719.61292246
  entropy T*S    EENTRO =        -0.00032688
  eigenvalues    EBANDS =     -4700.23712113
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.18312876 eV

  energy without entropy =    -1018.18280188  energy(sigma->0) =    -1018.18296532
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2960
    SETDIJ:  cpu time      3.7043: real time      3.7062
     EDDAV:  cpu time     27.0996: real time     27.1185
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1665: real time     31.2019

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.2008404E+01  (-0.1241083E+01)
 number of electron     762.0000040 magnetization      -0.0000000
 augmentation part      -16.2902757 magnetization       0.2254220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10881.31426750
  -exchange      EXHF   =      2070.45043499
  -V(xc)+E(xc)   XCENC  =      1529.42168090
  PAW double counting   =     61332.15478458   -60723.13196919
  entropy T*S    EENTRO =        -0.00098918
  eigenvalues    EBANDS =     -4699.00827047
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.17472482 eV

  energy without entropy =    -1016.17373564  energy(sigma->0) =    -1016.17423023
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2960
    SETDIJ:  cpu time      3.7019: real time      3.7038
     EDDAV:  cpu time     27.3778: real time     27.3973
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     31.3600: real time     31.3984

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3831178E+01  (-0.3860315E+01)
 number of electron     762.0000040 magnetization      -0.0000000
 augmentation part      -16.2902757 magnetization       0.2254220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54938.85908693
  -Hartree energ DENC   =    -10879.03822050
  -exchange      EXHF   =      2068.34097003
  -V(xc)+E(xc)   XCENC  =      1528.84410323
  PAW double counting   =     61334.48109069   -60725.72651861
  entropy T*S    EENTRO =        -0.00023850
  eigenvalues    EBANDS =     -4702.16096052
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.00590311 eV

  energy without entropy =    -1020.00566461  energy(sigma->0) =    -1020.00578386
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6396       2 -74.2704       3 -73.6503       4 -73.6974       5 -73.8523
       6 -73.8040       7 -73.5316       8 -73.5141       9 -73.8114      10 -73.7607
      11 -73.7196      12 -73.7468      13 -73.6284      14 -73.4708      15 -73.4210
      16 -73.8052      17 -71.6006      18 -73.5495      19 -73.6381      20 -73.5907
      21 -73.4902      22 -73.6178      23 -73.6375      24 -74.1456      25 -73.5750
      26 -73.2596      27 -73.5962      28 -67.4121      29 -73.7321      30 -73.5824
      31 -73.5038      32 -73.5955      33 -61.2624      34 -60.8706      35 -61.3849
      36 -61.3441      37 -61.4787      38 -61.5199      39 -61.3244      40 -61.2697
      41 -61.3247      42 -61.3484      43 -61.1071      44 -61.0372      45 -61.3186
      46 -61.5368      47 -61.1530      48 -61.3329      49 -61.3971      50 -61.3031
      51 -61.1408      52 -61.3138      53 -61.3668      54 -61.3034      55 -61.0034
      56 -61.2196      57 -61.4168      58 -61.3331      59 -61.2259      60 -60.9695
      61 -61.1516      62 -61.2270      63 -61.4305      64 -61.7650      65 -61.3382
      66 -61.3664      67 -61.3903      68 -61.3523      69 -61.2060      70 -61.2772
      71 -61.3718      72 -61.3157      73 -61.1333      74 -61.3808      75 -61.3489
      76 -61.3848      77 -60.6912      78 -61.2638      79 -61.3146      80 -61.2919
      81 -61.3765      82 -61.7195      83 -61.2509      84 -61.4826      85 -61.2570
      86 -61.3102      87 -61.3168      88 -61.0444      89 -61.2261      90 -61.1723
      91 -61.4596      92 -61.2819      93 -61.2220      94 -61.2176      95 -61.2856



 E-fermi :   7.6729     XC(G=0):  -9.3664     alpha+bet :-16.8580

 Fermi energy:         8.2468346095

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.7775      1.00000
      2     -30.6606      1.00000
      3     -30.5721      1.00000
      4     -30.5007      1.00000
      5     -30.4550      1.00000
      6     -30.4270      1.00000
      7     -30.4203      1.00000
      8     -30.3947      1.00000
      9     -30.3811      1.00000
     10     -30.3616      1.00000
     11     -30.3582      1.00000
     12     -30.3375      1.00000
     13     -30.3242      1.00000
     14     -30.3126      1.00000
     15     -30.3072      1.00000
     16     -30.3014      1.00000
     17     -30.2796      1.00000
     18     -30.2699      1.00000
     19     -30.2593      1.00000
     20     -30.2490      1.00000
     21     -30.2296      1.00000
     22     -30.2132      1.00000
     23     -30.2025      1.00000
     24     -30.1938      1.00000
     25     -30.1747      1.00000
     26     -30.1550      1.00000
     27     -30.1323      1.00000
     28     -30.1010      1.00000
     29     -30.0673      1.00000
     30     -29.9382      1.00000
     31     -29.0081      1.00000
     32     -26.5737      1.00000
     33     -16.2368      1.00000
     34     -16.1542      1.00000
     35     -16.1114      1.00000
     36     -15.8576      1.00000
     37     -15.8388      1.00000
     38     -15.7877      1.00000
     39     -15.7534      1.00000
     40     -15.7041      1.00000
     41     -15.5506      1.00000
     42     -15.5073      1.00000
     43     -15.4430      1.00000
     44     -15.4117      1.00000
     45     -15.3975      1.00000
     46     -15.3633      1.00000
     47     -15.3376      1.00000
     48     -15.3243      1.00000
     49     -15.3050      1.00000
     50     -15.2798      1.00000
     51     -15.2735      1.00000
     52     -15.2560      1.00000
     53     -15.2494      1.00000
     54     -15.2342      1.00000
     55     -15.2208      1.00000
     56     -15.1977      1.00000
     57     -15.1660      1.00000
     58     -15.1549      1.00000
     59     -15.1263      1.00000
     60     -15.1069      1.00000
     61     -15.0840      1.00000
     62     -15.0502      1.00000
     63     -15.0346      1.00000
     64     -15.0054      1.00000
     65     -14.9536      1.00000
     66     -14.9347      1.00000
     67     -14.8775      1.00000
     68     -14.8494      1.00000
     69     -14.6670      1.00000
     70     -14.5198      1.00000
     71     -14.4804      1.00000
     72     -14.4607      1.00000
     73     -14.4451      1.00000
     74     -14.4140      1.00000
     75     -14.4039      1.00000
     76     -14.3576      1.00000
     77     -14.3063      1.00000
     78     -14.2824      1.00000
     79     -14.2640      1.00000
     80     -14.1902      1.00000
     81     -13.9377      1.00000
     82     -13.3492      1.00000
     83     -13.2918      1.00000
     84     -13.2742      1.00000
     85     -13.2436      1.00000
     86     -13.2344      1.00000
     87     -13.1879      1.00000
     88     -13.1734      1.00000
     89     -13.0975      1.00000
     90     -12.9657      1.00000
     91     -12.9543      1.00000
     92     -12.9263      1.00000
     93     -12.8891      1.00000
     94     -12.7475      1.00000
     95     -12.5670      1.00000
     96     -12.2005      1.00000
     97     -12.1198      1.00000
     98     -12.1034      1.00000
     99     -12.0740      1.00000
    100     -12.0618      1.00000
    101     -12.0293      1.00000
    102     -12.0004      1.00000
    103     -11.9924      1.00000
    104     -11.9348      1.00000
    105     -11.9168      1.00000
    106     -11.8884      1.00000
    107     -11.8691      1.00000
    108     -11.8267      1.00000
    109     -11.7927      1.00000
    110     -11.7619      1.00000
    111     -11.7420      1.00000
    112     -11.7302      1.00000
    113     -11.7172      1.00000
    114     -11.7037      1.00000
    115     -11.7002      1.00000
    116     -11.6944      1.00000
    117     -11.6899      1.00000
    118     -11.6797      1.00000
    119     -11.6676      1.00000
    120     -11.6552      1.00000
    121     -11.6494      1.00000
    122     -11.6371      1.00000
    123     -11.6275      1.00000
    124     -11.6204      1.00000
    125     -11.5977      1.00000
    126     -11.5919      1.00000
    127     -11.5727      1.00000
    128     -11.5650      1.00000
    129     -11.5425      1.00000
    130     -11.5297      1.00000
    131     -11.5029      1.00000
    132     -11.4966      1.00000
    133     -11.4886      1.00000
    134     -11.4570      1.00000
    135     -11.3666      1.00000
    136     -11.3366      1.00000
    137     -11.2568      1.00000
    138     -11.2099      1.00000
    139     -11.1150      1.00000
    140     -10.7813      1.00000
    141     -10.6439      1.00000
    142     -10.5944      1.00000
    143     -10.5250      1.00000
    144     -10.1450      1.00000
    145     -10.1205      1.00000
    146     -10.0770      1.00000
    147     -10.0528      1.00000
    148     -10.0373      1.00000
    149      -9.9946      1.00000
    150      -9.9890      1.00000
    151      -9.9470      1.00000
    152      -9.9124      1.00000
    153      -9.8742      1.00000
    154      -9.8437      1.00000
    155      -9.7565      1.00000
    156      -9.6973      1.00000
    157      -9.6251      1.00000
    158      -9.6190      1.00000
    159      -9.5679      1.00000
    160      -9.5486      1.00000
    161      -9.5286      1.00000
    162      -9.5102      1.00000
    163      -9.4711      1.00000
    164      -9.4401      1.00000
    165      -9.4342      1.00000
    166      -9.3948      1.00000
    167      -9.3812      1.00000
    168      -9.3302      1.00000
    169      -9.2936      1.00000
    170      -9.2568      1.00000
    171      -9.2455      1.00000
    172      -9.2366      1.00000
    173      -9.2135      1.00000
    174      -9.1981      1.00000
    175      -9.1868      1.00000
    176      -9.1636      1.00000
    177      -9.1235      1.00000
    178      -9.1127      1.00000
    179      -9.0617      1.00000
    180      -9.0057      1.00000
    181      -8.8819      1.00000
    182      -8.6735      1.00000
    183      -8.6575      1.00000
    184      -8.5765      1.00000
    185      -8.5125      1.00000
    186      -8.1159      1.00000
    187      -8.0778      1.00000
    188      -8.0400      1.00000
    189      -7.4512      1.00000
    190      -7.3385      1.00000
    191      -7.2892      1.00000
    192       0.1955      1.00000
    193       0.2351      1.00000
    194       0.2377      1.00000
    195       0.2497      1.00000
    196       0.2605      1.00000
    197       0.2663      1.00000
    198       1.0750      1.00000
    199       1.1016      1.00000
    200       1.1040      1.00000
    201       1.1319      1.00000
    202       1.1407      1.00000
    203       1.1530      1.00000
    204       1.1641      1.00000
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    206       1.1984      1.00000
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    211       1.2650      1.00000
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    214       1.3095      1.00000
    215       1.3239      1.00000
    216       1.3331      1.00000
    217       1.3484      1.00000
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    240       1.7163      1.00000
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    242       1.7421      1.00000
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    248       1.8793      1.00000
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    333       3.7836      1.00000
    334       3.7983      1.00000
    335       3.8188      1.00000
    336       3.8258      1.00000
    337       3.8365      1.00000
    338       3.8475      1.00000
    339       3.8626      1.00000
    340       3.8826      1.00000
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    350       4.0255      1.00000
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    355       4.1859      1.00000
    356       4.2593      1.00000
    357       4.2943      1.00000
    358       4.3020      1.00000
    359       4.3656      1.00000
    360       4.3748      1.00000
    361       4.3875      1.00000
    362       4.4157      1.00000
    363       4.4259      1.00000
    364       4.4453      1.00000
    365       4.4589      1.00000
    366       4.4741      1.00000
    367       4.5110      1.00000
    368       4.5329      1.00000
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    379       4.8617      1.00000
    380       4.9521      1.00000
    381       8.1376      0.99900
    382       8.3563      0.00098
    383       8.3944      0.00002
    384       8.4140      0.00000
    385       8.4256      0.00000
    386       8.4576      0.00000
    387       8.4789      0.00000
    388       8.4795      0.00000
    389       8.5186      0.00000
    390       8.5473      0.00000
    391       8.5568      0.00000
    392       8.5611      0.00000
    393       8.5735      0.00000
    394       8.5921      0.00000
    395       8.5945      0.00000
    396       8.6097      0.00000
    397       8.6128      0.00000
    398       8.6215      0.00000
    399       8.6261      0.00000
    400       8.6320      0.00000
    401       8.6447      0.00000
    402       8.6519      0.00000
    403       8.6529      0.00000
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    419       8.7625      0.00000
    420       8.7764      0.00000
    421       8.7779      0.00000
    422       8.7820      0.00000
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    462       9.0280      0.00000
    463       9.0596      0.00000
    464       9.5394      0.00000
 Fermi energy:         7.6729167856

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.7572      1.00000
      2     -30.6443      1.00000
      3     -30.5936      1.00000
      4     -30.5082      1.00000
      5     -30.4542      1.00000
      6     -30.4319      1.00000
      7     -30.4209      1.00000
      8     -30.4029      1.00000
      9     -30.3905      1.00000
     10     -30.3626      1.00000
     11     -30.3562      1.00000
     12     -30.3373      1.00000
     13     -30.3276      1.00000
     14     -30.3146      1.00000
     15     -30.3055      1.00000
     16     -30.3038      1.00000
     17     -30.2808      1.00000
     18     -30.2777      1.00000
     19     -30.2528      1.00000
     20     -30.2455      1.00000
     21     -30.2261      1.00000
     22     -30.2082      1.00000
     23     -30.1973      1.00000
     24     -30.1956      1.00000
     25     -30.1730      1.00000
     26     -30.1527      1.00000
     27     -30.1313      1.00000
     28     -30.0987      1.00000
     29     -30.0655      1.00000
     30     -29.9394      1.00000
     31     -29.3096      1.00000
     32     -26.1859      1.00000
     33     -16.2399      1.00000
     34     -16.1559      1.00000
     35     -16.1132      1.00000
     36     -15.8579      1.00000
     37     -15.8413      1.00000
     38     -15.7909      1.00000
     39     -15.7543      1.00000
     40     -15.7101      1.00000
     41     -15.5555      1.00000
     42     -15.5092      1.00000
     43     -15.4456      1.00000
     44     -15.4142      1.00000
     45     -15.3993      1.00000
     46     -15.3649      1.00000
     47     -15.3395      1.00000
     48     -15.3272      1.00000
     49     -15.3065      1.00000
     50     -15.2815      1.00000
     51     -15.2753      1.00000
     52     -15.2578      1.00000
     53     -15.2524      1.00000
     54     -15.2373      1.00000
     55     -15.2236      1.00000
     56     -15.1992      1.00000
     57     -15.1673      1.00000
     58     -15.1554      1.00000
     59     -15.1280      1.00000
     60     -15.1059      1.00000
     61     -15.0873      1.00000
     62     -15.0518      1.00000
     63     -15.0344      1.00000
     64     -15.0099      1.00000
     65     -14.9535      1.00000
     66     -14.9353      1.00000
     67     -14.8793      1.00000
     68     -14.8493      1.00000
     69     -14.6771      1.00000
     70     -14.5233      1.00000
     71     -14.4832      1.00000
     72     -14.4633      1.00000
     73     -14.4470      1.00000
     74     -14.4168      1.00000
     75     -14.4078      1.00000
     76     -14.3609      1.00000
     77     -14.3105      1.00000
     78     -14.2825      1.00000
     79     -14.2659      1.00000
     80     -14.1902      1.00000
     81     -13.9609      1.00000
     82     -13.3562      1.00000
     83     -13.2955      1.00000
     84     -13.2781      1.00000
     85     -13.2472      1.00000
     86     -13.2381      1.00000
     87     -13.1896      1.00000
     88     -13.1758      1.00000
     89     -13.1015      1.00000
     90     -12.9690      1.00000
     91     -12.9597      1.00000
     92     -12.9278      1.00000
     93     -12.8926      1.00000
     94     -12.7501      1.00000
     95     -12.5666      1.00000
     96     -12.2036      1.00000
     97     -12.1188      1.00000
     98     -12.0993      1.00000
     99     -12.0709      1.00000
    100     -12.0571      1.00000
    101     -12.0294      1.00000
    102     -12.0050      1.00000
    103     -11.9936      1.00000
    104     -11.9372      1.00000
    105     -11.9225      1.00000
    106     -11.8915      1.00000
    107     -11.8690      1.00000
    108     -11.8263      1.00000
    109     -11.7916      1.00000
    110     -11.7661      1.00000
    111     -11.7438      1.00000
    112     -11.7337      1.00000
    113     -11.7177      1.00000
    114     -11.7058      1.00000
    115     -11.6981      1.00000
    116     -11.6941      1.00000
    117     -11.6895      1.00000
    118     -11.6799      1.00000
    119     -11.6672      1.00000
    120     -11.6563      1.00000
    121     -11.6462      1.00000
    122     -11.6383      1.00000
    123     -11.6272      1.00000
    124     -11.6202      1.00000
    125     -11.5989      1.00000
    126     -11.5937      1.00000
    127     -11.5738      1.00000
    128     -11.5677      1.00000
    129     -11.5463      1.00000
    130     -11.5278      1.00000
    131     -11.5052      1.00000
    132     -11.5026      1.00000
    133     -11.4923      1.00000
    134     -11.4683      1.00000
    135     -11.3704      1.00000
    136     -11.3383      1.00000
    137     -11.2813      1.00000
    138     -11.2418      1.00000
    139     -11.1670      1.00000
    140     -10.7780      1.00000
    141     -10.6532      1.00000
    142     -10.5781      1.00000
    143     -10.5696      1.00000
    144     -10.1463      1.00000
    145     -10.1220      1.00000
    146     -10.0816      1.00000
    147     -10.0589      1.00000
    148     -10.0395      1.00000
    149     -10.0013      1.00000
    150      -9.9962      1.00000
    151      -9.9492      1.00000
    152      -9.9200      1.00000
    153      -9.8683      1.00000
    154      -9.8485      1.00000
    155      -9.7625      1.00000
    156      -9.7039      1.00000
    157      -9.6294      1.00000
    158      -9.6212      1.00000
    159      -9.5690      1.00000
    160      -9.5524      1.00000
    161      -9.5362      1.00000
    162      -9.5142      1.00000
    163      -9.4808      1.00000
    164      -9.4462      1.00000
    165      -9.4393      1.00000
    166      -9.4074      1.00000
    167      -9.3904      1.00000
    168      -9.3368      1.00000
    169      -9.2955      1.00000
    170      -9.2642      1.00000
    171      -9.2517      1.00000
    172      -9.2388      1.00000
    173      -9.2198      1.00000
    174      -9.2127      1.00000
    175      -9.1909      1.00000
    176      -9.1751      1.00000
    177      -9.1445      1.00000
    178      -9.1244      1.00000
    179      -9.0743      1.00000
    180      -9.0150      1.00000
    181      -8.9229      1.00000
    182      -8.6831      1.00000
    183      -8.6535      1.00000
    184      -8.5876      1.00000
    185      -8.5301      1.00000
    186      -8.0666      1.00000
    187      -8.0226      1.00000
    188      -7.9927      1.00000
    189      -7.2996      1.00000
    190      -7.1799      1.00000
    191      -7.1137      1.00000
    192       0.1933      1.00000
    193       0.2333      1.00000
    194       0.2361      1.00000
    195       0.2488      1.00000
    196       0.2582      1.00000
    197       0.2646      1.00000
    198       1.0726      1.00000
    199       1.0991      1.00000
    200       1.1005      1.00000
    201       1.1295      1.00000
    202       1.1378      1.00000
    203       1.1520      1.00000
    204       1.1620      1.00000
    205       1.1721      1.00000
    206       1.1960      1.00000
    207       1.2065      1.00000
    208       1.2217      1.00000
    209       1.2328      1.00000
    210       1.2532      1.00000
    211       1.2628      1.00000
    212       1.2702      1.00000
    213       1.2892      1.00000
    214       1.3054      1.00000
    215       1.3211      1.00000
    216       1.3308      1.00000
    217       1.3467      1.00000
    218       1.3564      1.00000
    219       1.3658      1.00000
    220       1.3839      1.00000
    221       1.3995      1.00000
    222       1.4041      1.00000
    223       1.4245      1.00000
    224       1.5181      1.00000
    225       1.5212      1.00000
    226       1.5423      1.00000
    227       1.5636      1.00000
    228       1.5710      1.00000
    229       1.5902      1.00000
    230       1.5992      1.00000
    231       1.6086      1.00000
    232       1.6112      1.00000
    233       1.6303      1.00000
    234       1.6388      1.00000
    235       1.6534      1.00000
    236       1.6581      1.00000
    237       1.6794      1.00000
    238       1.6953      1.00000
    239       1.7007      1.00000
    240       1.7142      1.00000
    241       1.7380      1.00000
    242       1.7403      1.00000
    243       1.7652      1.00000
    244       1.7939      1.00000
    245       1.8043      1.00000
    246       1.8484      1.00000
    247       1.8553      1.00000
    248       1.8786      1.00000
    249       1.8911      1.00000
    250       1.9184      1.00000
    251       1.9314      1.00000
    252       1.9579      1.00000
    253       1.9884      1.00000
    254       1.9950      1.00000
    255       2.0110      1.00000
    256       2.0267      1.00000
    257       2.0826      1.00000
    258       2.1192      1.00000
    259       2.1288      1.00000
    260       2.1564      1.00000
    261       2.1589      1.00000
    262       2.2108      1.00000
    263       2.2285      1.00000
    264       2.2594      1.00000
    265       2.2824      1.00000
    266       2.4348      1.00000
    267       2.4452      1.00000
    268       2.4737      1.00000
    269       2.4914      1.00000
    270       2.5058      1.00000
    271       2.5201      1.00000
    272       2.5365      1.00000
    273       2.5451      1.00000
    274       2.5940      1.00000
    275       2.6509      1.00000
    276       2.6895      1.00000
    277       2.7302      1.00000
    278       2.8255      1.00000
    279       2.8507      1.00000
    280       2.9060      1.00000
    281       2.9272      1.00000
    282       2.9561      1.00000
    283       2.9702      1.00000
    284       2.9773      1.00000
    285       2.9863      1.00000
    286       3.0137      1.00000
    287       3.0419      1.00000
    288       3.0540      1.00000
    289       3.0597      1.00000
    290       3.0724      1.00000
    291       3.0982      1.00000
    292       3.1117      1.00000
    293       3.1244      1.00000
    294       3.1368      1.00000
    295       3.1737      1.00000
    296       3.1904      1.00000
    297       3.1976      1.00000
    298       3.2214      1.00000
    299       3.2331      1.00000
    300       3.2441      1.00000
    301       3.2584      1.00000
    302       3.2746      1.00000
    303       3.2816      1.00000
    304       3.3069      1.00000
    305       3.3162      1.00000
    306       3.3367      1.00000
    307       3.3433      1.00000
    308       3.3590      1.00000
    309       3.3663      1.00000
    310       3.3788      1.00000
    311       3.3826      1.00000
    312       3.3944      1.00000
    313       3.4120      1.00000
    314       3.4266      1.00000
    315       3.4353      1.00000
    316       3.4512      1.00000
    317       3.4613      1.00000
    318       3.4822      1.00000
    319       3.5297      1.00000
    320       3.5371      1.00000
    321       3.5703      1.00000
    322       3.5791      1.00000
    323       3.5960      1.00000
    324       3.6165      1.00000
    325       3.6296      1.00000
    326       3.6500      1.00000
    327       3.6647      1.00000
    328       3.6797      1.00000
    329       3.7048      1.00000
    330       3.7204      1.00000
    331       3.7454      1.00000
    332       3.7614      1.00000
    333       3.7808      1.00000
    334       3.7968      1.00000
    335       3.8162      1.00000
    336       3.8229      1.00000
    337       3.8381      1.00000
    338       3.8471      1.00000
    339       3.8629      1.00000
    340       3.8814      1.00000
    341       3.8859      1.00000
    342       3.8890      1.00000
    343       3.9128      1.00000
    344       3.9209      1.00000
    345       3.9261      1.00000
    346       3.9436      1.00000
    347       3.9486      1.00000
    348       3.9789      1.00000
    349       3.9867      1.00000
    350       4.0285      1.00000
    351       4.0596      1.00000
    352       4.0742      1.00000
    353       4.1142      1.00000
    354       4.1407      1.00000
    355       4.1872      1.00000
    356       4.2546      1.00000
    357       4.2943      1.00000
    358       4.3000      1.00000
    359       4.3647      1.00000
    360       4.3739      1.00000
    361       4.3873      1.00000
    362       4.4131      1.00000
    363       4.4265      1.00000
    364       4.4436      1.00000
    365       4.4596      1.00000
    366       4.4784      1.00000
    367       4.5111      1.00000
    368       4.5339      1.00000
    369       4.6157      1.00000
    370       4.6497      1.00000
    371       4.6599      1.00000
    372       4.6906      1.00000
    373       4.7099      1.00000
    374       4.7348      1.00000
    375       4.7417      1.00000
    376       4.7839      1.00000
    377       4.8317      1.00000
    378       4.8526      1.00000
    379       4.8687      1.00000
    380       4.9688      1.00000
    381       7.4436      1.00000
    382       8.3211      0.00000
    383       8.3943      0.00000
    384       8.4147      0.00000
    385       8.4212      0.00000
    386       8.4414      0.00000
    387       8.4770      0.00000
    388       8.4992      0.00000
    389       8.5100      0.00000
    390       8.5171      0.00000
    391       8.5349      0.00000
    392       8.5469      0.00000
    393       8.5585      0.00000
    394       8.5856      0.00000
    395       8.5938      0.00000
    396       8.6028      0.00000
    397       8.6184      0.00000
    398       8.6239      0.00000
    399       8.6367      0.00000
    400       8.6411      0.00000
    401       8.6468      0.00000
    402       8.6535      0.00000
    403       8.6594      0.00000
    404       8.6689      0.00000
    405       8.6747      0.00000
    406       8.6765      0.00000
    407       8.6788      0.00000
    408       8.6903      0.00000
    409       8.6955      0.00000
    410       8.7025      0.00000
    411       8.7098      0.00000
    412       8.7161      0.00000
    413       8.7269      0.00000
    414       8.7275      0.00000
    415       8.7333      0.00000
    416       8.7406      0.00000
    417       8.7441      0.00000
    418       8.7532      0.00000
    419       8.7653      0.00000
    420       8.7713      0.00000
    421       8.7734      0.00000
    422       8.7798      0.00000
    423       8.7822      0.00000
    424       8.7853      0.00000
    425       8.7919      0.00000
    426       8.7978      0.00000
    427       8.8108      0.00000
    428       8.8129      0.00000
    429       8.8147      0.00000
    430       8.8249      0.00000
    431       8.8267      0.00000
    432       8.8343      0.00000
    433       8.8355      0.00000
    434       8.8418      0.00000
    435       8.8470      0.00000
    436       8.8496      0.00000
    437       8.8636      0.00000
    438       8.8729      0.00000
    439       8.8751      0.00000
    440       8.8864      0.00000
    441       8.8905      0.00000
    442       8.8915      0.00000
    443       8.8998      0.00000
    444       8.9082      0.00000
    445       8.9117      0.00000
    446       8.9176      0.00000
    447       8.9253      0.00000
    448       8.9310      0.00000
    449       8.9358      0.00000
    450       8.9457      0.00000
    451       8.9478      0.00000
    452       8.9570      0.00000
    453       8.9639      0.00000
    454       8.9782      0.00000
    455       8.9821      0.00000
    456       8.9854      0.00000
    457       8.9898      0.00000
    458       9.0001      0.00000
    459       9.0093      0.00000
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    464       9.0815      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.754 -16.330   0.019   0.021   0.018  -0.011  -0.014  -0.012
-16.330   8.075  -0.010  -0.010  -0.009   0.007   0.008   0.007
  0.019  -0.010  10.591  -0.003   0.000  -5.315   0.004   0.000
  0.021  -0.010  -0.003  10.588   0.007   0.004  -5.313  -0.006
  0.018  -0.009   0.000   0.007  10.589   0.000  -0.006  -5.314
 -0.011   0.007  -5.315   0.004   0.000  14.044  -0.004  -0.000
 -0.014   0.008   0.004  -5.313  -0.006  -0.004  14.043   0.005
 -0.012   0.007   0.000  -0.006  -5.314  -0.000   0.005  14.043
  0.000  -0.000   0.005   0.000   0.006  -0.003  -0.000  -0.002
 -0.002   0.001   0.006   0.006   0.000  -0.003  -0.002  -0.000
 -0.000   0.000  -0.003   0.007  -0.003   0.001  -0.004   0.002
  0.004  -0.002   0.000   0.005   0.006  -0.000  -0.003  -0.003
 -0.001   0.000  -0.005  -0.000   0.005   0.002  -0.000  -0.003
 -0.000   0.000  -0.010  -0.000  -0.011   0.006   0.000   0.005
  0.005  -0.001  -0.012  -0.011  -0.000   0.006   0.005   0.000
  0.001  -0.000   0.006  -0.014   0.006  -0.003   0.008  -0.003
 -0.008   0.003  -0.000  -0.010  -0.012   0.000   0.006   0.007
  0.001  -0.001   0.010   0.000  -0.010  -0.005   0.000   0.006
  0.001  -0.001   0.012  -0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001  -0.000  -0.000  -0.002   0.002   0.000   0.000
  0.000  -0.001   0.009  -0.002   0.000  -0.002  -0.000  -0.000
 -0.002   0.001   0.002  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.009  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.002   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
  0.001  -0.001   0.012  -0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001  -0.000  -0.000  -0.002   0.002   0.000   0.000
  0.000  -0.000   0.009  -0.002   0.000  -0.002   0.000  -0.000
 -0.002   0.001   0.002  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.008  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.002   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.749 -16.326   0.019   0.021   0.018  -0.011  -0.014  -0.012
-16.326   8.072  -0.010  -0.010  -0.008   0.007   0.008   0.007
  0.019  -0.010  10.587  -0.002  -0.000  -5.312   0.004   0.000
  0.021  -0.010  -0.002  10.586   0.006   0.004  -5.311  -0.005
  0.018  -0.008  -0.000   0.006  10.585   0.000  -0.005  -5.312
 -0.011   0.007  -5.312   0.004   0.000  14.042  -0.004  -0.000
 -0.014   0.008   0.004  -5.311  -0.005  -0.004  14.041   0.005
 -0.012   0.007   0.000  -0.005  -5.312  -0.000   0.005  14.042
  0.000  -0.000   0.005   0.000   0.006  -0.003  -0.000  -0.002
 -0.002   0.000   0.006   0.006   0.000  -0.003  -0.002  -0.000
 -0.000   0.000  -0.003   0.007  -0.003   0.001  -0.004   0.002
  0.004  -0.001   0.000   0.005   0.006  -0.000  -0.003  -0.003
 -0.000   0.000  -0.005  -0.000   0.005   0.002  -0.000  -0.003
  0.000   0.000  -0.010  -0.000  -0.011   0.006   0.000   0.005
  0.004  -0.001  -0.012  -0.011  -0.000   0.006   0.005   0.000
  0.001  -0.000   0.006  -0.014   0.006  -0.003   0.008  -0.003
 -0.007   0.003  -0.000  -0.010  -0.012   0.000   0.006   0.007
  0.001  -0.000   0.010   0.000  -0.010  -0.005   0.000   0.006
  0.001  -0.001   0.012  -0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001  -0.000  -0.001  -0.002   0.002   0.000   0.001
  0.000  -0.001   0.009  -0.002   0.000  -0.003   0.000  -0.000
 -0.002   0.001   0.002  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.009  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.002   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
  0.001  -0.001   0.012  -0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001  -0.000  -0.001  -0.002   0.001   0.000   0.001
  0.000  -0.001   0.009  -0.002   0.000  -0.002   0.000  -0.000
 -0.002   0.001   0.002  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.008  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.002   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.307   0.002   0.002   0.002   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.000
 -0.307   0.953   0.016   0.019   0.017  -0.005  -0.006  -0.006   0.004  -0.022  -0.005   0.051  -0.005   0.002  -0.003  -0.001
  0.002   0.016   2.060  -0.001   0.000  -0.083   0.001  -0.000   0.012   0.013  -0.001  -0.006  -0.004   0.000  -0.000   0.000
  0.002   0.019  -0.001   2.060   0.001   0.001  -0.082  -0.001  -0.005   0.011  -0.002   0.008  -0.001  -0.000  -0.000  -0.001
  0.002   0.017   0.000   0.001   2.060  -0.000  -0.001  -0.083   0.008  -0.005  -0.003   0.013   0.001  -0.000  -0.000  -0.000
  0.000  -0.005  -0.083   0.001  -0.000   0.019  -0.000   0.000  -0.007  -0.007  -0.000   0.004   0.000  -0.001  -0.001  -0.000
  0.000  -0.006   0.001  -0.082  -0.001  -0.000   0.018   0.001   0.003  -0.005   0.002  -0.005   0.000   0.001  -0.001   0.000
  0.000  -0.006  -0.000  -0.001  -0.083   0.000   0.001   0.019  -0.004   0.003   0.001  -0.007   0.000  -0.001   0.001   0.000
 -0.000   0.004   0.012  -0.005   0.008  -0.007   0.003  -0.004   0.787   0.054   0.004  -0.013  -0.023   0.156   0.012   0.001
  0.001  -0.022   0.013   0.011  -0.005  -0.007  -0.005   0.003   0.054   0.783   0.008   0.008   0.007   0.012   0.155   0.001
  0.000  -0.005  -0.001  -0.002  -0.003  -0.000   0.002   0.001   0.004   0.008   0.273  -0.012   0.001   0.001   0.001   0.049
 -0.000   0.051  -0.006   0.008   0.013   0.004  -0.005  -0.007  -0.013   0.008  -0.012   0.780   0.002  -0.002   0.002  -0.002
 -0.000  -0.005  -0.004  -0.001   0.001   0.000   0.000   0.000  -0.023   0.007   0.001   0.002   0.275  -0.005   0.002   0.000
 -0.000   0.002   0.000  -0.000  -0.000  -0.001   0.001  -0.001   0.156   0.012   0.001  -0.002  -0.005   0.033   0.003   0.000
 -0.001  -0.003  -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.012   0.155   0.001   0.002   0.002   0.003   0.033   0.000
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001   0.049  -0.002   0.000   0.000   0.000   0.009
  0.001   0.010  -0.000  -0.000  -0.000   0.001  -0.001  -0.001  -0.002   0.002  -0.002   0.154   0.001  -0.000   0.001  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005   0.002   0.000   0.001   0.050  -0.001   0.000   0.000
  0.001   0.057   0.257   0.008  -0.028  -0.166   0.001   0.014   0.087   0.089  -0.010  -0.023   0.027   0.018   0.016  -0.002
 -0.001  -0.127   0.040   0.009  -0.013  -0.047  -0.009   0.006   0.244   0.196   0.042   0.132   0.067   0.049   0.042   0.008
 -0.003   0.056   0.189  -0.025   0.010  -0.126   0.001  -0.005   0.024   0.008   0.034  -0.011  -0.008   0.004   0.000   0.006
  0.003  -0.171   0.026  -0.329  -0.030  -0.012   0.211   0.031   0.104  -0.070   0.062  -0.105   0.002   0.022  -0.011   0.011
  0.003   0.042   0.007  -0.004   0.188  -0.005  -0.006  -0.125   0.039  -0.013   0.046   0.011  -0.001   0.007  -0.003   0.008
  0.002  -0.003   0.038   0.004  -0.002  -0.008   0.002  -0.002   0.058  -0.008  -0.001  -0.012   0.073   0.012  -0.002  -0.000
  0.000  -0.121  -0.023  -0.017  -0.252   0.017   0.018   0.168  -0.045   0.109   0.041  -0.097   0.064  -0.008   0.024   0.008
 -0.001  -0.067  -0.323  -0.005   0.035   0.188  -0.002  -0.016  -0.096  -0.102   0.011   0.024  -0.030  -0.019  -0.018   0.002
  0.000   0.137  -0.055  -0.011   0.018   0.052   0.010  -0.008  -0.271  -0.213  -0.046  -0.148  -0.074  -0.054  -0.046  -0.009
  0.004  -0.065  -0.239   0.029  -0.011   0.143  -0.002   0.006  -0.029  -0.009  -0.038   0.012   0.008  -0.005  -0.000  -0.006
 -0.004   0.193  -0.035   0.413   0.041   0.015  -0.240  -0.035  -0.114   0.081  -0.071   0.117  -0.003  -0.024   0.013  -0.012
 -0.003  -0.048  -0.008   0.003  -0.238   0.005   0.007   0.142  -0.046   0.014  -0.050  -0.014   0.002  -0.008   0.003  -0.009
 -0.002   0.003  -0.043  -0.003   0.002   0.010  -0.003   0.002  -0.064   0.007   0.001   0.014  -0.081  -0.013   0.002   0.000
 -0.001   0.137   0.028   0.023   0.318  -0.019  -0.020  -0.191   0.051  -0.119  -0.045   0.111  -0.071   0.009  -0.025  -0.009
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.001  -0.001  -0.001   0.000  -0.000  -0.000
 -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.001   0.001   0.001   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.001   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.001  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.001   0.001   0.001  -0.001   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.001   0.001   0.000  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.001  -0.001  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000  -0.000   0.001   0.001   0.001   0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.001  -0.000   0.000  -0.000
  0.000   0.001   0.000   0.000  -0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.001  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001  -0.000   0.000  -0.000   0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -32.79     11.56
 species Ce NT=   1 L=   0     0.990    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.775
 species Ce NT=   1 L=   3     0.982     0.985
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.033   5.848   0.965   0.802   9.649
    2        2.044   5.845   0.983   1.406  10.279
    3        2.035   5.849   0.979   0.822   9.685
    4        2.032   5.846   0.953   0.802   9.633
    5        2.030   5.844   0.929   0.784   9.587
    6        2.029   5.841   0.929   0.786   9.585
    7        2.033   5.847   0.953   0.786   9.618
    8        2.031   5.843   0.940   0.752   9.567
    9        2.036   5.828   1.007   0.850   9.720
   10        2.030   5.841   0.925   0.781   9.576
   11        2.032   5.845   0.943   0.778   9.598
   12        2.033   5.846   0.960   0.810   9.649
   13        2.034   5.847   0.969   0.800   9.650
   14        2.033   5.847   0.956   0.791   9.626
   15        2.034   5.844   0.958   0.795   9.632
   16        2.030   5.842   0.943   0.815   9.631
   17        2.058   5.797   0.930   0.921   9.706
   18        2.033   5.847   0.953   0.786   9.618
   19        2.032   5.849   0.956   0.782   9.619
   20        2.043   5.832   1.006   0.866   9.748
   21        2.044   5.829   1.040   0.853   9.766
   22        2.033   5.847   0.958   0.790   9.628
   23        2.033   5.848   0.962   0.794   9.637
   24        2.040   5.844   0.945   1.047   9.877
   25        2.034   5.848   0.970   0.804   9.656
   26        2.037   5.851   0.992   0.804   9.684
   27        2.032   5.845   0.963   0.784   9.624
   28        2.043   5.834   0.733   0.367   8.978
   29        2.034   5.848   0.968   0.807   9.657
   30        2.031   5.842   0.940   0.776   9.590
   31        2.034   5.849   0.971   0.793   9.648
   32        2.030   5.842   0.933   0.779   9.584
   33        1.577   3.496   0.000   0.000   5.073
   34        1.579   3.551   0.000   0.000   5.130
   35        1.578   3.510   0.000   0.000   5.088
   36        1.579   3.512   0.000   0.000   5.091
   37        1.581   3.528   0.000   0.000   5.109
   38        1.579   3.516   0.000   0.000   5.095
   39        1.578   3.487   0.000   0.000   5.065
   40        1.578   3.508   0.000   0.000   5.086
   41        1.581   3.562   0.000   0.000   5.142
   42        1.578   3.490   0.000   0.000   5.068
   43        1.575   3.502   0.000   0.000   5.077
   44        1.575   3.495   0.000   0.000   5.070
   45        1.580   3.548   0.000   0.000   5.128
   46        1.580   3.514   0.000   0.000   5.093
   47        1.580   3.535   0.000   0.000   5.116
   48        1.578   3.513   0.000   0.000   5.091
   49        1.579   3.510   0.000   0.000   5.089
   50        1.576   3.484   0.000   0.000   5.060
   51        1.577   3.501   0.000   0.000   5.079
   52        1.579   3.507   0.000   0.000   5.086
   53        1.578   3.505   0.000   0.000   5.082
   54        1.578   3.477   0.000   0.000   5.054
   55        1.577   3.499   0.000   0.000   5.076
   56        1.578   3.512   0.000   0.000   5.090
   57        1.578   3.493   0.000   0.000   5.072
   58        1.578   3.520   0.000   0.000   5.098
   59        1.575   3.469   0.000   0.000   5.044
   60        1.575   3.491   0.000   0.000   5.066
   61        1.577   3.501   0.000   0.000   5.078
   62        1.576   3.476   0.000   0.000   5.052
   63        1.579   3.505   0.000   0.000   5.084
   64        1.581   3.507   0.000   0.000   5.088
   65        1.579   3.492   0.000   0.000   5.071
   66        1.577   3.504   0.000   0.000   5.082
   67        1.577   3.504   0.000   0.000   5.081
   68        1.579   3.486   0.000   0.000   5.065
   69        1.576   3.501   0.000   0.000   5.077
   70        1.579   3.514   0.000   0.000   5.093
   71        1.574   3.488   0.000   0.000   5.062
   72        1.575   3.475   0.000   0.000   5.050
   73        1.578   3.501   0.000   0.000   5.078
   74        1.578   3.497   0.000   0.000   5.075
   75        1.579   3.509   0.000   0.000   5.089
   76        1.578   3.496   0.000   0.000   5.074
   77        1.577   3.503   0.000   0.000   5.080
   78        1.578   3.514   0.000   0.000   5.092
   79        1.578   3.510   0.000   0.000   5.088
   80        1.584   3.559   0.000   0.000   5.143
   81        1.579   3.514   0.000   0.000   5.093
   82        1.581   3.529   0.000   0.000   5.110
   83        1.574   3.468   0.000   0.000   5.042
   84        1.579   3.524   0.000   0.000   5.104
   85        1.577   3.507   0.000   0.000   5.084
   86        1.577   3.489   0.000   0.000   5.066
   87        1.577   3.471   0.000   0.000   5.049
   88        1.576   3.500   0.000   0.000   5.076
   89        1.581   3.549   0.000   0.000   5.130
   90        1.581   3.542   0.000   0.000   5.123
   91        1.583   3.577   0.000   0.000   5.160
   92        1.578   3.505   0.000   0.000   5.083
   93        1.579   3.505   0.000   0.000   5.084
   94        1.577   3.507   0.000   0.000   5.084
   95        1.578   3.509   0.000   0.000   5.086
--------------------------------------------------
tot        164.542 407.929  30.513  26.117 629.101



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.010   0.011
    2       -0.002  -0.000   0.005   0.556   0.558
    3       -0.000  -0.000   0.001   0.017   0.018
    4        0.000  -0.000   0.001   0.018   0.019
    5       -0.000  -0.000   0.001   0.008   0.008
    6       -0.000  -0.000   0.001   0.013   0.014
    7        0.000  -0.000   0.000   0.003   0.003
    8       -0.001  -0.001   0.000   0.012   0.011
    9       -0.001  -0.001  -0.009  -0.068  -0.079
   10        0.000  -0.000   0.001   0.005   0.006
   11        0.000  -0.000   0.000   0.004   0.004
   12       -0.000  -0.000   0.001   0.015   0.015
   13       -0.000  -0.000   0.001   0.007   0.008
   14        0.000  -0.000   0.000   0.004   0.005
   15        0.000   0.000   0.000   0.001   0.001
   16       -0.000  -0.000   0.001   0.036   0.037
   17       -0.001   0.002  -0.040  -0.481  -0.518
   18        0.000   0.000  -0.000   0.001   0.001
   19        0.000  -0.000   0.000   0.006   0.006
   20        0.000  -0.001  -0.016  -0.137  -0.154
   21       -0.001  -0.001  -0.010  -0.045  -0.056
   22        0.000   0.000   0.000   0.001   0.001
   23       -0.000  -0.000   0.000   0.005   0.005
   24       -0.000  -0.001   0.004   0.221   0.224
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.000   0.000  -0.000
   27       -0.000   0.000   0.000   0.001   0.001
   28       -0.002   0.002   0.004   0.025   0.028
   29       -0.000  -0.000   0.001   0.011   0.011
   30        0.000  -0.000   0.000   0.008   0.008
   31        0.000  -0.000  -0.000   0.002   0.002
   32        0.000  -0.000  -0.000   0.002   0.002
   33       -0.000  -0.002   0.000   0.000  -0.002
   34        0.000   0.003   0.000   0.000   0.003
   35        0.000   0.000   0.000   0.000   0.000
   36        0.000   0.001   0.000   0.000   0.001
   37        0.000  -0.000   0.000   0.000  -0.000
   38        0.000  -0.000   0.000   0.000  -0.000
   39       -0.000  -0.002   0.000   0.000  -0.002
   40        0.000  -0.000   0.000   0.000  -0.000
   41        0.000  -0.003   0.000   0.000  -0.003
   42       -0.000  -0.003   0.000   0.000  -0.004
   43        0.000  -0.000   0.000   0.000  -0.000
   44        0.000   0.002   0.000   0.000   0.002
   45       -0.000  -0.006   0.000   0.000  -0.006
   46       -0.000  -0.001   0.000   0.000  -0.001
   47        0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.001   0.000   0.000  -0.001
   49       -0.000  -0.002   0.000   0.000  -0.002
   50       -0.000  -0.003   0.000   0.000  -0.004
   51       -0.000  -0.001   0.000   0.000  -0.001
   52       -0.000  -0.001   0.000   0.000  -0.001
   53       -0.000  -0.002   0.000   0.000  -0.002
   54       -0.000  -0.004   0.000   0.000  -0.004
   55       -0.000  -0.000   0.000   0.000  -0.000
   56        0.000  -0.001   0.000   0.000  -0.001
   57       -0.000  -0.001   0.000   0.000  -0.001
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.007   0.000   0.000  -0.007
   60        0.000   0.004   0.000   0.000   0.005
   61       -0.000  -0.001   0.000   0.000  -0.001
   62       -0.000  -0.004   0.000   0.000  -0.004
   63       -0.000  -0.001   0.000   0.000  -0.001
   64       -0.000  -0.000   0.000   0.000  -0.001
   65       -0.000  -0.004   0.000   0.000  -0.004
   66       -0.000  -0.002   0.000   0.000  -0.002
   67       -0.000  -0.002   0.000   0.000  -0.002
   68       -0.000   0.001   0.000   0.000   0.001
   69       -0.000  -0.001   0.000   0.000  -0.001
   70       -0.000  -0.001   0.000   0.000  -0.001
   71        0.000   0.003   0.000   0.000   0.003
   72       -0.000   0.001   0.000   0.000   0.000
   73        0.000  -0.000   0.000   0.000  -0.000
   74       -0.000  -0.003   0.000   0.000  -0.003
   75       -0.000  -0.002   0.000   0.000  -0.002
   76       -0.000  -0.003   0.000   0.000  -0.003
   77        0.001   0.019   0.000   0.000   0.020
   78       -0.000  -0.001   0.000   0.000  -0.001
   79        0.000   0.011   0.000   0.000   0.011
   80        0.000   0.004   0.000   0.000   0.004
   81        0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.004   0.000   0.000   0.004
   83        0.000   0.003   0.000   0.000   0.003
   84       -0.000   0.001   0.000   0.000   0.001
   85       -0.000  -0.001   0.000   0.000  -0.001
   86       -0.000  -0.003   0.000   0.000  -0.003
   87       -0.000  -0.007   0.000   0.000  -0.008
   88       -0.000  -0.001   0.000   0.000  -0.001
   89       -0.000  -0.006   0.000   0.000  -0.007
   90       -0.000  -0.004   0.000   0.000  -0.004
   91       -0.000  -0.003   0.000   0.000  -0.003
   92       -0.000  -0.001   0.000   0.000  -0.002
   93       -0.000  -0.001   0.000   0.000  -0.001
   94       -0.000  -0.001   0.000   0.000  -0.001
   95        0.000  -0.000   0.000   0.000  -0.000
--------------------------------------------------
tot         -0.009  -0.048  -0.051   0.271   0.162

    CHARGE:  cpu time      0.0836: real time      0.0836
    FORLOC:  cpu time      0.0158: real time      0.0158
    FORHF :  cpu time     56.1119: real time     56.1422
    FORNL :  cpu time      0.6452: real time      0.6461
    STRESS:  cpu time      1.9566: real time      1.9577
    FORCOR:  cpu time      0.2772: real time      0.2773
    FORHAR:  cpu time      0.0243: real time      0.0243
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18319.98745-18321.89198-18297.38416   -27.12633  -110.49263    79.00314
  Hartree  3604.38563  3636.81477  3653.92962   -13.33846   -64.28938    38.20742
  E(xc)   -2770.66037 -2770.78302 -2770.84565    -0.03693    -0.13751     0.09763
  Local   -1511.88021 -1544.91021 -1585.66492    39.53135   177.87084  -118.77731
  n-local   715.54790   717.42941   718.85913     1.43282     0.59773    -0.41952
  augment  -572.87809  -571.69129  -572.45811    -0.61440    -0.68073     0.95295
  Kinetic 15525.02181 15522.87974 15518.28504    -1.57890    -2.47929     1.04443
  Fock     -975.59448  -975.35625  -973.60454     2.04746     2.25701    -2.05255
  -------------------------------------------------------------------------------------
  Total      54.12684    52.66327    51.28852     0.31661     2.64605    -1.94383
  in kB      70.17121    68.27380    66.49155     0.41046     3.43039    -2.52002
  external pressure =       68.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.919E+01 -.204E+02 -.292E+02   -.529E+01 0.248E+02 0.273E+02   0.526E+00 0.562E+00 0.649E+00   -.454E+01 -.558E+01 0.110E+01
   0.144E+02 -.167E+02 -.248E+02   -.160E+02 0.172E+02 0.236E+02   0.180E+00 -.309E+00 -.176E-01   0.153E+01 0.169E-01 0.113E+01
   0.257E+02 -.186E+02 0.440E+01   -.254E+02 0.227E+02 -.849E+01   -.408E+00 -.400E-01 -.343E+00   0.429E+00 -.467E+01 0.416E+01
   -.300E+02 0.586E+01 -.159E+02   0.252E+02 -.131E+01 0.158E+02   0.173E+00 -.413E+00 0.132E+00   0.449E+01 -.444E+01 0.291E+00
   -.127E+02 -.584E+02 -.624E+02   0.141E+02 0.583E+02 0.612E+02   -.284E+00 -.170E+00 -.138E+00   -.123E+01 0.274E+00 0.138E+01
   0.623E+02 0.319E+01 -.697E+02   -.578E+02 -.853E+01 0.686E+02   0.190E+00 0.497E+00 -.517E+00   -.443E+01 0.535E+01 0.149E+01
   0.351E+01 0.259E+02 -.661E+01   -.387E+01 -.263E+02 0.682E+01   0.368E+00 0.292E+00 -.341E+00   0.175E+00 -.233E+00 0.147E+00
   -.216E+02 -.438E+02 -.967E+01   0.220E+02 0.481E+02 0.516E+01   -.321E-01 0.910E+00 -.575E+00   -.334E+00 -.559E+01 0.531E+01
   0.136E+03 -.162E+03 -.132E+03   -.131E+03 0.162E+03 0.126E+03   -.526E+00 0.802E+00 0.124E+01   -.455E+01 -.512E+00 0.397E+01
   0.446E+02 0.298E+02 -.107E+02   -.447E+02 -.336E+02 0.754E+01   0.649E-03 -.179E+00 -.528E+00   0.217E+00 0.442E+01 0.377E+01
   0.590E+02 -.424E+02 0.239E+02   -.533E+02 0.481E+02 -.227E+02   -.567E+00 0.446E+00 0.325E+00   -.545E+01 -.637E+01 -.138E+01
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   0.309E+02 -.105E+02 -.136E+02   -.285E+02 0.242E+01 0.175E+02   0.657E+00 0.582E-01 -.924E+00   -.315E+01 0.791E+01 -.266E+01
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 -----------------------------------------------------------------------------------------------
   -.710E+01 0.115E+02 0.462E+01   0.252E-12 -.462E-12 0.267E-12   0.344E+01 -.407E+01 -.223E+01   0.361E+01 -.719E+01 -.125E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.40117      0.03020     -0.06708         0.063618     -0.481086      0.048366
      8.06878      2.71299     -0.07391         0.178450      0.168624     -0.106190
      8.08283      0.04338      2.60368         0.149553     -0.576936     -0.405335
      0.04084      0.06375     10.61517        -0.106371     -0.438740      0.377841
      2.71001      2.73704     -0.00235        -0.181758      0.017142      0.023399
      5.33784      5.36419      0.04718         0.294990      0.673789     -0.276851
      8.06186      8.10083     10.68719         0.293796     -0.236997     -0.090937
      2.69470     10.69167      2.66053         0.033358     -0.201774      0.042904
      5.42976      2.56037      2.56525        -0.004861      0.389337      0.256366
      8.08198      5.37953      2.66629         0.190491      0.383283     -0.092408
      5.40550     10.68931      5.31158        -0.559094     -0.104036      0.336312
      8.02141      2.66327      5.28776         0.002078      0.364571      0.172097
      8.07402      0.07032      7.94475        -0.119153     -0.634229      0.238861
     -0.01063      5.36402      0.00684         0.671880      1.290706      0.730777
      2.77823      8.08406      0.04410        -0.837203     -0.664468      0.485230
      0.07284      2.68294      2.61246        -0.299143      0.399897      0.176131
      2.45466      5.50884      2.94056         0.710809      0.922184     -1.521676
      5.41302      8.02738      2.66852        -0.515523     -0.017407      0.240277
     -0.01072      0.05929      5.30841         0.131745     -0.767083     -0.023246
      2.59720      2.59027      5.43538         0.324257      0.694575     -0.200722
      5.43521      5.51522      5.48208        -0.358508     -0.119970     -0.000089
      8.06470      8.08579      5.32387         0.165664     -0.240953      0.085811
      2.70585      0.07380      8.06816         0.117485     -0.784898     -0.086983
      5.37671      2.71807      7.98606        -0.259293     -0.007188      0.073425
      8.00363      5.38143      8.09275         0.316900      0.653046     -0.043220
     -0.08012      8.21661      2.64352         1.429963     -2.038400      0.139731
     -0.12823      5.39679      5.47766         0.877572      1.138699     -0.805398
      2.68434      8.19089      5.45590        -0.673517     -0.808226     -0.274576
     -0.02047      2.75610      8.00999        -0.077652      0.080912      0.313739
      2.63865      5.42345      8.08264         0.070537      0.641337     -0.163789
      5.38689      8.11777      8.07171        -0.165194     -0.249886      0.054719
      0.03189      8.11014      8.08198         0.151304     -0.346535     -0.368051
      9.32286      4.09337      4.12174         0.054690     -0.194233     -0.309328
      1.16949      6.83062      4.19387         0.523886     -0.668897     -0.055077
      1.25592      4.14648      6.72846         0.191387     -0.593948      0.245038
      6.73686      6.60529      3.98913         0.159087     -0.027347      0.013739
      9.37678      9.46942      3.92943        -0.144126      0.135008      0.523464
      1.37532      1.34299      3.94212        -0.053383      0.045289      0.203588
      6.68102      4.04442      6.65450         0.048859      0.127285      0.080531
      9.34980      6.75402      6.72222         0.128362      0.121563     -0.169363
      1.31249      9.53296      6.74182        -0.236323      0.171353      0.195870
      9.36525      4.03105      9.42695        -0.106809     -0.129349      0.096600
      1.36278      6.76869      9.53347        -0.035089     -0.022226     -0.540269
      1.44458      4.09017      1.42087        -0.102802     -0.915275     -0.481772
      4.04517      9.45143      3.93397         0.154327      0.540396      0.126340
      6.77395      1.18534      3.99970        -0.368664      0.367343     -0.406148
      4.03870      6.71462      6.96093         0.148909     -0.079852     -0.275161
      6.70897      9.39641      6.64630        -0.042466      0.160650     -0.096840
      9.37446      1.41343      6.54666         0.288100      0.033036      0.199986
      3.97427      4.05525      9.28044         0.021164      0.017725      0.227430
      6.70142      6.79764      9.36775         0.011662     -0.329310      0.081284
      9.45161      9.40316      9.32844         0.096651      0.050246     -0.081669
      1.38638      1.45666      9.31542        -0.009908     -0.235473      0.073602
      6.88167      4.13415      1.20650        -0.493988     -0.504597      0.515150
      9.46921      6.85139      1.24881        -1.094088     -0.497263      0.323509
      1.39133      9.31410      1.29568         0.116633      1.067325      0.237982
      4.01495      1.34713      6.76773        -0.063608      0.052047     -0.196554
      4.09966      9.43051      9.38929        -0.162012      0.105414     -0.180849
      6.72693      1.40798      9.29787         0.141722      0.018087      0.158873
      3.96109      6.67670      1.58559         0.749691      0.188531     -0.540896
      6.77013      9.45780      1.27157        -0.040048     -0.077290      0.215183
      9.37359      1.39919      1.15844         0.237365      0.064926      0.442575
      3.97821      1.29195      1.35715         0.371897      0.074831      0.092468
      6.71446      1.40128      1.26691        -0.172763      0.033845      0.232396
      9.52803      4.06755      1.40910        -0.421037     -0.025994     -0.030517
      9.41184      1.35981      3.88352         0.203341      0.393565      0.052672
      1.31033      1.33265      1.23771         0.250339      0.194472      0.357441
      4.18057      3.90688      1.28243        -0.056326      0.147156      0.711533
      6.72634      6.76611      1.28290        -0.180740     -0.130267      0.370528
      9.42582      9.51170      1.24394        -0.035545      0.016628      0.180530
      4.06476      1.42794      4.10149         0.076729      0.628820     -0.558464
      6.61833      3.83277      3.93760        -0.701425      0.744933     -0.147887
      9.33137      6.77717      3.97494        -0.215107     -0.096895      0.144490
      6.72454      1.32883      6.64758        -0.328526      0.267474     -0.170970
      9.30096      4.06364      6.82271         0.278874     -0.128053     -0.571336
      9.44295      1.33104      9.20179        -0.022165      0.234927      0.393346
      1.26838      6.70069      1.56640         0.226777      0.124064     -0.607366
      4.15188      9.37876      1.28327        -0.453563      0.004924      0.219314
      1.32317      4.00646      4.09317         0.068716     -0.350071      0.388579
      4.20973      6.89328      4.38719        -0.518334     -1.345492     -1.469320
      6.74302      9.27388      3.96117        -0.167706      0.442708      0.141753
      1.31983      1.40098      6.66552        -0.052814      0.139599      0.011569
      3.99034      4.03927      6.48234        -0.152637      0.045398     -0.288868
      6.72168      6.76559      6.70134        -0.110652     -0.104107     -0.084722
      9.36942      9.49004      6.63245         0.241644     -0.364276     -0.102474
      4.07854      1.38285      9.44136        -0.271571      0.121102     -0.220039
      6.64415      4.07850      9.31654        -0.012401     -0.066075      0.199819
      9.39925      6.67315      9.36638        -0.029211      0.294178     -0.131007
      1.32264      9.45225      3.98906        -0.056926      0.602762      0.000577
      1.31454      6.82310      6.79093        -0.214716     -0.417342      0.777649
      4.04387      9.43502      6.71776         0.545209      0.572245      0.277625
      1.28446      4.09483      9.40654         0.266265     -0.248346      0.019825
      4.04399      6.75024      9.55046         0.075379     -0.196376      0.081192
      6.78692      9.45967      9.32743        -0.239415      0.103660     -0.001151
      1.45174      9.44961      9.40153        -0.327949      0.195551     -0.232519
 -----------------------------------------------------------------------------------
    total drift:                                0.135062     -0.087699      0.162686


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1020.00590311 eV

  energy  without entropy=    -1020.00566461  energy(sigma->0) =    -1020.00578386

 d Force = 0.2272901E+00[ 0.847E-01, 0.370E+00]  d Energy = 0.6781539E+00-0.451E+00
 d Force = 0.2500814E+02[ 0.218E+02, 0.282E+02]  d Ewald  = 0.2498818E+02 0.200E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9838: real time      3.9856


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0271: real time      0.0650
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64590.94 KBytes
  max/ min on nodes  :       4803.19       3677.38

    ORTHCH:  cpu time      0.2134: real time      0.2135
     LOOP+:  cpu time   1319.9992: real time   1321.3397


--------------------------------------- Ionic step       22  -------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2688: real time      0.2692
    SETDIJ:  cpu time      3.7018: real time      3.7032
     EDDAV:  cpu time     27.1517: real time     27.1707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2031: real time     31.2239

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.1165128E+01  (-0.1733576E+01)
 number of electron     762.0000039 magnetization       0.0000000
 augmentation part      -16.4673338 magnetization       0.2269846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10873.68067434
  -exchange      EXHF   =      2068.46919564
  -V(xc)+E(xc)   XCENC  =      1528.88551290
  PAW double counting   =     61331.58085013   -60722.92607941
  entropy T*S    EENTRO =        -0.00009015
  eigenvalues    EBANDS =     -4698.25278163
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.33985268 eV

  energy without entropy =    -1017.33976253  energy(sigma->0) =    -1017.33980760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2950
    SETDIJ:  cpu time      3.7055: real time      3.7073
     EDDAV:  cpu time     27.4317: real time     27.4516
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4967: real time     31.5336

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.1099463E+01  (-0.1287753E+01)
 number of electron     762.0000038 magnetization      -0.0000001
 augmentation part      -16.4224118 magnetization       0.2579539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10875.43547179
  -exchange      EXHF   =      2069.16111555
  -V(xc)+E(xc)   XCENC  =      1528.91738197
  PAW double counting   =     61328.65275986   -60719.53338931
  entropy T*S    EENTRO =        -0.00542103
  eigenvalues    EBANDS =     -4698.78050470
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.43931528 eV

  energy without entropy =    -1018.43389425  energy(sigma->0) =    -1018.43660477
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2852: real time      0.2960
    SETDIJ:  cpu time      3.7290: real time      3.7309
     EDDAV:  cpu time     27.3116: real time     27.3293
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0784: real time      0.0789
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4066: real time     31.4375

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.2015905E+01  (-0.1326259E+01)
 number of electron     762.0000037 magnetization      -0.0000000
 augmentation part      -16.3054927 magnetization       0.1998863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10875.78608483
  -exchange      EXHF   =      2070.01586374
  -V(xc)+E(xc)   XCENC  =      1529.30838315
  PAW double counting   =     61325.04023552   -60716.21947457
  entropy T*S    EENTRO =        -0.00043376
  eigenvalues    EBANDS =     -4697.36611404
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.42341060 eV

  energy without entropy =    -1016.42297684  energy(sigma->0) =    -1016.42319372
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2958
    SETDIJ:  cpu time      3.7007: real time      3.7026
     EDDAV:  cpu time     27.4971: real time     27.5190
       DOS:  cpu time      0.0069: real time      0.0073
    CHARGE:  cpu time      0.0865: real time      0.0871
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time     31.5739: real time     31.6147

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.3129038E+01  (-0.3046563E+01)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.3030455 magnetization       0.2205127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10873.30111183
  -exchange      EXHF   =      2068.25549721
  -V(xc)+E(xc)   XCENC  =      1528.82823503
  PAW double counting   =     61324.02095565   -60715.31905761
  entropy T*S    EENTRO =        -0.00228010
  eigenvalues    EBANDS =     -4700.61890107
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.55244853 eV

  energy without entropy =    -1019.55016843  energy(sigma->0) =    -1019.55130848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2929: real time      0.3075
    SETDIJ:  cpu time      3.6913: real time      3.6936
     EDDAV:  cpu time     27.3732: real time     27.3916
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4364: real time     31.4718

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.2093543E+01  (-0.1057447E+01)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.4918076 magnetization       0.2193531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10873.61705147
  -exchange      EXHF   =      2068.37299415
  -V(xc)+E(xc)   XCENC  =      1528.85433858
  PAW double counting   =     61320.93789995   -60712.28072179
  entropy T*S    EENTRO =        -0.00005902
  eigenvalues    EBANDS =     -4698.31052015
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.45890556 eV

  energy without entropy =    -1017.45884654  energy(sigma->0) =    -1017.45887605
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2829: real time      0.2957
    SETDIJ:  cpu time      3.7010: real time      3.7028
     EDDAV:  cpu time     27.4197: real time     27.4392
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4830: real time     31.5172

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.7578895E+00  (-0.8342324E+00)
 number of electron     762.0000037 magnetization      -0.0000001
 augmentation part      -16.4530586 magnetization       0.2802103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10874.80258598
  -exchange      EXHF   =      2069.06330188
  -V(xc)+E(xc)   XCENC  =      1528.92380487
  PAW double counting   =     61320.62095803   -60711.44603341
  entropy T*S    EENTRO =        -0.01069189
  eigenvalues    EBANDS =     -4699.14976278
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.21679509 eV

  energy without entropy =    -1018.20610321  energy(sigma->0) =    -1018.21144915
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2959
    SETDIJ:  cpu time      3.6884: real time      3.6903
     EDDAV:  cpu time     27.1301: real time     27.1491
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0794: real time      0.0795
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1804: real time     31.2170

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.1742524E+01  (-0.1392171E+01)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.3249514 magnetization       0.2088082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10875.27369877
  -exchange      EXHF   =      2070.04805634
  -V(xc)+E(xc)   XCENC  =      1529.32691657
  PAW double counting   =     61321.00321989   -60712.13209611
  entropy T*S    EENTRO =        -0.02378519
  eigenvalues    EBANDS =     -4698.00709824
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.47427132 eV

  energy without entropy =    -1016.45048613  energy(sigma->0) =    -1016.46237873
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2955
    SETDIJ:  cpu time      3.6995: real time      3.7009
     EDDAV:  cpu time     27.6892: real time     27.7076
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7503: real time     31.7847

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.2257315E+01  (-0.9993258E+00)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.5025452 magnetization       0.2564585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10872.43651099
  -exchange      EXHF   =      2067.41098246
  -V(xc)+E(xc)   XCENC  =      1528.80274354
  PAW double counting   =     61319.17339028   -60710.29268704
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -4699.97371854
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.73158610 eV

  energy without entropy =    -1018.73158610  energy(sigma->0) =    -1018.73158610
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2962
    SETDIJ:  cpu time      3.6934: real time      3.6951
     EDDAV:  cpu time     27.0458: real time     27.0632
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0991: real time     31.1350

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.1251317E+01  (-0.7600531E+00)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.4877723 magnetization       0.2352414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10874.24291693
  -exchange      EXHF   =      2069.70563497
  -V(xc)+E(xc)   XCENC  =      1529.04184592
  PAW double counting   =     61319.75846406   -60710.61185059
  entropy T*S    EENTRO =        -0.00007219
  eigenvalues    EBANDS =     -4699.71558888
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.48026946 eV

  energy without entropy =    -1017.48019727  energy(sigma->0) =    -1017.48023336
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2939
    SETDIJ:  cpu time      3.6987: real time      3.7001
     EDDAV:  cpu time     27.4346: real time     27.4543
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4912: real time     31.5288

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.7642954E+00  (-0.4702540E+00)
 number of electron     762.0000036 magnetization      -0.0000001
 augmentation part      -16.4374823 magnetization       0.2653727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10874.58000809
  -exchange      EXHF   =      2069.08406885
  -V(xc)+E(xc)   XCENC  =      1528.97629166
  PAW double counting   =     61316.09711886   -60706.77882901
  entropy T*S    EENTRO =        -0.00000889
  eigenvalues    EBANDS =     -4699.62741239
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.24456483 eV

  energy without entropy =    -1018.24455594  energy(sigma->0) =    -1018.24456039
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2952
    SETDIJ:  cpu time      3.7204: real time      3.7223
     EDDAV:  cpu time     27.2040: real time     27.2240
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0783: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3003: real time     31.3222

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1431775E+01  (-0.1094148E+01)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part      -16.3384786 magnetization       0.2196117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10873.86947128
  -exchange      EXHF   =      2069.65253850
  -V(xc)+E(xc)   XCENC  =      1529.22775037
  PAW double counting   =     61315.95910509   -60706.99336206
  entropy T*S    EENTRO =        -0.00008337
  eigenvalues    EBANDS =     -4699.37348084
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.81278942 eV

  energy without entropy =    -1016.81270604  energy(sigma->0) =    -1016.81274773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2954
    SETDIJ:  cpu time      3.6961: real time      3.6981
     EDDAV:  cpu time     27.4129: real time     27.4327
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4669: real time     31.5054

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.2510165E+01  (-0.2241483E+01)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.3259351 magnetization       0.2313152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10872.46439278
  -exchange      EXHF   =      2068.42491708
  -V(xc)+E(xc)   XCENC  =      1528.79273413
  PAW double counting   =     61318.14345474   -60709.24498799
  entropy T*S    EENTRO =        -0.00006764
  eigenvalues    EBANDS =     -4701.55882575
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.32295403 eV

  energy without entropy =    -1019.32288639  energy(sigma->0) =    -1019.32292021
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2964
    SETDIJ:  cpu time      3.7624: real time      3.7644
     EDDAV:  cpu time     26.9928: real time     27.0102
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1315: real time     31.1510

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.2225263E+01  (-0.1404393E+01)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.4009042 magnetization       0.1966797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10874.25313568
  -exchange      EXHF   =      2069.36105218
  -V(xc)+E(xc)   XCENC  =      1529.05514819
  PAW double counting   =     61319.43241265   -60710.73128182
  entropy T*S    EENTRO =        -0.00049944
  eigenvalues    EBANDS =     -4698.54560079
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.09769054 eV

  energy without entropy =    -1017.09719109  energy(sigma->0) =    -1017.09744081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2964
    SETDIJ:  cpu time      3.6944: real time      3.6962
     EDDAV:  cpu time     27.3035: real time     27.3212
       DOS:  cpu time      0.0018: real time      0.0021
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.3576: real time     31.3950

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1709221E+01  (-0.1331790E+01)
 number of electron     762.0000036 magnetization      -0.0000001
 augmentation part      -16.3595821 magnetization       0.2456290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10875.23288125
  -exchange      EXHF   =      2068.90871366
  -V(xc)+E(xc)   XCENC  =      1528.89063223
  PAW double counting   =     61320.50679713   -60711.53006214
  entropy T*S    EENTRO =        -0.00089907
  eigenvalues    EBANDS =     -4698.93342659
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.80691185 eV

  energy without entropy =    -1018.80601278  energy(sigma->0) =    -1018.80646231
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2954
    SETDIJ:  cpu time      3.7164: real time      3.7178
     EDDAV:  cpu time     27.1477: real time     27.1677
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2237: real time     31.2610

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.2555458E+01  (-0.1370442E+01)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part      -16.2839182 magnetization       0.2029014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10875.74707258
  -exchange      EXHF   =      2070.10308219
  -V(xc)+E(xc)   XCENC  =      1529.30526498
  PAW double counting   =     61321.55881930   -60712.95349660
  entropy T*S    EENTRO =        -0.00023665
  eigenvalues    EBANDS =     -4697.10202905
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.25145421 eV

  energy without entropy =    -1016.25121757  energy(sigma->0) =    -1016.25133589
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2954
    SETDIJ:  cpu time      3.7007: real time      3.7020
     EDDAV:  cpu time     27.3649: real time     27.3837
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4257: real time     31.4627

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3590461E+01  (-0.3796583E+01)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.2570688 magnetization       0.2105778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10874.18994330
  -exchange      EXHF   =      2068.68330972
  -V(xc)+E(xc)   XCENC  =      1528.86813338
  PAW double counting   =     61323.36247473   -60714.82455139
  entropy T*S    EENTRO =        -0.01349876
  eigenvalues    EBANDS =     -4700.31205380
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.84191524 eV

  energy without entropy =    -1019.82841649  energy(sigma->0) =    -1019.83516586
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2976: real time      0.3025
    SETDIJ:  cpu time      3.6939: real time      3.6958
     EDDAV:  cpu time     27.4875: real time     27.5072
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0781: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5592: real time     31.5863

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.2303411E+01  (-0.1231740E+01)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part      -16.4617758 magnetization       0.2040555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10874.34152752
  -exchange      EXHF   =      2068.22309740
  -V(xc)+E(xc)   XCENC  =      1528.89267375
  PAW double counting   =     61319.57756279   -60711.12172179
  entropy T*S    EENTRO =        -0.00106382
  eigenvalues    EBANDS =     -4697.35173956
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.53850458 eV

  energy without entropy =    -1017.53744075  energy(sigma->0) =    -1017.53797267
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2951
    SETDIJ:  cpu time      3.7136: real time      3.7156
     EDDAV:  cpu time     27.3468: real time     27.3646
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.4352: real time     31.4552

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.5138970E+00  (-0.8195567E+00)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part      -16.4912160 magnetization       0.2658616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10875.20670770
  -exchange      EXHF   =      2068.97220972
  -V(xc)+E(xc)   XCENC  =      1528.94571298
  PAW double counting   =     61319.45393464   -60710.44958062
  entropy T*S    EENTRO =        -0.02109691
  eigenvalues    EBANDS =     -4698.33108783
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.05240155 eV

  energy without entropy =    -1018.03130464  energy(sigma->0) =    -1018.04185310
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2958
    SETDIJ:  cpu time      3.7007: real time      3.7025
     EDDAV:  cpu time     27.2007: real time     27.2206
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2600: real time     31.2992

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.9704386E+00  (-0.1319782E+01)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.3470536 magnetization       0.2156828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10875.64559153
  -exchange      EXHF   =      2069.72613397
  -V(xc)+E(xc)   XCENC  =      1529.28098397
  PAW double counting   =     61321.86288439   -60712.94371231
  entropy T*S    EENTRO =        -0.00556202
  eigenvalues    EBANDS =     -4697.94131365
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.08196300 eV

  energy without entropy =    -1017.07640098  energy(sigma->0) =    -1017.07918199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2829: real time      0.2960
    SETDIJ:  cpu time      3.6994: real time      3.7008
     EDDAV:  cpu time     27.6066: real time     27.6258
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.6681: real time     31.7018

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.1165448E+01  (-0.5057154E+00)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.5293367 magnetization       0.2467180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10872.29052788
  -exchange      EXHF   =      2067.56918022
  -V(xc)+E(xc)   XCENC  =      1528.85622880
  PAW double counting   =     61318.11163130   -60709.17689828
  entropy T*S    EENTRO =        -0.00000007
  eigenvalues    EBANDS =     -4699.90123920
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.24741092 eV

  energy without entropy =    -1018.24741085  energy(sigma->0) =    -1018.24741089
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2962
    SETDIJ:  cpu time      3.7018: real time      3.7036
     EDDAV:  cpu time     27.1972: real time     27.2154
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.2581: real time     31.2956

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.6186377E+00  (-0.5027827E+00)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.5017017 magnetization       0.2322280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10873.44986843
  -exchange      EXHF   =      2069.42737225
  -V(xc)+E(xc)   XCENC  =      1528.99450811
  PAW double counting   =     61317.15975000   -60707.91562366
  entropy T*S    EENTRO =        -0.00043855
  eigenvalues    EBANDS =     -4700.42868716
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.62877326 eV

  energy without entropy =    -1017.62833471  energy(sigma->0) =    -1017.62855398
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2954
    SETDIJ:  cpu time      3.7005: real time      3.7017
     EDDAV:  cpu time     27.2995: real time     27.3204
       DOS:  cpu time      0.0014: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3590: real time     31.3975

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.3218635E+00  (-0.1582190E+00)
 number of electron     762.0000036 magnetization      -0.0000001
 augmentation part      -16.5109231 magnetization       0.2471812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10873.58110807
  -exchange      EXHF   =      2068.93308236
  -V(xc)+E(xc)   XCENC  =      1528.95801670
  PAW double counting   =     61314.24005155   -60704.84446685
  entropy T*S    EENTRO =        -0.00329826
  eigenvalues    EBANDS =     -4700.23712839
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.95063678 eV

  energy without entropy =    -1017.94733852  energy(sigma->0) =    -1017.94898765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2954
    SETDIJ:  cpu time      3.6921: real time      3.6939
     EDDAV:  cpu time     27.1409: real time     27.1583
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.1947: real time     31.2284

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.4570817E+00  (-0.5526741E+00)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part      -16.4314917 magnetization       0.2235034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10873.24497345
  -exchange      EXHF   =      2069.29280809
  -V(xc)+E(xc)   XCENC  =      1529.08752143
  PAW double counting   =     61314.26508679   -60704.96139103
  entropy T*S    EENTRO =        -0.00066966
  eigenvalues    EBANDS =     -4700.51615143
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.49355509 eV

  energy without entropy =    -1017.49288543  energy(sigma->0) =    -1017.49322026
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2940
    SETDIJ:  cpu time      3.6999: real time      3.7018
     EDDAV:  cpu time     27.2518: real time     27.2688
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3112: real time     31.3444

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.8329163E+00  (-0.7062697E+00)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.4911512 magnetization       0.2280606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10872.14572560
  -exchange      EXHF   =      2068.38889831
  -V(xc)+E(xc)   XCENC  =      1528.82531152
  PAW double counting   =     61314.72136776   -60705.43923884
  entropy T*S    EENTRO =        -0.00070811
  eigenvalues    EBANDS =     -4701.26059057
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.32647136 eV

  energy without entropy =    -1018.32576325  energy(sigma->0) =    -1018.32611730
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2965
    SETDIJ:  cpu time      3.7049: real time      3.7062
     EDDAV:  cpu time     27.2768: real time     27.2960
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3567: real time     31.3782

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.6732361E+00  (-0.6018701E+00)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.5514187 magnetization       0.2162350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10873.10416811
  -exchange      EXHF   =      2068.96742120
  -V(xc)+E(xc)   XCENC  =      1528.91938608
  PAW double counting   =     61315.23127848   -60705.86085702
  entropy T*S    EENTRO =        -0.00000286
  eigenvalues    EBANDS =     -4700.39050724
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.65323529 eV

  energy without entropy =    -1017.65323243  energy(sigma->0) =    -1017.65323386
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2866: real time      0.3031
    SETDIJ:  cpu time      3.6989: real time      3.7007
     EDDAV:  cpu time     27.1403: real time     27.1589
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.2055: real time     31.2424

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.4032561E+00  (-0.1935281E+00)
 number of electron     762.0000036 magnetization      -0.0000001
 augmentation part      -16.4779181 magnetization       0.2505264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10873.62461340
  -exchange      EXHF   =      2069.16989067
  -V(xc)+E(xc)   XCENC  =      1528.96538921
  PAW double counting   =     61315.32485936   -60705.73671398
  entropy T*S    EENTRO =        -0.00012661
  eigenvalues    EBANDS =     -4700.73939078
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.05649135 eV

  energy without entropy =    -1018.05636474  energy(sigma->0) =    -1018.05642805
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2866: real time      0.3030
    SETDIJ:  cpu time      3.6956: real time      3.6975
     EDDAV:  cpu time     27.0817: real time     27.1024
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1445: real time     31.1835

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.1249765E+01  (-0.1071217E+01)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part      -16.3264271 magnetization       0.2021391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10874.01932704
  -exchange      EXHF   =      2070.07649078
  -V(xc)+E(xc)   XCENC  =      1529.25498045
  PAW double counting   =     61318.15575648   -60708.91926497
  entropy T*S    EENTRO =        -0.00233197
  eigenvalues    EBANDS =     -4699.93724400
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.80672607 eV

  energy without entropy =    -1016.80439410  energy(sigma->0) =    -1016.80556008
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2958
    SETDIJ:  cpu time      3.7004: real time      3.7023
     EDDAV:  cpu time     27.5323: real time     27.5514
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5937: real time     31.6290

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.2374612E+01  (-0.1997785E+01)
 number of electron     762.0000036 magnetization       0.0000000
 augmentation part      -16.4104251 magnetization       0.2144152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10872.43613184
  -exchange      EXHF   =      2068.07152708
  -V(xc)+E(xc)   XCENC  =      1528.75443898
  PAW double counting   =     61319.18958685   -60710.17207516
  entropy T*S    EENTRO =        -0.00308159
  eigenvalues    EBANDS =     -4701.16981668
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.18133818 eV

  energy without entropy =    -1019.17825659  energy(sigma->0) =    -1019.17979739
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2948
    SETDIJ:  cpu time      3.6998: real time      3.7015
     EDDAV:  cpu time     27.3809: real time     27.3999
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.4551: real time     31.4758

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.1538924E+01  (-0.8762135E+00)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.5259246 magnetization       0.2000357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10873.12679000
  -exchange      EXHF   =      2068.71809637
  -V(xc)+E(xc)   XCENC  =      1528.85497318
  PAW double counting   =     61317.89997168   -60708.79894933
  entropy T*S    EENTRO =        -0.00000431
  eigenvalues    EBANDS =     -4699.77392588
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.64241412 eV

  energy without entropy =    -1017.64240981  energy(sigma->0) =    -1017.64241197
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2958
    SETDIJ:  cpu time      3.7287: real time      3.7307
     EDDAV:  cpu time     27.3382: real time     27.3565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4427: real time     31.4631

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.4780882E+00  (-0.4026741E+00)
 number of electron     762.0000036 magnetization      -0.0000001
 augmentation part      -16.4397966 magnetization       0.2427579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10874.70510862
  -exchange      EXHF   =      2069.44229903
  -V(xc)+E(xc)   XCENC  =      1529.00915252
  PAW double counting   =     61317.15385617   -60707.73514158
  entropy T*S    EENTRO =        -0.00013135
  eigenvalues    EBANDS =     -4699.86964262
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.12050228 eV

  energy without entropy =    -1018.12037093  energy(sigma->0) =    -1018.12043661
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2962
    SETDIJ:  cpu time      3.6916: real time      3.6934
     EDDAV:  cpu time     27.3048: real time     27.3232
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0802: real time      0.0802
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3606: real time     31.3952

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1848118E+01  (-0.1258081E+01)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part      -16.2675422 magnetization       0.1967847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10875.49423721
  -exchange      EXHF   =      2070.50488191
  -V(xc)+E(xc)   XCENC  =      1529.39064186
  PAW double counting   =     61321.02675528   -60712.07370515
  entropy T*S    EENTRO =        -0.00966189
  eigenvalues    EBANDS =     -4698.20127290
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.27238392 eV

  energy without entropy =    -1016.26272203  energy(sigma->0) =    -1016.26755297
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  32)  ---------------------------------------


    POTLOK:  cpu time      0.3013: real time      0.3014
    SETDIJ:  cpu time      3.7081: real time      3.7100
     EDDAV:  cpu time     27.4253: real time     27.4428
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5152: real time     31.5351

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.3406212E+01  (-0.2776476E+01)
 number of electron     762.0000037 magnetization       0.0000001
 augmentation part      -16.3865738 magnetization       0.2230990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10872.94894715
  -exchange      EXHF   =      2067.70834817
  -V(xc)+E(xc)   XCENC  =      1528.73264284
  PAW double counting   =     61322.18855032   -60713.45894369
  entropy T*S    EENTRO =        -0.00002291
  eigenvalues    EBANDS =     -4700.48443731
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.67859554 eV

  energy without entropy =    -1019.67857263  energy(sigma->0) =    -1019.67858408
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2951
    SETDIJ:  cpu time      3.7005: real time      3.7023
     EDDAV:  cpu time     27.0475: real time     27.0664
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1080: real time     31.1433

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.2131451E+01  (-0.1063854E+01)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.4481394 magnetization       0.1818796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10873.39319280
  -exchange      EXHF   =      2069.26248284
  -V(xc)+E(xc)   XCENC  =      1528.96501745
  PAW double counting   =     61320.52764231   -60711.66827205
  entropy T*S    EENTRO =        -0.00000053
  eigenvalues    EBANDS =     -4699.82503562
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.54714423 eV

  energy without entropy =    -1017.54714370  energy(sigma->0) =    -1017.54714397
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2964
    SETDIJ:  cpu time      3.7197: real time      3.7217
     EDDAV:  cpu time     27.3711: real time     27.3909
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4501: real time     31.4896

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.8726431E+00  (-0.7961974E+00)
 number of electron     762.0000036 magnetization      -0.0000001
 augmentation part      -16.3312661 magnetization       0.2104247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10874.73587564
  -exchange      EXHF   =      2069.63387648
  -V(xc)+E(xc)   XCENC  =      1529.04867599
  PAW double counting   =     61320.33150851   -60711.24193545
  entropy T*S    EENTRO =        -0.00401674
  eigenvalues    EBANDS =     -4700.03623463
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.41978731 eV

  energy without entropy =    -1018.41577057  energy(sigma->0) =    -1018.41777894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.6928: real time      3.6949
     EDDAV:  cpu time     27.2735: real time     27.2918
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0791: real time      0.0798
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.3422: real time     31.3633

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.2152264E+01  (-0.1444167E+01)
 number of electron     762.0000036 magnetization      -0.0000000
 augmentation part      -16.2282752 magnetization       0.1679727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10875.78294161
  -exchange      EXHF   =      2070.10889717
  -V(xc)+E(xc)   XCENC  =      1529.36508798
  PAW double counting   =     61322.21463388   -60713.67354438
  entropy T*S    EENTRO =        -0.00590885
  eigenvalues    EBANDS =     -4697.07796199
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.26752362 eV

  energy without entropy =    -1016.26161477  energy(sigma->0) =    -1016.26456919
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2940
    SETDIJ:  cpu time      3.7303: real time      3.7321
     EDDAV:  cpu time     27.3900: real time     27.4097
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4798: real time     31.5163

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3565850E+01  (-0.3072257E+01)
 number of electron     762.0000037 magnetization       0.0000001
 augmentation part      -16.3006601 magnetization       0.2115047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10874.16190601
  -exchange      EXHF   =      2068.04808747
  -V(xc)+E(xc)   XCENC  =      1528.78064017
  PAW double counting   =     61323.92449033   -60715.51494356
  entropy T*S    EENTRO =        -0.00080003
  eigenvalues    EBANDS =     -4699.49315600
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.83337344 eV

  energy without entropy =    -1019.83257342  energy(sigma->0) =    -1019.83297343
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2952
    SETDIJ:  cpu time      3.7012: real time      3.7031
     EDDAV:  cpu time     27.1336: real time     27.1526
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2118: real time     31.2329

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.2808360E+01  (-0.1539487E+01)
 number of electron     762.0000037 magnetization      -0.0000000
 augmentation part      -16.3571484 magnetization       0.1796266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10874.66230604
  -exchange      EXHF   =      2069.13237914
  -V(xc)+E(xc)   XCENC  =      1528.97926591
  PAW double counting   =     61322.77468933   -60714.34661979
  entropy T*S    EENTRO =        -0.00388983
  eigenvalues    EBANDS =     -4697.48274591
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.02501300 eV

  energy without entropy =    -1017.02112317  energy(sigma->0) =    -1017.02306809
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2967
    SETDIJ:  cpu time      3.6927: real time      3.6939
     EDDAV:  cpu time     27.3895: real time     27.4101
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4451: real time     31.4815

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.1713779E+01  (-0.1429659E+01)
 number of electron     762.0000037 magnetization      -0.0000000
 augmentation part      -16.3579854 magnetization       0.2133268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10874.83151056
  -exchange      EXHF   =      2068.50699341
  -V(xc)+E(xc)   XCENC  =      1528.90598533
  PAW double counting   =     61323.85059305   -60715.08950724
  entropy T*S    EENTRO =        -0.03793483
  eigenvalues    EBANDS =     -4698.62762564
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.73879232 eV

  energy without entropy =    -1018.70085748  energy(sigma->0) =    -1018.71982490
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2953
    SETDIJ:  cpu time      3.6999: real time      3.7016
     EDDAV:  cpu time     27.2312: real time     27.2493
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0801: real time      0.0801
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.2933: real time     31.3291

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.1433455E+01  (-0.2603055E+01)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2466190 magnetization       0.1509134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10877.16648518
  -exchange      EXHF   =      2069.50842730
  -V(xc)+E(xc)   XCENC  =      1529.37039722
  PAW double counting   =     61326.04071256   -60717.64619010
  entropy T*S    EENTRO =        -0.02875215
  eigenvalues    EBANDS =     -4695.96766077
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.30533696 eV

  energy without entropy =    -1017.27658480  energy(sigma->0) =    -1017.29096088
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2950
    SETDIJ:  cpu time      3.6998: real time      3.7017
     EDDAV:  cpu time     27.6160: real time     27.6362
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     31.5970: real time     31.6343

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1179757E+01  (-0.8255115E+00)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.2466190 magnetization       0.1509134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54945.52874382
  -Hartree energ DENC   =    -10875.05656479
  -exchange      EXHF   =      2067.59572448
  -V(xc)+E(xc)   XCENC  =      1528.90990164
  PAW double counting   =     61323.77298594   -60715.29890606
  entropy T*S    EENTRO =        -0.00000311
  eigenvalues    EBANDS =     -4696.99244586
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.48509360 eV

  energy without entropy =    -1018.48509049  energy(sigma->0) =    -1018.48509204
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.5197       2 -73.5982       3 -73.5352       4 -73.5295       5 -73.1624
       6 -73.5916       7 -73.4564       8 -73.6543       9 -74.3765      10 -73.5720
      11 -73.7010      12 -73.4985      13 -73.5485      14 -73.3838      15 -73.3621
      16 -73.4630      17 -70.7327      18 -73.5147      19 -73.6426      20 -73.6684
      21 -73.5435      22 -73.5354      23 -73.5478      24 -73.4855      25 -73.5153
      26 -73.2202      27 -73.5276      28 -71.6821      29 -73.4188      30 -73.5992
      31 -73.4926      32 -73.5698      33 -61.2436      34 -60.9385      35 -61.3832
      36 -61.3200      37 -61.4730      38 -61.5007      39 -61.3167      40 -61.2341
      41 -61.5535      42 -61.3689      43 -61.0742      44 -60.9136      45 -61.4868
      46 -61.4770      47 -61.3021      48 -61.2891      49 -61.3915      50 -61.2594
      51 -61.1310      52 -61.2766      53 -61.3590      54 -61.2947      55 -60.9709
      56 -61.1805      57 -61.3893      58 -61.3040      59 -61.2197      60 -60.8802
      61 -61.1142      62 -61.1994      63 -61.2986      64 -61.6715      65 -61.2973
      66 -61.3640      67 -61.3311      68 -61.2082      69 -61.1760      70 -61.2462
      71 -61.2902      72 -61.1927      73 -61.1014      74 -61.3397      75 -61.3527
      76 -61.3778      77 -60.5485      78 -61.2180      79 -61.2288      80 -61.4912
      81 -61.3548      82 -61.7501      83 -61.2556      84 -61.4515      85 -61.2427
      86 -61.2740      87 -61.3335      88 -61.0327      89 -61.4120      90 -61.3545
      91 -61.6637      92 -61.2529      93 -61.1733      94 -61.1843      95 -61.2860



 E-fermi :   7.8225     XC(G=0):  -9.3657     alpha+bet :-16.8580

 Fermi energy:         8.2195127117

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.9599      1.00000
      2     -30.5021      1.00000
      3     -30.4122      1.00000
      4     -30.3791      1.00000
      5     -30.3666      1.00000
      6     -30.3403      1.00000
      7     -30.3348      1.00000
      8     -30.3140      1.00000
      9     -30.2884      1.00000
     10     -30.2765      1.00000
     11     -30.2731      1.00000
     12     -30.2586      1.00000
     13     -30.2515      1.00000
     14     -30.2430      1.00000
     15     -30.2307      1.00000
     16     -30.2245      1.00000
     17     -30.2158      1.00000
     18     -30.2017      1.00000
     19     -30.1960      1.00000
     20     -30.1794      1.00000
     21     -30.1728      1.00000
     22     -30.1595      1.00000
     23     -30.1528      1.00000
     24     -30.1384      1.00000
     25     -30.1226      1.00000
     26     -30.0847      1.00000
     27     -30.0439      1.00000
     28     -30.0247      1.00000
     29     -29.9920      1.00000
     30     -29.9070      1.00000
     31     -29.0766      1.00000
     32     -28.4503      1.00000
     33     -16.2177      1.00000
     34     -16.1378      1.00000
     35     -16.0886      1.00000
     36     -15.8393      1.00000
     37     -15.8234      1.00000
     38     -15.7744      1.00000
     39     -15.7313      1.00000
     40     -15.7089      1.00000
     41     -15.5333      1.00000
     42     -15.4904      1.00000
     43     -15.4192      1.00000
     44     -15.4113      1.00000
     45     -15.3776      1.00000
     46     -15.3275      1.00000
     47     -15.3192      1.00000
     48     -15.3142      1.00000
     49     -15.2841      1.00000
     50     -15.2645      1.00000
     51     -15.2567      1.00000
     52     -15.2363      1.00000
     53     -15.2187      1.00000
     54     -15.2069      1.00000
     55     -15.2039      1.00000
     56     -15.1739      1.00000
     57     -15.1657      1.00000
     58     -15.1363      1.00000
     59     -15.1019      1.00000
     60     -15.0842      1.00000
     61     -15.0631      1.00000
     62     -15.0586      1.00000
     63     -15.0382      1.00000
     64     -14.9891      1.00000
     65     -14.9529      1.00000
     66     -14.9110      1.00000
     67     -14.8845      1.00000
     68     -14.8612      1.00000
     69     -14.6390      1.00000
     70     -14.5040      1.00000
     71     -14.4790      1.00000
     72     -14.4567      1.00000
     73     -14.4386      1.00000
     74     -14.4034      1.00000
     75     -14.3810      1.00000
     76     -14.3457      1.00000
     77     -14.2935      1.00000
     78     -14.2719      1.00000
     79     -14.2429      1.00000
     80     -14.2066      1.00000
     81     -13.8447      1.00000
     82     -13.3406      1.00000
     83     -13.2797      1.00000
     84     -13.2669      1.00000
     85     -13.2377      1.00000
     86     -13.2108      1.00000
     87     -13.1874      1.00000
     88     -13.1724      1.00000
     89     -13.0718      1.00000
     90     -12.9899      1.00000
     91     -12.9269      1.00000
     92     -12.9010      1.00000
     93     -12.8862      1.00000
     94     -12.7081      1.00000
     95     -12.5125      1.00000
     96     -12.1152      1.00000
     97     -12.1005      1.00000
     98     -12.0562      1.00000
     99     -12.0250      1.00000
    100     -12.0078      1.00000
    101     -11.9837      1.00000
    102     -11.9434      1.00000
    103     -11.9093      1.00000
    104     -11.8855      1.00000
    105     -11.8712      1.00000
    106     -11.8593      1.00000
    107     -11.8336      1.00000
    108     -11.7841      1.00000
    109     -11.7362      1.00000
    110     -11.7143      1.00000
    111     -11.6909      1.00000
    112     -11.6549      1.00000
    113     -11.6543      1.00000
    114     -11.6404      1.00000
    115     -11.6291      1.00000
    116     -11.6195      1.00000
    117     -11.6108      1.00000
    118     -11.5971      1.00000
    119     -11.5887      1.00000
    120     -11.5724      1.00000
    121     -11.5642      1.00000
    122     -11.5551      1.00000
    123     -11.5522      1.00000
    124     -11.5489      1.00000
    125     -11.5364      1.00000
    126     -11.5292      1.00000
    127     -11.5130      1.00000
    128     -11.5105      1.00000
    129     -11.4896      1.00000
    130     -11.4676      1.00000
    131     -11.4603      1.00000
    132     -11.4291      1.00000
    133     -11.4232      1.00000
    134     -11.3860      1.00000
    135     -11.3696      1.00000
    136     -11.3315      1.00000
    137     -11.2602      1.00000
    138     -11.2114      1.00000
    139     -11.1415      1.00000
    140     -11.0476      1.00000
    141     -10.9802      1.00000
    142     -10.7599      1.00000
    143     -10.4865      1.00000
    144     -10.1255      1.00000
    145     -10.0831      1.00000
    146     -10.0654      1.00000
    147     -10.0302      1.00000
    148     -10.0031      1.00000
    149      -9.9749      1.00000
    150      -9.9481      1.00000
    151      -9.9322      1.00000
    152      -9.9069      1.00000
    153      -9.8781      1.00000
    154      -9.8694      1.00000
    155      -9.7149      1.00000
    156      -9.6693      1.00000
    157      -9.5841      1.00000
    158      -9.5615      1.00000
    159      -9.5318      1.00000
    160      -9.5051      1.00000
    161      -9.4772      1.00000
    162      -9.4500      1.00000
    163      -9.4329      1.00000
    164      -9.4260      1.00000
    165      -9.3967      1.00000
    166      -9.3708      1.00000
    167      -9.3267      1.00000
    168      -9.3015      1.00000
    169      -9.2884      1.00000
    170      -9.2409      1.00000
    171      -9.2149      1.00000
    172      -9.2043      1.00000
    173      -9.1888      1.00000
    174      -9.1717      1.00000
    175      -9.1691      1.00000
    176      -9.1355      1.00000
    177      -9.1181      1.00000
    178      -9.0914      1.00000
    179      -9.0759      1.00000
    180      -9.0554      1.00000
    181      -8.9800      1.00000
    182      -8.8945      1.00000
    183      -8.8344      1.00000
    184      -8.7510      1.00000
    185      -8.4847      1.00000
    186      -8.4423      1.00000
    187      -8.4300      1.00000
    188      -8.3196      1.00000
    189      -7.7086      1.00000
    190      -7.6743      1.00000
    191      -7.6555      1.00000
    192       0.2041      1.00000
    193       0.2407      1.00000
    194       0.2457      1.00000
    195       0.2583      1.00000
    196       0.2706      1.00000
    197       0.2711      1.00000
    198       1.0757      1.00000
    199       1.1051      1.00000
    200       1.1114      1.00000
    201       1.1266      1.00000
    202       1.1446      1.00000
    203       1.1637      1.00000
    204       1.1853      1.00000
    205       1.1906      1.00000
    206       1.2101      1.00000
    207       1.2125      1.00000
    208       1.2284      1.00000
    209       1.2365      1.00000
    210       1.2744      1.00000
    211       1.2884      1.00000
    212       1.2990      1.00000
    213       1.3077      1.00000
    214       1.3140      1.00000
    215       1.3325      1.00000
    216       1.3503      1.00000
    217       1.3634      1.00000
    218       1.3753      1.00000
    219       1.3814      1.00000
    220       1.3896      1.00000
    221       1.4078      1.00000
    222       1.4303      1.00000
    223       1.4422      1.00000
    224       1.5115      1.00000
    225       1.5239      1.00000
    226       1.5557      1.00000
    227       1.5696      1.00000
    228       1.5796      1.00000
    229       1.5873      1.00000
    230       1.5983      1.00000
    231       1.6114      1.00000
    232       1.6219      1.00000
    233       1.6420      1.00000
    234       1.6457      1.00000
    235       1.6546      1.00000
    236       1.6756      1.00000
    237       1.6862      1.00000
    238       1.7052      1.00000
    239       1.7069      1.00000
    240       1.7272      1.00000
    241       1.7355      1.00000
    242       1.7417      1.00000
    243       1.7702      1.00000
    244       1.7869      1.00000
    245       1.8139      1.00000
    246       1.8392      1.00000
    247       1.8624      1.00000
    248       1.8839      1.00000
    249       1.8963      1.00000
    250       1.9187      1.00000
    251       1.9319      1.00000
    252       1.9546      1.00000
    253       1.9878      1.00000
    254       1.9992      1.00000
    255       2.0124      1.00000
    256       2.0330      1.00000
    257       2.0927      1.00000
    258       2.1233      1.00000
    259       2.1341      1.00000
    260       2.1441      1.00000
    261       2.1813      1.00000
    262       2.2161      1.00000
    263       2.2451      1.00000
    264       2.2663      1.00000
    265       2.3083      1.00000
    266       2.4515      1.00000
    267       2.4591      1.00000
    268       2.4765      1.00000
    269       2.4955      1.00000
    270       2.5121      1.00000
    271       2.5356      1.00000
    272       2.5433      1.00000
    273       2.5597      1.00000
    274       2.5638      1.00000
    275       2.6579      1.00000
    276       2.6964      1.00000
    277       2.7529      1.00000
    278       2.8442      1.00000
    279       2.8644      1.00000
    280       2.9166      1.00000
    281       2.9293      1.00000
    282       2.9553      1.00000
    283       2.9807      1.00000
    284       2.9935      1.00000
    285       3.0026      1.00000
    286       3.0275      1.00000
    287       3.0388      1.00000
    288       3.0664      1.00000
    289       3.0829      1.00000
    290       3.0858      1.00000
    291       3.1164      1.00000
    292       3.1271      1.00000
    293       3.1379      1.00000
    294       3.1498      1.00000
    295       3.1765      1.00000
    296       3.1903      1.00000
    297       3.2139      1.00000
    298       3.2311      1.00000
    299       3.2541      1.00000
    300       3.2546      1.00000
    301       3.2811      1.00000
    302       3.2889      1.00000
    303       3.3102      1.00000
    304       3.3162      1.00000
    305       3.3274      1.00000
    306       3.3448      1.00000
    307       3.3564      1.00000
    308       3.3696      1.00000
    309       3.3824      1.00000
    310       3.3909      1.00000
    311       3.4027      1.00000
    312       3.4055      1.00000
    313       3.4272      1.00000
    314       3.4282      1.00000
    315       3.4439      1.00000
    316       3.4612      1.00000
    317       3.4722      1.00000
    318       3.4810      1.00000
    319       3.5308      1.00000
    320       3.5394      1.00000
    321       3.5683      1.00000
    322       3.5951      1.00000
    323       3.6001      1.00000
    324       3.6384      1.00000
    325       3.6460      1.00000
    326       3.6573      1.00000
    327       3.6746      1.00000
    328       3.6800      1.00000
    329       3.6920      1.00000
    330       3.7419      1.00000
    331       3.7544      1.00000
    332       3.7625      1.00000
    333       3.7917      1.00000
    334       3.7996      1.00000
    335       3.8118      1.00000
    336       3.8300      1.00000
    337       3.8368      1.00000
    338       3.8447      1.00000
    339       3.8628      1.00000
    340       3.8781      1.00000
    341       3.9002      1.00000
    342       3.9015      1.00000
    343       3.9238      1.00000
    344       3.9327      1.00000
    345       3.9445      1.00000
    346       3.9492      1.00000
    347       3.9624      1.00000
    348       3.9743      1.00000
    349       3.9958      1.00000
    350       4.0262      1.00000
    351       4.0832      1.00000
    352       4.1036      1.00000
    353       4.1090      1.00000
    354       4.1585      1.00000
    355       4.2098      1.00000
    356       4.2571      1.00000
    357       4.2829      1.00000
    358       4.2966      1.00000
    359       4.3736      1.00000
    360       4.3870      1.00000
    361       4.4001      1.00000
    362       4.4104      1.00000
    363       4.4294      1.00000
    364       4.4473      1.00000
    365       4.4709      1.00000
    366       4.4949      1.00000
    367       4.5243      1.00000
    368       4.5390      1.00000
    369       4.6291      1.00000
    370       4.6498      1.00000
    371       4.6704      1.00000
    372       4.7043      1.00000
    373       4.7110      1.00000
    374       4.7397      1.00000
    375       4.7527      1.00000
    376       4.7675      1.00000
    377       4.8075      1.00000
    378       4.8926      1.00000
    379       4.8992      1.00000
    380       4.9400      1.00000
    381       8.0686      0.99999
    382       8.3704      0.00001
    383       8.4255      0.00000
    384       8.4932      0.00000
    385       8.5133      0.00000
    386       8.5274      0.00000
    387       8.5720      0.00000
    388       8.5779      0.00000
    389       8.5960      0.00000
    390       8.5993      0.00000
    391       8.6126      0.00000
    392       8.6389      0.00000
    393       8.6404      0.00000
    394       8.6575      0.00000
    395       8.6918      0.00000
    396       8.6961      0.00000
    397       8.6995      0.00000
    398       8.7064      0.00000
    399       8.7111      0.00000
    400       8.7295      0.00000
    401       8.7357      0.00000
    402       8.7433      0.00000
    403       8.7507      0.00000
    404       8.7566      0.00000
    405       8.7635      0.00000
    406       8.7788      0.00000
    407       8.7876      0.00000
    408       8.7917      0.00000
    409       8.7998      0.00000
    410       8.8074      0.00000
    411       8.8209      0.00000
    412       8.8225      0.00000
    413       8.8281      0.00000
    414       8.8392      0.00000
    415       8.8445      0.00000
    416       8.8476      0.00000
    417       8.8549      0.00000
    418       8.8575      0.00000
    419       8.8610      0.00000
    420       8.8687      0.00000
    421       8.8702      0.00000
    422       8.8739      0.00000
    423       8.8791      0.00000
    424       8.8871      0.00000
    425       8.8928      0.00000
    426       8.8996      0.00000
    427       8.9022      0.00000
    428       8.9069      0.00000
    429       8.9095      0.00000
    430       8.9171      0.00000
    431       8.9190      0.00000
    432       8.9272      0.00000
    433       8.9314      0.00000
    434       8.9329      0.00000
    435       8.9353      0.00000
    436       8.9430      0.00000
    437       8.9483      0.00000
    438       8.9514      0.00000
    439       8.9568      0.00000
    440       8.9601      0.00000
    441       8.9657      0.00000
    442       8.9732      0.00000
    443       8.9741      0.00000
    444       8.9809      0.00000
    445       8.9920      0.00000
    446       8.9989      0.00000
    447       9.0121      0.00000
    448       9.0158      0.00000
    449       9.0212      0.00000
    450       9.0292      0.00000
    451       9.0313      0.00000
    452       9.0406      0.00000
    453       9.0475      0.00000
    454       9.0506      0.00000
    455       9.0565      0.00000
    456       9.0677      0.00000
    457       9.0751      0.00000
    458       9.0798      0.00000
    459       9.0890      0.00000
    460       9.1054      0.00000
    461       9.1211      0.00000
    462       9.1550      0.00000
    463       9.1667      0.00000
    464       9.2101      0.00000
 Fermi energy:         7.8225226062

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.9143      1.00000
      2     -30.5138      1.00000
      3     -30.4234      1.00000
      4     -30.3709      1.00000
      5     -30.3611      1.00000
      6     -30.3333      1.00000
      7     -30.3208      1.00000
      8     -30.3010      1.00000
      9     -30.2800      1.00000
     10     -30.2624      1.00000
     11     -30.2594      1.00000
     12     -30.2462      1.00000
     13     -30.2366      1.00000
     14     -30.2312      1.00000
     15     -30.2176      1.00000
     16     -30.2164      1.00000
     17     -30.2005      1.00000
     18     -30.1839      1.00000
     19     -30.1780      1.00000
     20     -30.1637      1.00000
     21     -30.1622      1.00000
     22     -30.1477      1.00000
     23     -30.1415      1.00000
     24     -30.1273      1.00000
     25     -30.1121      1.00000
     26     -30.0798      1.00000
     27     -30.0399      1.00000
     28     -30.0094      1.00000
     29     -29.9459      1.00000
     30     -29.9055      1.00000
     31     -28.9961      1.00000
     32     -28.8058      1.00000
     33     -16.2184      1.00000
     34     -16.1373      1.00000
     35     -16.0880      1.00000
     36     -15.8361      1.00000
     37     -15.8238      1.00000
     38     -15.7754      1.00000
     39     -15.7299      1.00000
     40     -15.7109      1.00000
     41     -15.5347      1.00000
     42     -15.4911      1.00000
     43     -15.4196      1.00000
     44     -15.4091      1.00000
     45     -15.3790      1.00000
     46     -15.3236      1.00000
     47     -15.3174      1.00000
     48     -15.3129      1.00000
     49     -15.2852      1.00000
     50     -15.2632      1.00000
     51     -15.2551      1.00000
     52     -15.2321      1.00000
     53     -15.2176      1.00000
     54     -15.2073      1.00000
     55     -15.2049      1.00000
     56     -15.1719      1.00000
     57     -15.1649      1.00000
     58     -15.1352      1.00000
     59     -15.1005      1.00000
     60     -15.0857      1.00000
     61     -15.0637      1.00000
     62     -15.0530      1.00000
     63     -15.0365      1.00000
     64     -14.9869      1.00000
     65     -14.9580      1.00000
     66     -14.9114      1.00000
     67     -14.8824      1.00000
     68     -14.8599      1.00000
     69     -14.6443      1.00000
     70     -14.5025      1.00000
     71     -14.4784      1.00000
     72     -14.4567      1.00000
     73     -14.4378      1.00000
     74     -14.4041      1.00000
     75     -14.3831      1.00000
     76     -14.3491      1.00000
     77     -14.2921      1.00000
     78     -14.2753      1.00000
     79     -14.2450      1.00000
     80     -14.2031      1.00000
     81     -13.8646      1.00000
     82     -13.3463      1.00000
     83     -13.2819      1.00000
     84     -13.2693      1.00000
     85     -13.2414      1.00000
     86     -13.2131      1.00000
     87     -13.1878      1.00000
     88     -13.1771      1.00000
     89     -13.0769      1.00000
     90     -12.9900      1.00000
     91     -12.9322      1.00000
     92     -12.9028      1.00000
     93     -12.8878      1.00000
     94     -12.7079      1.00000
     95     -12.5088      1.00000
     96     -12.0988      1.00000
     97     -12.0955      1.00000
     98     -12.0491      1.00000
     99     -12.0155      1.00000
    100     -12.0020      1.00000
    101     -11.9752      1.00000
    102     -11.9366      1.00000
    103     -11.9050      1.00000
    104     -11.8785      1.00000
    105     -11.8668      1.00000
    106     -11.8540      1.00000
    107     -11.8278      1.00000
    108     -11.7774      1.00000
    109     -11.7287      1.00000
    110     -11.7147      1.00000
    111     -11.6813      1.00000
    112     -11.6504      1.00000
    113     -11.6485      1.00000
    114     -11.6324      1.00000
    115     -11.6237      1.00000
    116     -11.6116      1.00000
    117     -11.6047      1.00000
    118     -11.5941      1.00000
    119     -11.5798      1.00000
    120     -11.5633      1.00000
    121     -11.5564      1.00000
    122     -11.5488      1.00000
    123     -11.5451      1.00000
    124     -11.5404      1.00000
    125     -11.5306      1.00000
    126     -11.5178      1.00000
    127     -11.5055      1.00000
    128     -11.5041      1.00000
    129     -11.4843      1.00000
    130     -11.4591      1.00000
    131     -11.4532      1.00000
    132     -11.4195      1.00000
    133     -11.4168      1.00000
    134     -11.3894      1.00000
    135     -11.3462      1.00000
    136     -11.3221      1.00000
    137     -11.2535      1.00000
    138     -11.2187      1.00000
    139     -11.1144      1.00000
    140     -11.0439      1.00000
    141     -10.9754      1.00000
    142     -10.7868      1.00000
    143     -10.5766      1.00000
    144     -10.1202      1.00000
    145     -10.0777      1.00000
    146     -10.0615      1.00000
    147     -10.0267      1.00000
    148      -9.9999      1.00000
    149      -9.9788      1.00000
    150      -9.9445      1.00000
    151      -9.9350      1.00000
    152      -9.9056      1.00000
    153      -9.8782      1.00000
    154      -9.8735      1.00000
    155      -9.7197      1.00000
    156      -9.6705      1.00000
    157      -9.5770      1.00000
    158      -9.5612      1.00000
    159      -9.5278      1.00000
    160      -9.5019      1.00000
    161      -9.4685      1.00000
    162      -9.4464      1.00000
    163      -9.4253      1.00000
    164      -9.4207      1.00000
    165      -9.4060      1.00000
    166      -9.3720      1.00000
    167      -9.3352      1.00000
    168      -9.2973      1.00000
    169      -9.2861      1.00000
    170      -9.2387      1.00000
    171      -9.2114      1.00000
    172      -9.2024      1.00000
    173      -9.1823      1.00000
    174      -9.1704      1.00000
    175      -9.1679      1.00000
    176      -9.1299      1.00000
    177      -9.1154      1.00000
    178      -9.0778      1.00000
    179      -9.0688      1.00000
    180      -9.0573      1.00000
    181      -9.0087      1.00000
    182      -8.8957      1.00000
    183      -8.8583      1.00000
    184      -8.8078      1.00000
    185      -8.4944      1.00000
    186      -8.4598      1.00000
    187      -8.4363      1.00000
    188      -8.3876      1.00000
    189      -7.7180      1.00000
    190      -7.6708      1.00000
    191      -7.6642      1.00000
    192       0.2021      1.00000
    193       0.2403      1.00000
    194       0.2439      1.00000
    195       0.2584      1.00000
    196       0.2690      1.00000
    197       0.2692      1.00000
    198       1.0736      1.00000
    199       1.1026      1.00000
    200       1.1105      1.00000
    201       1.1267      1.00000
    202       1.1431      1.00000
    203       1.1619      1.00000
    204       1.1848      1.00000
    205       1.1867      1.00000
    206       1.2072      1.00000
    207       1.2117      1.00000
    208       1.2251      1.00000
    209       1.2352      1.00000
    210       1.2713      1.00000
    211       1.2847      1.00000
    212       1.2957      1.00000
    213       1.3048      1.00000
    214       1.3110      1.00000
    215       1.3319      1.00000
    216       1.3494      1.00000
    217       1.3601      1.00000
    218       1.3745      1.00000
    219       1.3793      1.00000
    220       1.3868      1.00000
    221       1.4045      1.00000
    222       1.4266      1.00000
    223       1.4400      1.00000
    224       1.5088      1.00000
    225       1.5232      1.00000
    226       1.5556      1.00000
    227       1.5669      1.00000
    228       1.5812      1.00000
    229       1.5876      1.00000
    230       1.5999      1.00000
    231       1.6097      1.00000
    232       1.6211      1.00000
    233       1.6442      1.00000
    234       1.6465      1.00000
    235       1.6521      1.00000
    236       1.6751      1.00000
    237       1.6819      1.00000
    238       1.7056      1.00000
    239       1.7072      1.00000
    240       1.7240      1.00000
    241       1.7328      1.00000
    242       1.7444      1.00000
    243       1.7655      1.00000
    244       1.7885      1.00000
    245       1.8109      1.00000
    246       1.8404      1.00000
    247       1.8641      1.00000
    248       1.8833      1.00000
    249       1.8944      1.00000
    250       1.9189      1.00000
    251       1.9310      1.00000
    252       1.9566      1.00000
    253       1.9883      1.00000
    254       2.0008      1.00000
    255       2.0120      1.00000
    256       2.0331      1.00000
    257       2.0920      1.00000
    258       2.1231      1.00000
    259       2.1395      1.00000
    260       2.1432      1.00000
    261       2.1796      1.00000
    262       2.2173      1.00000
    263       2.2441      1.00000
    264       2.2664      1.00000
    265       2.3070      1.00000
    266       2.4498      1.00000
    267       2.4526      1.00000
    268       2.4743      1.00000
    269       2.4980      1.00000
    270       2.5114      1.00000
    271       2.5332      1.00000
    272       2.5426      1.00000
    273       2.5606      1.00000
    274       2.5620      1.00000
    275       2.6570      1.00000
    276       2.6951      1.00000
    277       2.7526      1.00000
    278       2.8428      1.00000
    279       2.8646      1.00000
    280       2.9183      1.00000
    281       2.9299      1.00000
    282       2.9557      1.00000
    283       2.9825      1.00000
    284       2.9944      1.00000
    285       3.0043      1.00000
    286       3.0259      1.00000
    287       3.0419      1.00000
    288       3.0660      1.00000
    289       3.0826      1.00000
    290       3.0839      1.00000
    291       3.1163      1.00000
    292       3.1275      1.00000
    293       3.1365      1.00000
    294       3.1481      1.00000
    295       3.1787      1.00000
    296       3.1907      1.00000
    297       3.2126      1.00000
    298       3.2333      1.00000
    299       3.2530      1.00000
    300       3.2547      1.00000
    301       3.2799      1.00000
    302       3.2905      1.00000
    303       3.3101      1.00000
    304       3.3169      1.00000
    305       3.3267      1.00000
    306       3.3427      1.00000
    307       3.3558      1.00000
    308       3.3671      1.00000
    309       3.3818      1.00000
    310       3.3902      1.00000
    311       3.4028      1.00000
    312       3.4039      1.00000
    313       3.4264      1.00000
    314       3.4274      1.00000
    315       3.4446      1.00000
    316       3.4601      1.00000
    317       3.4731      1.00000
    318       3.4799      1.00000
    319       3.5311      1.00000
    320       3.5381      1.00000
    321       3.5695      1.00000
    322       3.5950      1.00000
    323       3.5987      1.00000
    324       3.6371      1.00000
    325       3.6444      1.00000
    326       3.6545      1.00000
    327       3.6729      1.00000
    328       3.6794      1.00000
    329       3.6918      1.00000
    330       3.7413      1.00000
    331       3.7549      1.00000
    332       3.7629      1.00000
    333       3.7909      1.00000
    334       3.8004      1.00000
    335       3.8120      1.00000
    336       3.8298      1.00000
    337       3.8379      1.00000
    338       3.8430      1.00000
    339       3.8626      1.00000
    340       3.8793      1.00000
    341       3.9009      1.00000
    342       3.9036      1.00000
    343       3.9240      1.00000
    344       3.9344      1.00000
    345       3.9456      1.00000
    346       3.9499      1.00000
    347       3.9665      1.00000
    348       3.9752      1.00000
    349       3.9986      1.00000
    350       4.0289      1.00000
    351       4.0915      1.00000
    352       4.1044      1.00000
    353       4.1116      1.00000
    354       4.1577      1.00000
    355       4.2129      1.00000
    356       4.2599      1.00000
    357       4.2845      1.00000
    358       4.3000      1.00000
    359       4.3756      1.00000
    360       4.3901      1.00000
    361       4.4014      1.00000
    362       4.4138      1.00000
    363       4.4332      1.00000
    364       4.4517      1.00000
    365       4.4775      1.00000
    366       4.5011      1.00000
    367       4.5254      1.00000
    368       4.5405      1.00000
    369       4.6283      1.00000
    370       4.6488      1.00000
    371       4.6708      1.00000
    372       4.7045      1.00000
    373       4.7123      1.00000
    374       4.7398      1.00000
    375       4.7540      1.00000
    376       4.7693      1.00000
    377       4.8088      1.00000
    378       4.8938      1.00000
    379       4.9025      1.00000
    380       4.9501      1.00000
    381       7.5779      1.00000
    382       8.4231      0.00000
    383       8.5003      0.00000
    384       8.5280      0.00000
    385       8.5571      0.00000
    386       8.5876      0.00000
    387       8.5960      0.00000
    388       8.6333      0.00000
    389       8.6644      0.00000
    390       8.6722      0.00000
    391       8.6753      0.00000
    392       8.6901      0.00000
    393       8.7023      0.00000
    394       8.7047      0.00000
    395       8.7218      0.00000
    396       8.7359      0.00000
    397       8.7527      0.00000
    398       8.7647      0.00000
    399       8.7743      0.00000
    400       8.7785      0.00000
    401       8.7809      0.00000
    402       8.7908      0.00000
    403       8.7956      0.00000
    404       8.8008      0.00000
    405       8.8145      0.00000
    406       8.8184      0.00000
    407       8.8224      0.00000
    408       8.8303      0.00000
    409       8.8326      0.00000
    410       8.8413      0.00000
    411       8.8491      0.00000
    412       8.8536      0.00000
    413       8.8648      0.00000
    414       8.8721      0.00000
    415       8.8756      0.00000
    416       8.8807      0.00000
    417       8.8871      0.00000
    418       8.8893      0.00000
    419       8.8994      0.00000
    420       8.9012      0.00000
    421       8.9079      0.00000
    422       8.9098      0.00000
    423       8.9163      0.00000
    424       8.9205      0.00000
    425       8.9299      0.00000
    426       8.9363      0.00000
    427       8.9414      0.00000
    428       8.9488      0.00000
    429       8.9518      0.00000
    430       8.9575      0.00000
    431       8.9633      0.00000
    432       8.9675      0.00000
    433       8.9749      0.00000
    434       8.9773      0.00000
    435       8.9832      0.00000
    436       8.9873      0.00000
    437       8.9923      0.00000
    438       8.9948      0.00000
    439       9.0078      0.00000
    440       9.0089      0.00000
    441       9.0108      0.00000
    442       9.0158      0.00000
    443       9.0222      0.00000
    444       9.0284      0.00000
    445       9.0371      0.00000
    446       9.0417      0.00000
    447       9.0489      0.00000
    448       9.0553      0.00000
    449       9.0597      0.00000
    450       9.0656      0.00000
    451       9.0671      0.00000
    452       9.0831      0.00000
    453       9.0881      0.00000
    454       9.0925      0.00000
    455       9.1036      0.00000
    456       9.1098      0.00000
    457       9.1167      0.00000
    458       9.1339      0.00000
    459       9.1468      0.00000
    460       9.1558      0.00000
    461       9.1716      0.00000
    462       9.1791      0.00000
    463       9.2122      0.00000
    464       9.2412      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.742 -16.313   0.018   0.017   0.018  -0.011  -0.010  -0.012
-16.313   8.062  -0.009  -0.008  -0.009   0.007   0.006   0.007
  0.018  -0.009  10.575  -0.001   0.000  -5.313   0.003   0.000
  0.017  -0.008  -0.001  10.572   0.008   0.003  -5.311  -0.007
  0.018  -0.009   0.000   0.008  10.572   0.000  -0.007  -5.312
 -0.011   0.007  -5.313   0.003   0.000  14.050  -0.002  -0.001
 -0.010   0.006   0.003  -5.311  -0.007  -0.002  14.048   0.005
 -0.012   0.007   0.000  -0.007  -5.312  -0.001   0.005  14.049
  0.000  -0.000   0.005   0.000   0.006  -0.003  -0.000  -0.002
 -0.001   0.000   0.005   0.006   0.000  -0.002  -0.002  -0.000
 -0.000   0.000  -0.003   0.006  -0.003   0.001  -0.003   0.002
  0.005  -0.002   0.000   0.005   0.005  -0.000  -0.003  -0.002
 -0.001   0.000  -0.005  -0.000   0.005   0.002  -0.000  -0.003
  0.000   0.000  -0.010  -0.000  -0.011   0.006   0.000   0.005
  0.002  -0.001  -0.010  -0.011  -0.000   0.005   0.005   0.000
  0.001  -0.000   0.006  -0.011   0.006  -0.003   0.006  -0.003
 -0.010   0.004  -0.000  -0.010  -0.009   0.000   0.006   0.005
  0.001  -0.001   0.010   0.000  -0.010  -0.005   0.000   0.006
  0.001  -0.000   0.012  -0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001  -0.001  -0.001  -0.002   0.002   0.000   0.001
 -0.000  -0.000   0.008  -0.002   0.000  -0.002   0.000  -0.000
 -0.002   0.001   0.002  -0.015   0.000  -0.000   0.004  -0.002
  0.001  -0.000   0.000  -0.003   0.008  -0.000   0.003  -0.002
  0.001  -0.000   0.002   0.001  -0.002  -0.000  -0.000   0.002
 -0.002   0.001  -0.000  -0.000  -0.011  -0.000   0.000   0.002
  0.001  -0.000   0.012  -0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001  -0.000  -0.001  -0.002   0.002   0.000   0.001
 -0.000  -0.000   0.008  -0.002   0.000  -0.002   0.000  -0.000
 -0.002   0.001   0.002  -0.015   0.000  -0.000   0.004  -0.002
  0.001  -0.000   0.000  -0.002   0.008  -0.000   0.003  -0.002
  0.001  -0.000   0.002   0.001  -0.002  -0.000  -0.000   0.002
 -0.002   0.001  -0.000  -0.000  -0.011  -0.000   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.724 -16.299   0.018   0.017   0.018  -0.011  -0.010  -0.012
-16.299   8.050  -0.009  -0.008  -0.009   0.007   0.006   0.007
  0.018  -0.009  10.561  -0.002  -0.000  -5.303   0.003   0.001
  0.017  -0.008  -0.002  10.561   0.004   0.003  -5.302  -0.005
  0.018  -0.009  -0.000   0.004  10.561   0.001  -0.005  -5.303
 -0.011   0.007  -5.303   0.003   0.001  14.044  -0.002  -0.001
 -0.010   0.006   0.003  -5.302  -0.005  -0.002  14.042   0.005
 -0.012   0.007   0.001  -0.005  -5.303  -0.001   0.005  14.043
 -0.000  -0.000   0.005   0.000   0.006  -0.003  -0.000  -0.002
 -0.001   0.000   0.005   0.006   0.000  -0.002  -0.002  -0.000
 -0.000  -0.000  -0.003   0.006  -0.003   0.001  -0.003   0.002
  0.003  -0.001   0.000   0.005   0.005  -0.000  -0.003  -0.002
 -0.000   0.000  -0.005  -0.000   0.005   0.002  -0.000  -0.003
  0.000   0.000  -0.010  -0.000  -0.011   0.006   0.000   0.005
  0.003  -0.001  -0.010  -0.011  -0.000   0.005   0.005   0.000
  0.000   0.000   0.006  -0.011   0.006  -0.003   0.006  -0.003
 -0.006   0.002  -0.000  -0.010  -0.009   0.000   0.006   0.005
  0.001  -0.000   0.010   0.000  -0.010  -0.005   0.000   0.006
  0.001  -0.001   0.013   0.000  -0.002  -0.004  -0.000   0.001
 -0.002   0.001   0.001  -0.001  -0.002   0.000   0.001   0.000
  0.000  -0.000   0.009  -0.002   0.000  -0.002   0.000  -0.000
 -0.002   0.001   0.002  -0.016  -0.000  -0.000   0.004  -0.000
  0.001  -0.000   0.000  -0.002   0.009  -0.000   0.002  -0.002
  0.001  -0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.002   0.001  -0.000  -0.001  -0.011  -0.000   0.001   0.003
  0.001  -0.001   0.012   0.000  -0.002  -0.003  -0.000   0.001
 -0.002   0.001   0.001  -0.001  -0.002   0.000   0.001   0.000
  0.000  -0.000   0.009  -0.002   0.000  -0.002   0.000  -0.000
 -0.002   0.001   0.002  -0.015  -0.000  -0.000   0.004  -0.000
  0.001  -0.000   0.000  -0.002   0.008  -0.000   0.002  -0.002
  0.001  -0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.002   0.001  -0.000  -0.001  -0.011  -0.000   0.001   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.902  -0.306   0.002   0.001   0.002   0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.306   0.951   0.017   0.014   0.018  -0.004  -0.005  -0.006   0.003  -0.019  -0.005   0.051  -0.006   0.001  -0.003  -0.001
  0.002   0.017   2.060  -0.001   0.000  -0.083   0.001  -0.000   0.013   0.011  -0.002  -0.006  -0.005   0.000   0.000   0.000
  0.001   0.014  -0.001   2.060   0.001   0.001  -0.082  -0.001  -0.005   0.010  -0.003   0.009  -0.001  -0.000  -0.000  -0.001
  0.002   0.018   0.000   0.001   2.060  -0.000  -0.001  -0.083   0.007  -0.005  -0.003   0.010   0.001  -0.001  -0.000  -0.000
  0.000  -0.004  -0.083   0.001  -0.000   0.019  -0.000   0.000  -0.007  -0.006   0.000   0.004   0.001  -0.001  -0.001  -0.000
  0.000  -0.005   0.001  -0.082  -0.001  -0.000   0.018   0.001   0.003  -0.004   0.002  -0.005   0.000   0.001  -0.001   0.000
  0.000  -0.006  -0.000  -0.001  -0.083   0.000   0.001   0.019  -0.003   0.003   0.001  -0.006   0.000  -0.000   0.001   0.000
  0.000   0.003   0.013  -0.005   0.007  -0.007   0.003  -0.003   0.785   0.054   0.004  -0.011  -0.023   0.155   0.012   0.001
  0.001  -0.019   0.011   0.010  -0.005  -0.006  -0.004   0.003   0.054   0.782   0.008   0.007   0.007   0.012   0.155   0.001
  0.000  -0.005  -0.002  -0.003  -0.003   0.000   0.002   0.001   0.004   0.008   0.272  -0.012   0.001   0.001   0.002   0.049
 -0.000   0.051  -0.006   0.009   0.010   0.004  -0.005  -0.006  -0.011   0.007  -0.012   0.778   0.001  -0.002   0.002  -0.002
 -0.000  -0.006  -0.005  -0.001   0.001   0.001   0.000   0.000  -0.023   0.007   0.001   0.001   0.275  -0.005   0.002   0.000
  0.000   0.001   0.000  -0.000  -0.001  -0.001   0.001  -0.000   0.155   0.012   0.001  -0.002  -0.005   0.033   0.003   0.000
 -0.000  -0.003   0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.012   0.155   0.002   0.002   0.002   0.003   0.032   0.000
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001   0.001   0.049  -0.002   0.000   0.000   0.000   0.009
  0.001   0.010  -0.000  -0.000  -0.000   0.001  -0.001  -0.001  -0.002   0.002  -0.002   0.153   0.001  -0.000   0.001  -0.001
  0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005   0.002   0.000   0.001   0.049  -0.001   0.000   0.000
  0.001   0.046   0.255   0.010  -0.028  -0.165  -0.000   0.014   0.085   0.070  -0.009  -0.023   0.021   0.017   0.013  -0.001
 -0.000  -0.129   0.042   0.008  -0.008  -0.048  -0.008   0.006   0.219   0.205   0.040   0.103   0.067   0.045   0.044   0.008
 -0.003   0.053   0.187  -0.019   0.008  -0.126   0.000  -0.004   0.031   0.009   0.027  -0.013  -0.008   0.005   0.001   0.004
  0.002  -0.141   0.022  -0.326  -0.030  -0.011   0.211   0.031   0.107  -0.058   0.056  -0.107   0.004   0.023  -0.008   0.010
  0.002   0.051   0.006  -0.004   0.187  -0.004  -0.007  -0.125   0.034  -0.013   0.048   0.013   0.000   0.005  -0.003   0.009
  0.002  -0.010   0.034   0.003  -0.002  -0.009   0.003  -0.002   0.059  -0.014   0.001  -0.011   0.061   0.012  -0.003   0.000
  0.001  -0.124  -0.022  -0.018  -0.249   0.017   0.019   0.168  -0.041   0.113   0.041  -0.086   0.064  -0.006   0.024   0.008
 -0.001  -0.056  -0.321  -0.008   0.035   0.187  -0.001  -0.016  -0.094  -0.080   0.010   0.026  -0.023  -0.019  -0.015   0.001
 -0.000   0.140  -0.056  -0.009   0.012   0.053   0.009  -0.007  -0.241  -0.224  -0.045  -0.117  -0.074  -0.049  -0.047  -0.009
  0.003  -0.062  -0.237   0.021  -0.009   0.143  -0.001   0.004  -0.037  -0.010  -0.031   0.015   0.009  -0.006  -0.002  -0.005
 -0.003   0.160  -0.029   0.411   0.041   0.014  -0.240  -0.035  -0.117   0.069  -0.064   0.120  -0.005  -0.025   0.010  -0.011
 -0.002  -0.059  -0.007   0.003  -0.237   0.004   0.007   0.142  -0.041   0.014  -0.053  -0.015   0.001  -0.006   0.003  -0.010
 -0.002   0.011  -0.038  -0.003   0.002   0.010  -0.003   0.002  -0.064   0.013  -0.001   0.013  -0.067  -0.013   0.003  -0.000
 -0.001   0.140   0.027   0.025   0.315  -0.018  -0.021  -0.190   0.047  -0.123  -0.045   0.098  -0.072   0.007  -0.026  -0.008
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.002  -0.002  -0.002  -0.001   0.000   0.000  -0.000   0.000   0.001  -0.000   0.002   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.001   0.000  -0.000  -0.000  -0.000
 -0.000   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.001   0.001   0.000   0.000  -0.000  -0.000
 -0.000   0.001   0.003   0.001  -0.001  -0.000   0.000   0.000  -0.001  -0.001   0.000  -0.002  -0.000  -0.000  -0.000   0.000
 -0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.003  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.000   0.001  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.002   0.000   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.000   0.000   0.000   0.000
  0.000  -0.001   0.002   0.002   0.001  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.001   0.001  -0.000   0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.002   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.001  -0.003  -0.001   0.001   0.000  -0.000  -0.000   0.001   0.001   0.000   0.002   0.000   0.000   0.000   0.000
  0.000  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.003   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.002  -0.000  -0.002   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000  -0.000  -0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -32.97     11.25
 species Ce NT=   1 L=   0     0.990    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.775
 species Ce NT=   1 L=   3     0.984     0.986
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.034   5.848   0.963   0.799   9.643
    2        2.036   5.845   0.969   0.809   9.659
    3        2.035   5.849   0.975   0.808   9.668
    4        2.033   5.847   0.951   0.777   9.607
    5        2.031   5.846   0.914   0.760   9.551
    6        2.029   5.842   0.925   0.769   9.565
    7        2.033   5.847   0.952   0.781   9.613
    8        2.030   5.843   0.941   0.785   9.599
    9        2.062   5.830   1.023   1.451  10.367
   10        2.029   5.841   0.921   0.775   9.566
   11        2.031   5.845   0.942   0.792   9.610
   12        2.032   5.847   0.952   0.797   9.628
   13        2.034   5.849   0.970   0.792   9.644
   14        2.034   5.848   0.958   0.787   9.627
   15        2.034   5.845   0.958   0.791   9.628
   16        2.032   5.844   0.935   0.786   9.597
   17        2.057   5.795   0.882   0.898   9.632
   18        2.032   5.846   0.952   0.784   9.615
   19        2.032   5.848   0.951   0.780   9.612
   20        2.041   5.832   1.015   0.889   9.777
   21        2.042   5.828   1.038   0.860   9.769
   22        2.033   5.847   0.957   0.782   9.619
   23        2.032   5.848   0.957   0.779   9.616
   24        2.032   5.845   0.932   0.757   9.566
   25        2.034   5.849   0.970   0.789   9.642
   26        2.037   5.851   0.993   0.806   9.687
   27        2.032   5.845   0.962   0.777   9.617
   28        2.056   5.829   0.825   0.519   9.229
   29        2.034   5.850   0.960   0.774   9.619
   30        2.030   5.842   0.940   0.775   9.587
   31        2.034   5.849   0.970   0.794   9.647
   32        2.029   5.842   0.931   0.775   9.577
   33        1.577   3.506   0.000   0.000   5.083
   34        1.578   3.534   0.000   0.000   5.112
   35        1.578   3.514   0.000   0.000   5.093
   36        1.578   3.513   0.000   0.000   5.091
   37        1.581   3.530   0.000   0.000   5.111
   38        1.579   3.514   0.000   0.000   5.093
   39        1.578   3.509   0.000   0.000   5.087
   40        1.578   3.509   0.000   0.000   5.087
   41        1.580   3.541   0.000   0.000   5.121
   42        1.579   3.524   0.000   0.000   5.103
   43        1.575   3.502   0.000   0.000   5.078
   44        1.575   3.512   0.000   0.000   5.087
   45        1.580   3.529   0.000   0.000   5.109
   46        1.579   3.500   0.000   0.000   5.079
   47        1.580   3.524   0.000   0.000   5.104
   48        1.578   3.512   0.000   0.000   5.090
   49        1.579   3.520   0.000   0.000   5.098
   50        1.576   3.510   0.000   0.000   5.086
   51        1.577   3.507   0.000   0.000   5.084
   52        1.579   3.511   0.000   0.000   5.090
   53        1.578   3.522   0.000   0.000   5.100
   54        1.578   3.494   0.000   0.000   5.073
   55        1.577   3.503   0.000   0.000   5.081
   56        1.578   3.512   0.000   0.000   5.090
   57        1.578   3.509   0.000   0.000   5.088
   58        1.578   3.521   0.000   0.000   5.099
   59        1.576   3.510   0.000   0.000   5.086
   60        1.575   3.497   0.000   0.000   5.072
   61        1.577   3.505   0.000   0.000   5.082
   62        1.576   3.508   0.000   0.000   5.084
   63        1.578   3.479   0.000   0.000   5.057
   64        1.580   3.501   0.000   0.000   5.081
   65        1.579   3.513   0.000   0.000   5.092
   66        1.578   3.514   0.000   0.000   5.091
   67        1.577   3.516   0.000   0.000   5.093
   68        1.578   3.469   0.000   0.000   5.047
   69        1.576   3.506   0.000   0.000   5.083
   70        1.579   3.519   0.000   0.000   5.098
   71        1.573   3.463   0.000   0.000   5.035
   72        1.574   3.445   0.000   0.000   5.019
   73        1.578   3.504   0.000   0.000   5.082
   74        1.578   3.515   0.000   0.000   5.093
   75        1.579   3.521   0.000   0.000   5.100
   76        1.579   3.521   0.000   0.000   5.100
   77        1.576   3.507   0.000   0.000   5.082
   78        1.578   3.512   0.000   0.000   5.090
   79        1.578   3.518   0.000   0.000   5.095
   80        1.583   3.533   0.000   0.000   5.116
   81        1.579   3.515   0.000   0.000   5.094
   82        1.581   3.532   0.000   0.000   5.113
   83        1.574   3.478   0.000   0.000   5.052
   84        1.579   3.522   0.000   0.000   5.102
   85        1.577   3.508   0.000   0.000   5.085
   86        1.578   3.516   0.000   0.000   5.094
   87        1.578   3.516   0.000   0.000   5.094
   88        1.576   3.504   0.000   0.000   5.080
   89        1.580   3.532   0.000   0.000   5.113
   90        1.581   3.525   0.000   0.000   5.106
   91        1.582   3.549   0.000   0.000   5.131
   92        1.578   3.518   0.000   0.000   5.096
   93        1.579   3.508   0.000   0.000   5.087
   94        1.577   3.510   0.000   0.000   5.088
   95        1.578   3.514   0.000   0.000   5.092
--------------------------------------------------
tot        164.549 408.170  30.486  25.798 629.003



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000  -0.000   0.001   0.021   0.022
    2        0.001  -0.001   0.001   0.043   0.043
    3        0.000  -0.000   0.001   0.020   0.021
    4        0.000  -0.000   0.000   0.013   0.013
    5       -0.000  -0.002   0.001   0.069   0.067
    6       -0.000  -0.001   0.001   0.023   0.023
    7        0.000  -0.000   0.000   0.003   0.003
    8        0.000  -0.001   0.001   0.029   0.029
    9       -0.003  -0.001  -0.002   0.473   0.467
   10        0.000  -0.001   0.001   0.027   0.027
   11        0.000  -0.000   0.001   0.025   0.026
   12        0.000  -0.001   0.001   0.041   0.041
   13        0.000  -0.000   0.000   0.006   0.006
   14        0.000  -0.000   0.000   0.003   0.004
   15        0.000  -0.000   0.000   0.002   0.002
   16        0.000  -0.001   0.001   0.055   0.055
   17       -0.000   0.003  -0.037  -0.519  -0.554
   18       -0.000  -0.000  -0.000   0.003   0.002
   19        0.000  -0.000   0.001   0.019   0.019
   20       -0.001  -0.001  -0.013  -0.120  -0.135
   21       -0.001  -0.001  -0.009  -0.047  -0.058
   22        0.000  -0.000   0.000   0.005   0.005
   23       -0.000  -0.000   0.000   0.012   0.012
   24       -0.000  -0.001  -0.000   0.021   0.020
   25       -0.000  -0.000   0.000   0.004   0.004
   26       -0.000  -0.000  -0.000   0.000   0.000
   27        0.000  -0.000   0.000   0.004   0.004
   28       -0.005   0.009   0.008  -0.000   0.013
   29        0.000  -0.001   0.000   0.022   0.021
   30        0.000  -0.000   0.000   0.005   0.005
   31        0.000  -0.000   0.000   0.003   0.003
   32       -0.000  -0.000   0.000   0.005   0.005
   33       -0.000  -0.003   0.000   0.000  -0.003
   34       -0.000   0.001   0.000   0.000   0.001
   35        0.000  -0.000   0.000   0.000   0.000
   36       -0.000  -0.000   0.000   0.000  -0.000
   37       -0.000  -0.001   0.000   0.000  -0.001
   38       -0.000  -0.001   0.000   0.000  -0.002
   39       -0.000  -0.001   0.000   0.000  -0.001
   40       -0.000  -0.001   0.000   0.000  -0.001
   41       -0.000  -0.004   0.000   0.000  -0.005
   42       -0.000  -0.001   0.000   0.000  -0.002
   43       -0.000  -0.001   0.000   0.000  -0.001
   44        0.000   0.001   0.000   0.000   0.001
   45       -0.000  -0.004   0.000   0.000  -0.004
   46       -0.000  -0.004   0.000   0.000  -0.004
   47       -0.000  -0.003   0.000   0.000  -0.003
   48       -0.000  -0.001   0.000   0.000  -0.001
   49       -0.000  -0.002   0.000   0.000  -0.002
   50       -0.000  -0.003   0.000   0.000  -0.003
   51       -0.000  -0.001   0.000   0.000  -0.001
   52       -0.000  -0.001   0.000   0.000  -0.001
   53       -0.000  -0.004   0.000   0.000  -0.004
   54       -0.000  -0.005   0.000   0.000  -0.005
   55       -0.000  -0.000   0.000   0.000  -0.000
   56        0.000  -0.001   0.000   0.000  -0.001
   57       -0.000  -0.001   0.000   0.000  -0.001
   58       -0.000  -0.002   0.000   0.000  -0.002
   59       -0.000  -0.002   0.000   0.000  -0.002
   60        0.000   0.003   0.000   0.000   0.004
   61       -0.000  -0.002   0.000   0.000  -0.002
   62       -0.000  -0.003   0.000   0.000  -0.003
   63       -0.000  -0.005   0.000   0.000  -0.005
   64       -0.000  -0.002   0.000   0.000  -0.003
   65       -0.000  -0.003   0.000   0.000  -0.004
   66       -0.000  -0.003   0.000   0.000  -0.003
   67       -0.000  -0.004   0.000   0.000  -0.004
   68       -0.000  -0.005   0.000   0.000  -0.005
   69       -0.000  -0.002   0.000   0.000  -0.002
   70       -0.000  -0.001   0.000   0.000  -0.001
   71       -0.000  -0.002   0.000   0.000  -0.002
   72       -0.000  -0.005   0.000   0.000  -0.005
   73       -0.000  -0.001   0.000   0.000  -0.001
   74       -0.000  -0.002   0.000   0.000  -0.002
   75       -0.000  -0.002   0.000   0.000  -0.002
   76       -0.000  -0.002   0.000   0.000  -0.002
   77        0.001   0.018   0.000   0.000   0.018
   78       -0.000  -0.001   0.000   0.000  -0.001
   79        0.000   0.008   0.000   0.000   0.009
   80       -0.000   0.001   0.000   0.000   0.001
   81       -0.000  -0.001   0.000   0.000  -0.001
   82        0.000   0.002   0.000   0.000   0.002
   83        0.000   0.003   0.000   0.000   0.004
   84       -0.000   0.001   0.000   0.000   0.001
   85       -0.000  -0.001   0.000   0.000  -0.001
   86       -0.000  -0.002   0.000   0.000  -0.003
   87       -0.000  -0.002   0.000   0.000  -0.002
   88       -0.000  -0.001   0.000   0.000  -0.001
   89       -0.000  -0.005   0.000   0.000  -0.005
   90       -0.000  -0.003   0.000   0.000  -0.004
   91       -0.000  -0.004   0.000   0.000  -0.004
   92       -0.000  -0.002   0.000   0.000  -0.002
   93       -0.000  -0.002   0.000   0.000  -0.002
   94       -0.000  -0.001   0.000   0.000  -0.001
   95       -0.000  -0.001   0.000   0.000  -0.001
--------------------------------------------------
tot         -0.011  -0.081  -0.043   0.271   0.135

    CHARGE:  cpu time      0.0755: real time      0.0755
    FORLOC:  cpu time      0.0181: real time      0.0183
    FORHF :  cpu time     55.0545: real time     55.0896
    FORNL :  cpu time      0.6490: real time      0.6507
    STRESS:  cpu time      1.9515: real time      1.9537
    FORCOR:  cpu time      0.2741: real time      0.2748
    FORHAR:  cpu time      0.0267: real time      0.0270
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0015: real time      0.0015

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18320.39788-18324.99907-18300.53630   -16.98389  -106.79084    73.81557
  Hartree  3604.25643  3613.90119  3654.96836    -5.76711   -67.69488    45.16851
  E(xc)   -2771.04226 -2771.09998 -2771.16207     0.02641    -0.09483     0.12611
  Local   -1521.40428 -1526.80989 -1592.36531    23.02530   178.49851  -120.69887
  n-local   715.78050   716.93931   718.42831     0.68602     0.22025    -0.17508
  augment  -575.79815  -575.91290  -576.62488    -1.43341    -1.57448     0.23196
  Kinetic 15529.46022 15527.74181 15522.71760    -1.53420    -3.55339     0.11100
  Fock     -976.04784  -974.93863  -972.98513     2.75934     2.69471    -1.66254
  -------------------------------------------------------------------------------------
  Total      44.97883    44.99392    42.61268     0.77847     1.70504    -3.08333
  in kB      58.31153    58.33110    55.24400     1.00922     2.21045    -3.99729
  external pressure =       57.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.469E+01 -.194E+02 -.223E+02   -.438E+01 0.223E+02 0.253E+02   0.549E+00 0.478E+00 0.546E+00   -.952E+00 -.387E+01 -.375E+01
   0.111E+02 -.152E+02 -.185E+02   -.144E+02 0.154E+02 0.223E+02   -.285E-01 -.129E+00 -.252E+00   0.356E+01 0.723E-01 -.359E+01
   0.219E+02 -.177E+02 0.975E+01   -.252E+02 0.214E+02 -.102E+02   -.387E+00 -.649E-01 -.404E+00   0.395E+01 -.411E+01 0.502E+00
   -.237E+02 0.334E+01 -.143E+02   0.226E+02 -.219E+01 0.154E+02   0.694E-01 -.430E+00 0.875E-01   0.904E+00 -.956E+00 -.825E+00
   -.102E+02 -.596E+02 -.575E+02   0.137E+02 0.592E+02 0.608E+02   -.312E+00 -.176E+00 -.232E+00   -.326E+01 0.743E+00 -.301E+01
   0.610E+02 0.168E+01 -.634E+02   -.593E+02 -.549E+01 0.667E+02   0.216E+00 0.537E+00 -.584E+00   -.177E+01 0.376E+01 -.283E+01
   0.354E+01 0.246E+02 -.421E+01   -.439E+01 -.249E+02 0.529E+01   0.353E+00 0.311E+00 -.395E+00   0.679E+00 -.219E+00 -.670E+00
   -.183E+02 -.414E+02 -.735E+01   0.220E+02 0.463E+02 0.592E+01   -.565E-01 0.734E+00 -.452E+00   -.358E+01 -.571E+01 0.169E+01
   0.131E+03 -.162E+03 -.128E+03   -.131E+03 0.161E+03 0.127E+03   -.208E-01 0.106E+01 0.163E+01   0.156E+00 0.124E+00 -.403E+00
   0.406E+02 0.287E+02 -.817E+01   -.435E+02 -.318E+02 0.779E+01   0.218E-02 -.951E-01 -.492E+00   0.312E+01 0.360E+01 0.865E+00
   0.558E+02 -.414E+02 0.167E+02   -.530E+02 0.469E+02 -.203E+02   -.662E+00 0.316E+00 0.421E+00   -.213E+01 -.566E+01 0.352E+01
   0.418E+02 -.574E+02 0.282E+02   -.450E+02 0.569E+02 -.319E+02   -.981E-01 0.197E+00 0.481E+00   0.329E+01 0.547E+00 0.339E+01
   0.924E+01 0.107E+02 -.126E+02   -.102E+02 -.956E+01 0.130E+02   -.527E-01 -.503E+00 0.349E+00   0.846E+00 -.106E+01 -.577E+00
   -.488E+02 -.408E+01 -.361E+02   0.477E+02 0.400E+01 0.367E+02   0.374E+00 0.235E+00 0.367E+00   0.134E+01 0.982E+00 -.190E+00
   0.669E+01 0.669E+02 -.414E+02   -.585E+01 -.665E+02 0.417E+02   -.671E+00 -.461E+00 0.355E+00   -.767E+00 -.638E+00 -.193E+00
   -.362E+02 -.445E+02 -.342E+02   0.361E+02 0.443E+02 0.329E+02   -.727E+00 0.722E-01 0.932E+00   0.803E+00 0.664E+00 0.989E-01
   -.225E+03 0.114E+03 -.935E+02   0.225E+03 -.119E+03 0.908E+02   0.288E+01 -.347E+00 -.843E-01   -.242E+01 0.553E+01 0.176E+01
   0.523E+02 0.765E+02 -.354E+01   -.500E+02 -.763E+02 0.109E+01   -.733E-02 0.253E+00 0.458E+00   -.257E+01 -.609E+00 0.173E+01
   -.329E+02 -.177E+01 0.933E+01   0.302E+02 0.422E+01 -.987E+01   0.298E+00 0.100E+00 -.178E+00   0.203E+01 -.303E+01 0.749E+00
   -.124E+03 -.156E+03 0.131E+03   0.126E+03 0.156E+03 -.133E+03   0.722E+00 0.134E+01 -.802E+00   -.335E+01 -.624E+00 0.335E+01
   0.128E+03 0.164E+03 0.151E+03   -.126E+03 -.166E+03 -.152E+03   -.658E+00 -.270E+01 -.130E+01   -.158E+01 0.472E+01 0.272E+01
   -.495E+01 0.318E+02 -.389E+01   0.429E+01 -.317E+02 0.296E+01   -.848E-01 -.235E+00 0.309E+00   0.898E+00 -.106E+00 0.699E+00
   -.124E+02 -.342E+01 0.110E+02   0.133E+02 0.605E+01 -.885E+01   0.176E+00 -.191E+00 -.228E+00   -.867E+00 -.276E+01 -.160E+01
   0.509E+02 -.409E+02 0.493E+02   -.498E+02 0.406E+02 -.487E+02   -.633E+00 0.771E-01 -.362E+00   -.561E+00 0.155E+00 -.545E-01
   0.240E+02 -.985E+01 0.129E+02   -.241E+02 0.899E+01 -.116E+02   -.180E+00 0.358E+00 -.605E+00   0.699E+00 0.105E+01 -.611E+00
   -.443E+02 0.487E+02 -.169E+02   0.425E+02 -.493E+02 0.138E+02   0.373E+00 -.611E+00 0.779E+00   0.255E+01 -.693E+00 0.191E+01
   -.658E+02 0.926E+01 0.557E+02   0.634E+02 -.109E+02 -.558E+02   0.764E+00 0.998E-01 -.714E+00   0.213E+01 0.249E+01 0.150E+00
   -.268E+01 0.740E+02 0.463E+02   0.304E+01 -.735E+02 -.462E+02   -.110E+00 -.465E+00 -.200E+00   -.858E+00 -.810E+00 -.161E+00
   -.334E+02 -.113E+02 0.135E+02   0.325E+02 0.120E+02 -.127E+02   0.168E+00 -.424E+00 -.160E+00   0.550E+00 0.291E-01 -.147E+00
   -.269E+02 0.248E+02 0.417E+02   0.275E+02 -.268E+02 -.398E+02   0.627E-01 -.382E+00 -.129E+00   -.585E+00 0.284E+01 -.158E+01
   0.201E+02 0.249E+02 0.803E+01   -.178E+02 -.248E+02 -.554E+01   0.785E-01 -.210E-01 -.162E+00   -.231E+01 -.359E+00 -.196E+01
   -.109E+02 0.215E+02 0.111E+02   0.882E+01 -.219E+02 -.858E+01   -.357E+00 0.109E+00 -.288E+00   0.235E+01 -.781E-01 -.216E+01
   -.173E+02 0.485E+01 0.227E+02   0.179E+02 -.685E+01 -.251E+02   -.159E+01 0.647E+00 0.119E+01   0.125E+01 0.105E+01 0.652E+00
   -.400E+02 0.109E+02 -.963E+01   0.325E+02 -.100E+02 0.872E+01   0.252E+01 -.337E+01 -.945E+00   0.531E+01 0.254E+01 0.213E+01
   -.579E+02 -.905E+01 0.369E+02   0.605E+02 0.789E+01 -.387E+02   -.166E+01 -.702E+00 0.124E+01   -.560E+00 0.136E+01 0.682E+00
   0.341E+02 0.466E+02 0.159E+02   -.343E+02 -.474E+02 -.167E+02   -.374E-01 -.681E+00 0.224E+00   0.437E+00 0.148E+01 0.595E+00
   0.201E+01 0.406E+01 -.218E+02   -.423E+01 -.287E+01 0.229E+02   0.829E+00 -.153E+00 -.129E+01   0.112E+01 -.832E+00 0.904E+00
   -.359E+02 -.337E+02 0.133E+02   0.374E+02 0.355E+02 -.144E+02   -.153E+00 0.102E+00 0.935E+00   -.141E+01 -.188E+01 0.298E+00
   0.234E+02 0.529E+01 0.398E+02   -.221E+02 -.666E+01 -.415E+02   -.140E+01 0.937E+00 0.549E+00   0.405E+00 0.390E+00 0.121E+01
   -.169E+01 -.125E+02 -.584E+01   -.345E+00 0.135E+02 0.826E+01   0.110E+01 -.137E+01 -.201E+01   0.882E+00 0.643E+00 -.268E+00
   -.352E+01 0.111E+02 0.119E+02   -.126E+01 -.661E+01 -.822E+01   0.744E+00 -.135E+00 -.272E-01   0.398E+01 -.440E+01 -.369E+01
   -.867E+01 -.846E+01 -.584E+01   0.890E+01 0.919E+01 0.570E+01   -.113E+01 -.102E+01 0.934E+00   0.925E+00 0.250E+00 -.891E+00
   -.115E+02 0.439E+01 -.101E+02   0.106E+02 -.432E+01 0.116E+02   0.334E+00 -.537E+00 -.118E+01   0.438E+00 0.516E+00 -.759E+00
   -.653E+02 -.147E+02 -.234E+02   0.665E+02 0.145E+02 0.222E+02   -.159E+01 -.237E+01 0.330E-01   0.381E+00 0.198E+01 0.648E+00
   0.152E+02 0.201E+02 -.126E+01   -.105E+02 -.175E+02 -.278E+01   -.855E-01 0.234E+01 -.802E-01   -.467E+01 -.499E+01 0.446E+01
   0.335E+02 -.347E+02 -.349E+01   -.387E+02 0.407E+02 -.116E+01   -.163E-01 -.342E+00 -.114E+01   0.505E+01 -.522E+01 0.565E+01
   0.271E+02 0.277E+02 0.408E+02   -.244E+02 -.306E+02 -.399E+02   0.971E+00 -.687E+00 0.138E+01   -.376E+01 0.374E+01 -.280E+01
   0.709E+01 0.783E+01 -.311E+01   -.632E+01 -.754E+01 0.432E+01   -.482E+00 0.719E+00 -.109E+01   -.239E+00 -.951E+00 -.599E-01
   -.144E+02 -.171E+02 0.108E+01   0.144E+02 0.179E+02 -.129E+00   -.499E+00 -.431E+00 -.101E+01   0.909E+00 -.311E+00 0.390E+00
   -.168E+01 -.934E+01 -.174E+01   0.381E+01 0.856E+01 0.282E+01   -.896E+00 0.241E+00 -.142E+00   -.101E+01 0.481E+00 -.747E+00
   0.173E+02 0.216E+02 -.161E+02   -.180E+02 -.229E+02 0.178E+02   0.765E+00 0.421E+00 -.924E+00   -.132E+00 0.411E+00 -.540E+00
   0.936E+01 0.222E+01 -.348E+00   -.122E+02 -.842E+00 0.128E+01   0.192E+01 -.781E+00 -.476E+00   0.735E+00 -.410E+00 -.466E+00
   -.117E+02 -.193E+02 -.541E+01   0.116E+02 0.208E+02 0.607E+01   0.658E-01 -.142E+01 -.188E+00   0.213E-01 -.833E-01 -.414E+00
   0.344E+02 -.925E+01 -.423E+02   -.390E+02 0.411E+01 0.468E+02   0.813E-01 -.544E+00 -.183E+00   0.417E+01 0.534E+01 -.391E+01
   0.706E+01 0.268E+02 -.155E+02   -.694E+01 -.279E+02 0.157E+02   -.166E+01 0.226E+00 -.854E-01   0.653E+00 0.296E+00 0.152E+00
   -.714E+01 -.386E+01 -.188E+01   0.549E+01 0.481E+01 0.473E+00   0.130E+01 0.837E+00 0.112E+01   0.254E+00 -.810E+00 0.362E+00
   -.169E+02 -.262E+02 0.385E+02   0.195E+02 0.270E+02 -.416E+02   -.202E+01 0.710E+00 0.112E+01   -.419E+00 -.152E+01 0.164E+01
   0.200E+02 0.657E+01 0.318E+01   -.206E+02 -.586E+01 -.225E+01   0.127E+01 0.224E+00 -.557E-01   -.102E+01 -.807E+00 -.104E+01
   0.694E+01 -.594E+01 -.412E+01   -.720E+01 0.566E+01 0.578E+01   0.272E+00 0.702E+00 0.100E+00   0.110E+00 -.437E+00 -.162E+01
   0.164E+02 0.742E+02 -.381E+02   -.158E+02 -.770E+02 0.368E+02   0.247E+01 0.239E+01 -.474E+00   -.257E+01 0.374E+00 0.132E+01
   0.204E+02 0.121E+02 -.139E+02   -.220E+02 -.111E+02 0.150E+02   0.105E+01 0.425E+00 -.299E+00   0.412E+00 -.156E+01 -.477E+00
   -.108E+02 -.139E+02 -.177E+02   0.998E+01 0.140E+02 0.194E+02   -.636E+00 0.633E+00 -.615E+00   0.166E+01 -.756E+00 -.557E+00
   0.219E+02 -.253E+02 -.220E+02   -.163E+02 0.303E+02 0.259E+02   0.147E+01 0.434E+00 0.152E+01   -.711E+01 -.546E+01 -.570E+01
   -.253E+01 -.772E+01 0.254E+01   -.131E+01 0.119E+02 0.185E+01   -.248E+01 0.188E+01 0.227E+01   0.658E+01 -.641E+01 -.691E+01
   0.105E+02 -.794E+00 -.195E+02   -.136E+02 -.801E+00 0.194E+02   0.958E+00 0.551E+00 0.118E+00   0.154E+01 0.909E+00 -.413E-01
   -.947E+01 -.345E+02 0.423E+01   0.791E+01 0.359E+02 -.459E+01   0.118E+00 -.259E+00 -.369E+00   0.160E+01 -.781E+00 0.876E+00
   -.300E+02 -.145E+02 -.232E+02   0.319E+02 0.144E+02 0.244E+02   -.115E+01 0.588E+00 -.993E-02   -.466E+00 -.384E+00 -.798E+00
   0.474E+02 -.584E+02 -.108E+03   -.439E+02 0.541E+02 0.117E+03   0.327E+01 -.233E+01 -.139E+01   -.739E+01 0.716E+01 -.638E+01
   0.187E+02 0.273E+02 -.164E+02   -.179E+02 -.287E+02 0.160E+02   -.968E+00 0.276E+00 0.895E+00   0.135E+00 0.944E+00 -.239E+00
   -.475E+01 0.422E-02 0.125E+02   0.361E+01 0.805E+00 -.142E+02   0.261E+00 -.177E+00 0.174E+01   0.811E+00 -.542E+00 -.156E+00
   0.120E+02 -.897E+02 0.821E+01   -.693E+01 0.955E+02 -.141E+02   0.409E+00 0.896E+00 -.441E+00   -.554E+01 -.625E+01 0.595E+01
   0.967E+02 -.549E+02 -.570E+01   -.103E+03 0.516E+02 0.525E+00   -.428E+00 -.201E+01 -.121E+01   0.609E+01 0.635E+01 0.655E+01
   -.213E+02 0.251E+02 0.933E+01   0.231E+02 -.261E+02 -.106E+02   -.248E+01 0.326E+00 0.704E+00   0.885E+00 0.529E+00 0.605E+00
   0.358E+02 -.282E+02 0.141E+02   -.373E+02 0.293E+02 -.153E+02   0.809E+00 -.245E+00 -.129E+00   0.277E+00 -.474E+00 0.122E+01
   0.124E+02 0.867E+01 0.276E+02   -.151E+02 -.106E+02 -.289E+02   0.186E+01 0.127E+01 0.422E+00   0.820E+00 0.269E+00 0.336E+00
   0.310E+01 -.541E+01 -.154E+02   -.467E+01 0.569E+01 0.175E+02   0.433E+00 0.149E+00 -.799E+00   0.103E+01 -.166E+00 -.719E+00
   -.394E+02 0.192E+02 0.974E+01   0.370E+02 -.173E+02 -.150E+02   0.653E+00 -.881E+00 0.225E+01   0.185E+01 -.756E+00 0.212E+01
   0.394E+01 0.455E+01 -.242E+02   -.160E+01 -.171E+01 0.251E+02   -.121E+01 -.914E+00 -.570E+00   -.136E+01 -.176E+01 -.544E-01
   -.688E+02 -.712E+01 -.447E+01   0.672E+02 0.308E+01 0.701E+01   0.170E+01 -.329E-01 -.780E+00   -.290E+00 0.357E+01 -.116E+01
   0.528E+02 0.757E+02 0.496E+02   -.479E+02 -.780E+02 -.544E+02   0.755E+00 -.295E+01 0.763E+00   -.672E+01 0.476E+01 0.286E+01
   0.133E+02 -.658E+01 0.118E+02   -.125E+02 0.100E+02 -.138E+02   -.822E+00 -.117E+01 0.928E+00   0.629E-01 -.165E+01 0.109E+01
   -.622E+00 -.586E+00 -.375E+01   -.116E+01 -.939E+00 0.592E+01   0.227E+01 0.270E+01 -.277E+01   -.880E+00 -.150E+01 0.104E+01
   0.122E+02 -.148E+02 0.813E+02   -.119E+02 0.136E+02 -.823E+02   0.152E+00 -.570E+00 -.126E+01   -.556E+00 0.179E+01 0.215E+01
   -.233E+01 0.492E+01 0.151E+01   0.512E+01 -.340E+01 0.527E+00   -.243E+01 -.231E+01 -.199E+01   -.121E+00 0.959E+00 0.137E+00
   -.181E+02 0.273E+02 -.110E+01   0.180E+02 -.282E+02 0.200E+01   -.562E+00 0.107E+01 -.607E+00   0.986E+00 -.721E+00 -.316E+00
   0.610E+01 -.254E+02 0.109E+01   -.496E+01 0.267E+02 -.849E-01   -.791E-01 -.765E+00 0.884E-01   -.130E+01 -.307E+00 -.138E+01
   0.275E+02 -.364E+01 -.137E+02   -.283E+02 0.250E+01 0.165E+02   0.775E+00 0.299E+00 -.868E+00   -.438E-01 0.703E+00 -.154E+01
   -.961E+01 -.321E+01 0.194E+01   0.960E+01 0.332E+01 -.146E+01   -.521E+00 -.252E+00 -.772E-01   0.556E+00 0.416E+00 -.537E+00
   -.299E+02 0.248E+02 -.103E+02   0.267E+02 -.229E+02 0.679E+01   -.275E+00 0.233E+01 -.514E+00   0.364E+01 -.412E+01 0.436E+01
   -.310E+02 0.214E+02 0.355E+02   0.279E+02 -.263E+02 -.351E+02   -.554E+00 0.482E+00 0.322E+01   0.385E+01 0.409E+01 -.354E+01
   0.697E+01 0.435E+00 0.114E+02   -.126E+01 0.502E+01 -.667E+01   -.402E+00 -.357E+00 -.820E+00   -.518E+01 -.480E+01 -.380E+01
   -.277E+02 0.197E+01 -.108E+02   0.281E+02 -.326E+01 0.111E+02   -.291E+00 0.837E+00 -.626E-01   0.193E+00 0.558E-01 -.368E+00
   0.348E+01 0.280E+02 -.149E+01   -.195E+01 -.291E+02 -.380E+00   -.528E+00 0.324E+00 0.230E+01   -.859E+00 0.518E+00 -.709E+00
   -.391E+01 -.190E+01 0.102E+00   0.478E+01 0.291E+01 0.438E+00   -.953E+00 -.192E+00 0.899E-01   -.666E-02 -.661E+00 -.636E+00
   -.948E+01 0.206E+02 -.472E+01   0.989E+01 -.218E+02 0.639E+01   -.888E+00 0.172E+01 -.880E+00   0.293E+00 -.540E+00 -.920E+00
 -----------------------------------------------------------------------------------------------
   -.114E+02 0.157E+02 0.957E+01   0.178E-14 -.224E-12 0.458E-12   0.275E+01 -.322E+01 -.291E+01   0.895E+01 -.124E+02 -.496E+01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39972      0.03329     -0.06401         0.085126     -0.450706     -0.054198
      8.06632      2.71534     -0.07241         0.194957      0.099086     -0.155882
      8.08322      0.04466      2.60682         0.123732     -0.558726     -0.522559
      0.04470      0.06512     10.61643        -0.179519     -0.366325      0.380538
      2.71084      2.73494     -0.00289        -0.229604      0.127918      0.073133
      5.34118      5.36039      0.04864         0.174562      0.671052     -0.296853
      8.06241      8.09880     10.68946         0.286191     -0.194744     -0.113387
      2.69496     10.69420      2.65958         0.003846      0.130831     -0.362598
      5.43151      2.56148      2.56466         0.089014      0.473962      0.294975
      8.08129      5.37723      2.66681         0.251580      0.413983     -0.160348
      5.40505     10.69110      5.30842        -0.186011      0.250172      0.433621
      8.02354      2.66531      5.28359        -0.040242      0.338794      0.291409
      8.07541      0.07071      7.94337        -0.191886     -0.590392      0.288934
     -0.01040      5.36416      0.00744         0.788060      1.240980      0.839211
      2.77579      8.08641      0.04569        -0.806203     -0.820104      0.523286
      0.07025      2.68080      2.61569        -0.168617      0.566367     -0.004637
      2.46996      5.49710      2.93778         0.745951      0.604290     -1.617035
      5.41360      8.02860      2.67045        -0.321675     -0.096129     -0.151632
     -0.01051      0.05999      5.30711        -0.232876     -0.456781     -0.043578
      2.59412      2.58711      5.43693         0.313394      0.807767     -0.203005
      5.43520      5.51198      5.47902        -0.030755     -0.259362      0.188717
      8.06671      8.08731      5.31905         0.132231     -0.303082      0.183958
      2.70199      0.07382      8.06941         0.257405     -0.373761      0.307513
      5.37577      2.71926      7.98883        -0.239072     -0.077826      0.105295
      8.00437      5.37893      8.09391         0.319616      0.679014     -0.065808
     -0.08102      8.21617      2.64564         1.310738     -2.210974     -0.186385
     -0.13044      5.39486      5.47624         0.729525      0.942401     -0.876061
      2.68163      8.19376      5.45699        -0.668745     -0.916185     -0.337275
     -0.01813      2.75456      8.00918        -0.125056      0.134930      0.430705
      2.63808      5.42122      8.08368         0.104794      0.336850      0.174413
      5.38602      8.11785      8.07283         0.140100     -0.292654      0.332681
      0.03466      8.11098      8.07974        -0.229152     -0.389901     -0.012502
      9.32442      4.09463      4.12170         0.034737     -0.213333     -0.327110
      1.16564      6.83509      4.19953         0.724779     -0.404530      0.144994
      1.25670      4.14652      6.72847         0.202401     -0.629607      0.277228
      6.73590      6.60514      3.99031         0.153082     -0.029337      0.023157
      9.37749      9.46728      3.92979        -0.152813      0.189014      0.541568
      1.37626      1.34379      3.94207        -0.064097      0.008512      0.265393
      6.68014      4.04586      6.65551         0.037181      0.108807      0.130804
      9.35034      6.75468      6.72236         0.117599      0.093273     -0.159626
      1.31281      9.53082      6.74215         0.052758     -0.044793     -0.060354
      9.36538      4.03143      9.42831        -0.141664     -0.189361      0.038339
      1.36228      6.76822      9.53339        -0.031879     -0.024770     -0.605715
      1.44349      4.08920      1.41871        -0.182659     -0.958752     -0.543524
      4.04542      9.45168      3.93491        -0.046054      0.314930      0.325556
      6.77090      1.18564      3.99856        -0.234222      0.352350     -0.318700
      4.03966      6.71476      6.95973         0.017597      0.005778     -0.412412
      6.70856      9.39646      6.64760        -0.030754      0.174255     -0.109987
      9.37481      1.41326      6.54946         0.303649      0.027229      0.185360
      3.97409      4.05670      9.28016         0.086662     -0.010108      0.160252
      6.70123      6.79747      9.36725         0.032540     -0.393605      0.079841
      9.45080      9.40297      9.32826         0.116080      0.081742     -0.091239
      1.38571      1.45600      9.31592        -0.029114     -0.268079      0.024022
      6.88042      4.13245      1.20764        -0.388600     -0.448350      0.443541
      9.46856      6.85025      1.24928        -1.158981     -0.508291      0.328879
      1.39115      9.31437      1.29648         0.101606      1.138572      0.230970
      4.01670      1.34779      6.76644        -0.106250      0.072596     -0.160707
      4.09992      9.42911      9.38828        -0.184245      0.168467     -0.181672
      6.72845      1.40724      9.29748         0.156652      0.092457      0.151679
      3.96258      6.67782      1.58387         0.849828      0.257173     -0.605289
      6.76995      9.45621      1.27066        -0.039651     -0.049776      0.234418
      9.37443      1.39945      1.15799         0.162186      0.118724      0.383584
      3.98001      1.29249      1.35846         0.271687     -0.023565     -0.022032
      6.71314      1.40206      1.26730        -0.120762     -0.039482      0.090421
      9.52784      4.06870      1.40683        -0.519328     -0.053969     -0.075544
      9.41287      1.36111      3.88255         0.191766      0.362914      0.079143
      1.31016      1.33311      1.23821         0.182413      0.135354      0.347549
      4.18159      3.90701      1.28450        -0.102322      0.187117      0.606558
      6.72545      6.76707      1.28338        -0.160349     -0.172264      0.375466
      9.42649      9.51049      1.24332        -0.029372      0.065434      0.189043
      4.06544      1.43016      4.10009        -0.044382      0.565243     -0.444315
      6.61451      3.83492      3.93635        -0.588798      0.824206     -0.025482
      9.33318      6.77774      3.97583        -0.257318     -0.105171      0.126981
      6.72214      1.32811      6.64904        -0.297203      0.313863     -0.128989
      9.30180      4.06482      6.82145         0.248467     -0.163038     -0.522765
      9.44148      1.33107      9.20342        -0.042173      0.288804      0.398850
      1.26218      6.70764      1.55613         0.237922      0.113157     -0.563895
      4.15045      9.37711      1.28342        -0.434166      0.037499      0.225983
      1.32382      4.00714      4.09477         0.009140     -0.518816      0.498803
      4.20845      6.88967      4.38308        -0.881509     -0.981723     -1.153968
      6.74168      9.27403      3.96213        -0.153274      0.454499      0.118575
      1.32069      1.40325      6.66518        -0.058198      0.086846      0.029193
      3.99026      4.04030      6.48103        -0.130770     -0.001047     -0.278125
      6.72131      6.76601      6.70241        -0.131073     -0.182111     -0.121594
      9.36858      9.48756      6.63398         0.280405     -0.309898     -0.116412
      4.07884      1.38295      9.44010        -0.247042      0.114123     -0.289467
      6.64456      4.07879      9.31607         0.040219     -0.099770      0.241601
      9.39955      6.67432      9.36623        -0.054280      0.241448     -0.150218
      1.32320      9.45040      3.98855         0.133866      0.476684      0.238568
      1.31394      6.82181      6.79162         0.061433     -0.219861      0.556445
      4.04590      9.43505      6.71791         0.071587      0.248219     -0.055277
      1.28438      4.09602      9.40742         0.248939     -0.284938     -0.050192
      4.04399      6.75019      9.54972         0.070595     -0.222802      0.057806
      6.78681      9.45976      9.32664        -0.234767      0.138985      0.002282
      1.45035      9.44899      9.40141        -0.321118      0.232135     -0.262884
 -----------------------------------------------------------------------------------
    total drift:                                0.261319     -0.030069      0.456623


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1018.48509360 eV

  energy  without entropy=    -1018.48509049  energy(sigma->0) =    -1018.48509204

 d Force = 0.2375486E-01[ 0.204E-01, 0.271E-01]  d Energy =-0.1520810E+01 0.154E+01
 d Force = 0.6670257E+01[ 0.635E+01, 0.699E+01]  d Ewald  = 0.6669657E+01 0.600E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9826: real time      3.9846


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0318: real time      0.0744
    FEWALD:  cpu time      0.0061: real time      0.0063

 real space projection operators:
  total allocation   :      64587.19 KBytes
  max/ min on nodes  :       4801.38       3682.88

    ORTHCH:  cpu time      0.2124: real time      0.2124
     LOOP+:  cpu time   1321.1316: real time   1322.5181


--------------------------------------- Ionic step       23  -------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2711: real time      0.2711
    SETDIJ:  cpu time      3.6933: real time      3.6951
     EDDAV:  cpu time     26.9337: real time     26.9536
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9789: real time     31.0007

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1909062E-01  (-0.4006784E+01)
 number of electron     762.0000031 magnetization       0.0000000
 augmentation part      -16.4451330 magnetization       0.2193085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.92698094
  -exchange      EXHF   =      2069.40602846
  -V(xc)+E(xc)   XCENC  =      1528.97018836
  PAW double counting   =     61323.46609410   -60714.63148763
  entropy T*S    EENTRO =        -0.00017781
  eigenvalues    EBANDS =     -4696.14499969
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.32442758 eV

  energy without entropy =    -1017.32424977  energy(sigma->0) =    -1017.32433868
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2954
    SETDIJ:  cpu time      3.6977: real time      3.6996
     EDDAV:  cpu time     27.6251: real time     27.6452
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.6838: real time     31.7211

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.1539048E+01  (-0.7266022E+00)
 number of electron     762.0000027 magnetization       0.0000000
 augmentation part      -16.3881009 magnetization       0.2236772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10855.29083028
  -exchange      EXHF   =      2068.47026994
  -V(xc)+E(xc)   XCENC  =      1528.83945795
  PAW double counting   =     61310.01005954   -60700.89648434
  entropy T*S    EENTRO =        -0.00703606
  eigenvalues    EBANDS =     -4698.52582004
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.86347573 eV

  energy without entropy =    -1018.85643967  energy(sigma->0) =    -1018.85995770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2952
    SETDIJ:  cpu time      3.6969: real time      3.6987
     EDDAV:  cpu time     27.2240: real time     27.2427
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2827: real time     31.3179

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1793444E+01  (-0.1412269E+01)
 number of electron     762.0000025 magnetization       0.0000000
 augmentation part      -16.2152887 magnetization       0.1377624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.30233698
  -exchange      EXHF   =      2070.12850324
  -V(xc)+E(xc)   XCENC  =      1529.26973249
  PAW double counting   =     61302.30503222   -60693.62275307
  entropy T*S    EENTRO =        -0.02102849
  eigenvalues    EBANDS =     -4697.36408896
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.07003198 eV

  energy without entropy =    -1017.04900349  energy(sigma->0) =    -1017.05951773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2952
    SETDIJ:  cpu time      3.6966: real time      3.6987
     EDDAV:  cpu time     27.5665: real time     27.5865
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.6231: real time     31.6611

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2325190E+01  (-0.1167894E+01)
 number of electron     762.0000024 magnetization       0.0000001
 augmentation part      -16.4112315 magnetization       0.2087504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10854.85491830
  -exchange      EXHF   =      2067.59222491
  -V(xc)+E(xc)   XCENC  =      1528.70535541
  PAW double counting   =     61295.30038814   -60686.79310124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.88207859
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.39522211 eV

  energy without entropy =    -1019.39522211  energy(sigma->0) =    -1019.39522211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2951
    SETDIJ:  cpu time      3.7309: real time      3.7328
     EDDAV:  cpu time     26.9699: real time     26.9890
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0604: real time     31.0970

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1549592E+01  (-0.1090071E+01)
 number of electron     762.0000024 magnetization       0.0000000
 augmentation part      -16.3637412 magnetization       0.1722609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.08823187
  -exchange      EXHF   =      2070.03748378
  -V(xc)+E(xc)   XCENC  =      1529.04071993
  PAW double counting   =     61292.98553248   -60684.32449323
  entropy T*S    EENTRO =        -0.00000110
  eigenvalues    EBANDS =     -4698.03354805
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.84563048 eV

  energy without entropy =    -1017.84562938  energy(sigma->0) =    -1017.84562993
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2935: real time      0.2936
    SETDIJ:  cpu time      3.6938: real time      3.6958
     EDDAV:  cpu time     27.3277: real time     27.3448
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3944: real time     31.4137

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.1304941E+01  (-0.9295897E+00)
 number of electron     762.0000023 magnetization       0.0000000
 augmentation part      -16.2659139 magnetization       0.1912036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10855.84405461
  -exchange      EXHF   =      2069.24721955
  -V(xc)+E(xc)   XCENC  =      1528.92876083
  PAW double counting   =     61288.40145326   -60679.64692027
  entropy T*S    EENTRO =        -0.00033027
  eigenvalues    EBANDS =     -4698.77360745
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.15057140 eV

  energy without entropy =    -1019.15024113  energy(sigma->0) =    -1019.15040626
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2952
    SETDIJ:  cpu time      3.7012: real time      3.7029
     EDDAV:  cpu time     26.9876: real time     27.0051
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0486: real time     31.0832

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.2119734E+01  (-0.1386786E+01)
 number of electron     762.0000023 magnetization       0.0000000
 augmentation part      -16.2045584 magnetization       0.1440482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.80257391
  -exchange      EXHF   =      2069.86110197
  -V(xc)+E(xc)   XCENC  =      1529.22368551
  PAW double counting   =     61287.41063542   -60679.15577258
  entropy T*S    EENTRO =        -0.00046250
  eigenvalues    EBANDS =     -4696.10435878
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.03083730 eV

  energy without entropy =    -1017.03037479  energy(sigma->0) =    -1017.03060605
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2839: real time      0.2961
    SETDIJ:  cpu time      3.6938: real time      3.6956
     EDDAV:  cpu time     27.2316: real time     27.2491
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0773: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2890: real time     31.3212

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.3213765E+01  (-0.2807045E+01)
 number of electron     762.0000023 magnetization       0.0000000
 augmentation part      -16.1964639 magnetization       0.1704930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.82651765
  -exchange      EXHF   =      2068.72011244
  -V(xc)+E(xc)   XCENC  =      1528.77295623
  PAW double counting   =     61290.23497473   -60682.02499539
  entropy T*S    EENTRO =        -0.00021182
  eigenvalues    EBANDS =     -4697.65782819
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.24460209 eV

  energy without entropy =    -1020.24439026  energy(sigma->0) =    -1020.24449618
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2949
    SETDIJ:  cpu time      3.7343: real time      3.7362
     EDDAV:  cpu time     26.9764: real time     26.9942
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0725: real time     31.1072

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.3405000E+01  (-0.1838529E+01)
 number of electron     762.0000022 magnetization      -0.0000000
 augmentation part      -16.2024693 magnetization       0.1177962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10857.24148531
  -exchange      EXHF   =      2069.68526207
  -V(xc)+E(xc)   XCENC  =      1529.07471586
  PAW double counting   =     61290.96482806   -60683.01560367
  entropy T*S    EENTRO =        -0.03101024
  eigenvalues    EBANDS =     -4694.81321603
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.83960169 eV

  energy without entropy =    -1016.80859145  energy(sigma->0) =    -1016.82409657
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2948
    SETDIJ:  cpu time      3.7045: real time      3.7064
     EDDAV:  cpu time     27.3836: real time     27.4020
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4489: real time     31.4836

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2770679E+01  (-0.2021781E+01)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.2983244 magnetization       0.1800064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.59943108
  -exchange      EXHF   =      2067.82201255
  -V(xc)+E(xc)   XCENC  =      1528.76317340
  PAW double counting   =     61293.09791486   -60684.91185164
  entropy T*S    EENTRO =        -0.02525633
  eigenvalues    EBANDS =     -4696.29375025
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.61028092 eV

  energy without entropy =    -1019.58502458  energy(sigma->0) =    -1019.59765275
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2942: real time      0.2943
    SETDIJ:  cpu time      3.7103: real time      3.7124
     EDDAV:  cpu time     27.1967: real time     27.2141
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2823: real time     31.3019

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.2354252E+01  (-0.1965613E+01)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.1886752 magnetization       0.1273009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10860.03065579
  -exchange      EXHF   =      2070.24133230
  -V(xc)+E(xc)   XCENC  =      1529.33097981
  PAW double counting   =     61296.24912591   -60688.27124476
  entropy T*S    EENTRO =        -0.02788934
  eigenvalues    EBANDS =     -4693.28458453
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.25602882 eV

  energy without entropy =    -1017.22813948  energy(sigma->0) =    -1017.24208415
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2949
    SETDIJ:  cpu time      3.7023: real time      3.7037
     EDDAV:  cpu time     27.6864: real time     27.7052
       DOS:  cpu time      0.0015: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.7479: real time     31.7844

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1691780E+01  (-0.9192135E+00)
 number of electron     762.0000023 magnetization       0.0000001
 augmentation part      -16.3783530 magnetization       0.2043026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10858.07634048
  -exchange      EXHF   =      2067.65848046
  -V(xc)+E(xc)   XCENC  =      1528.86639373
  PAW double counting   =     61292.05583717   -60683.91056496
  entropy T*S    EENTRO =        -0.01541386
  eigenvalues    EBANDS =     -4694.06310839
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.94780874 eV

  energy without entropy =    -1018.93239489  energy(sigma->0) =    -1018.94010181
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7031: real time      3.7053
     EDDAV:  cpu time     27.3171: real time     27.3380
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.3972: real time     31.4204

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.1373063E+01  (-0.1383980E+01)
 number of electron     762.0000023 magnetization      -0.0000000
 augmentation part      -16.2714648 magnetization       0.1641831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10857.91610854
  -exchange      EXHF   =      2069.41792991
  -V(xc)+E(xc)   XCENC  =      1529.06319438
  PAW double counting   =     61293.20586122   -60684.84032651
  entropy T*S    EENTRO =        -0.00909717
  eigenvalues    EBANDS =     -4695.03310691
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.57474605 eV

  energy without entropy =    -1017.56564888  energy(sigma->0) =    -1017.57019746
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2947
    SETDIJ:  cpu time      3.7514: real time      3.7535
     EDDAV:  cpu time     27.4519: real time     27.4726
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5626: real time     31.6009

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.1332147E+01  (-0.5272779E+00)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.3940788 magnetization       0.2006863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.29351051
  -exchange      EXHF   =      2067.97952833
  -V(xc)+E(xc)   XCENC  =      1528.84114671
  PAW double counting   =     61290.90176823   -60682.40357360
  entropy T*S    EENTRO =        -0.00000309
  eigenvalues    EBANDS =     -4696.46915670
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.90689306 eV

  energy without entropy =    -1018.90688998  energy(sigma->0) =    -1018.90689152
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2957
    SETDIJ:  cpu time      3.7081: real time      3.7099
     EDDAV:  cpu time     26.8466: real time     26.8646
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9168: real time     30.9499

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.1476198E+01  (-0.9991274E+00)
 number of electron     762.0000022 magnetization      -0.0000000
 augmentation part      -16.2225204 magnetization       0.1601594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10858.50229049
  -exchange      EXHF   =      2070.80000526
  -V(xc)+E(xc)   XCENC  =      1529.33196607
  PAW double counting   =     61291.27579296   -60682.88473965
  entropy T*S    EENTRO =        -0.00011016
  eigenvalues    EBANDS =     -4695.98822671
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.43069515 eV

  energy without entropy =    -1017.43058499  energy(sigma->0) =    -1017.43064007
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2952
    SETDIJ:  cpu time      3.6890: real time      3.6907
     EDDAV:  cpu time     27.3420: real time     27.3616
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3928: real time     31.4270

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.2215317E+01  (-0.1977939E+01)
 number of electron     762.0000022 magnetization       0.0000001
 augmentation part      -16.2619258 magnetization       0.1869278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10857.44850566
  -exchange      EXHF   =      2068.76316988
  -V(xc)+E(xc)   XCENC  =      1528.86758316
  PAW double counting   =     61288.13970642   -60679.87580507
  entropy T*S    EENTRO =        -0.01831344
  eigenvalues    EBANDS =     -4696.61075460
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.64601174 eV

  energy without entropy =    -1019.62769830  energy(sigma->0) =    -1019.63685502
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2976
    SETDIJ:  cpu time      3.6987: real time      3.7005
     EDDAV:  cpu time     27.2242: real time     27.2438
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2829: real time     31.3225

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.1677904E+01  (-0.1813089E+01)
 number of electron     762.0000022 magnetization      -0.0000000
 augmentation part      -16.3298732 magnetization       0.1574156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10855.96434839
  -exchange      EXHF   =      2068.31473677
  -V(xc)+E(xc)   XCENC  =      1528.89500832
  PAW double counting   =     61284.76989097   -60676.57429749
  entropy T*S    EENTRO =        -0.02611942
  eigenvalues    EBANDS =     -4695.91988576
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.96810744 eV

  energy without entropy =    -1017.94198802  energy(sigma->0) =    -1017.95504773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2955
    SETDIJ:  cpu time      3.6961: real time      3.6982
     EDDAV:  cpu time     27.3938: real time     27.4127
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4651: real time     31.4862

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.7193197E+00  (-0.7418395E+00)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.4111098 magnetization       0.2040412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.45152571
  -exchange      EXHF   =      2068.39263465
  -V(xc)+E(xc)   XCENC  =      1528.83814059
  PAW double counting   =     61286.26209276   -60677.69192540
  entropy T*S    EENTRO =        -0.00936075
  eigenvalues    EBANDS =     -4696.56439086
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.68742715 eV

  energy without entropy =    -1018.67806639  energy(sigma->0) =    -1018.68274677
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2951
    SETDIJ:  cpu time      3.7080: real time      3.7095
     EDDAV:  cpu time     27.0941: real time     27.1119
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0788
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1629: real time     31.1975

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.1749513E+01  (-0.1286482E+01)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.2279775 magnetization       0.1428196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10859.49402688
  -exchange      EXHF   =      2070.95502050
  -V(xc)+E(xc)   XCENC  =      1529.37976776
  PAW double counting   =     61292.69665948   -60684.25328018
  entropy T*S    EENTRO =        -0.02841910
  eigenvalues    EBANDS =     -4694.73054319
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.93791405 eV

  energy without entropy =    -1016.90949495  energy(sigma->0) =    -1016.92370450
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2962
    SETDIJ:  cpu time      3.6906: real time      3.6924
     EDDAV:  cpu time     27.4303: real time     27.4495
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4811: real time     31.5192

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.2144247E+01  (-0.1009080E+01)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.4366522 magnetization       0.1824793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.44655011
  -exchange      EXHF   =      2067.54860517
  -V(xc)+E(xc)   XCENC  =      1528.80459088
  PAW double counting   =     61289.65739993   -60681.26910774
  entropy T*S    EENTRO =        -0.00246821
  eigenvalues    EBANDS =     -4695.91153827
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.08216077 eV

  energy without entropy =    -1019.07969256  energy(sigma->0) =    -1019.08092667
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2965
    SETDIJ:  cpu time      3.6906: real time      3.6925
     EDDAV:  cpu time     27.1987: real time     27.2185
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2491: real time     31.2870

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.9394259E+00  (-0.5019796E+00)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.4809382 magnetization       0.1705844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.21706331
  -exchange      EXHF   =      2069.12265716
  -V(xc)+E(xc)   XCENC  =      1528.89052821
  PAW double counting   =     61287.13797724   -60678.37577378
  entropy T*S    EENTRO =        -0.00000393
  eigenvalues    EBANDS =     -4697.23796408
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.14273492 eV

  energy without entropy =    -1018.14273099  energy(sigma->0) =    -1018.14273295
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2963
    SETDIJ:  cpu time      3.6959: real time      3.6974
     EDDAV:  cpu time     27.2709: real time     27.2899
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3277: real time     31.3629

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.3161153E+00  (-0.1458860E+00)
 number of electron     762.0000022 magnetization      -0.0000000
 augmentation part      -16.3824912 magnetization       0.2103665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.27549552
  -exchange      EXHF   =      2069.36146856
  -V(xc)+E(xc)   XCENC  =      1528.96232894
  PAW double counting   =     61283.50743158   -60674.43921875
  entropy T*S    EENTRO =        -0.00400694
  eigenvalues    EBANDS =     -4698.10826571
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.45885026 eV

  energy without entropy =    -1018.45484332  energy(sigma->0) =    -1018.45684679
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  23)  ---------------------------------------


    POTLOK:  cpu time      0.3355: real time      0.3356
    SETDIJ:  cpu time      3.6922: real time      3.6941
     EDDAV:  cpu time     26.9861: real time     27.0051
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0938: real time     31.1147

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.1151742E+01  (-0.9919969E+00)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.2436296 magnetization       0.1653207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.63837133
  -exchange      EXHF   =      2069.91988327
  -V(xc)+E(xc)   XCENC  =      1529.21077714
  PAW double counting   =     61283.70286151   -60675.03054100
  entropy T*S    EENTRO =        -0.00748836
  eigenvalues    EBANDS =     -4697.00113720
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.30710839 eV

  energy without entropy =    -1017.29962004  energy(sigma->0) =    -1017.30336421
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2950
    SETDIJ:  cpu time      3.7008: real time      3.7027
     EDDAV:  cpu time     27.2850: real time     27.3026
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3479: real time     31.3808

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.2375291E+01  (-0.1918483E+01)
 number of electron     762.0000022 magnetization       0.0000001
 augmentation part      -16.3558113 magnetization       0.1860104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10855.13728879
  -exchange      EXHF   =      2067.97817585
  -V(xc)+E(xc)   XCENC  =      1528.68542290
  PAW double counting   =     61285.22952176   -60676.69938894
  entropy T*S    EENTRO =        -0.00001844
  eigenvalues    EBANDS =     -4698.27573089
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.68239899 eV

  energy without entropy =    -1019.68238055  energy(sigma->0) =    -1019.68238977
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2949
    SETDIJ:  cpu time      3.7028: real time      3.7045
     EDDAV:  cpu time     26.8557: real time     26.8743
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9322: real time     30.9534

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.1855490E+01  (-0.1266737E+01)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.3490998 magnetization       0.1310125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10855.94019794
  -exchange      EXHF   =      2069.78225407
  -V(xc)+E(xc)   XCENC  =      1529.02346435
  PAW double counting   =     61286.17802620   -60677.57847168
  entropy T*S    EENTRO =        -0.00000994
  eigenvalues    EBANDS =     -4697.82888126
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.82690863 eV

  energy without entropy =    -1017.82689869  energy(sigma->0) =    -1017.82690366
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2874: real time      0.2972
    SETDIJ:  cpu time      3.6923: real time      3.6942
     EDDAV:  cpu time     27.2286: real time     27.2474
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2879: real time     31.3188

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.1394567E+01  (-0.1021593E+01)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.2315752 magnetization       0.1692462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.53816989
  -exchange      EXHF   =      2069.44176189
  -V(xc)+E(xc)   XCENC  =      1528.94026592
  PAW double counting   =     61286.26514249   -60677.58379329
  entropy T*S    EENTRO =        -0.00094352
  eigenvalues    EBANDS =     -4698.28264705
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.22147589 eV

  energy without entropy =    -1019.22053236  energy(sigma->0) =    -1019.22100413
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2961
    SETDIJ:  cpu time      3.6957: real time      3.6975
     EDDAV:  cpu time     27.0781: real time     27.0963
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1353: real time     31.1707

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2535488E+01  (-0.1538470E+01)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.1610043 magnetization       0.1371277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10858.29122780
  -exchange      EXHF   =      2070.31749990
  -V(xc)+E(xc)   XCENC  =      1529.30849542
  PAW double counting   =     61288.69728752   -60680.61919360
  entropy T*S    EENTRO =        -0.00141422
  eigenvalues    EBANDS =     -4694.63434237
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.68598758 eV

  energy without entropy =    -1016.68457336  energy(sigma->0) =    -1016.68528047
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2951
    SETDIJ:  cpu time      3.6977: real time      3.6995
     EDDAV:  cpu time     27.2648: real time     27.2824
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3240: real time     31.3577

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.3865411E+01  (-0.3653141E+01)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.1775662 magnetization       0.1621041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10857.87307342
  -exchange      EXHF   =      2068.72197916
  -V(xc)+E(xc)   XCENC  =      1528.78474780
  PAW double counting   =     61291.95448045   -60683.98493432
  entropy T*S    EENTRO =        -0.01454363
  eigenvalues    EBANDS =     -4696.67696219
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.55139858 eV

  energy without entropy =    -1020.53685495  energy(sigma->0) =    -1020.54412677
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7049: real time      3.7067
     EDDAV:  cpu time     27.1307: real time     27.1488
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0795: real time      0.0795
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2128: real time     31.2328

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.3033379E+01  (-0.2244834E+01)
 number of electron     762.0000022 magnetization      -0.0000000
 augmentation part      -16.2127093 magnetization       0.1222475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10857.60035948
  -exchange      EXHF   =      2068.81224309
  -V(xc)+E(xc)   XCENC  =      1528.96805584
  PAW double counting   =     61290.19476265   -60682.39305712
  entropy T*S    EENTRO =        -0.03842529
  eigenvalues    EBANDS =     -4693.99814726
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.51802000 eV

  energy without entropy =    -1017.47959472  energy(sigma->0) =    -1017.49880736
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2923: real time      0.2929
    SETDIJ:  cpu time      3.6969: real time      3.6982
     EDDAV:  cpu time     27.4569: real time     27.4767
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5254: real time     31.5471

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.1465175E+01  (-0.1429780E+01)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.3663181 magnetization       0.1806423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10857.90230698
  -exchange      EXHF   =      2067.98035947
  -V(xc)+E(xc)   XCENC  =      1528.83287012
  PAW double counting   =     61292.53090727   -60684.36953803
  entropy T*S    EENTRO =        -0.03330987
  eigenvalues    EBANDS =     -4694.55908501
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.98319545 eV

  energy without entropy =    -1018.94988558  energy(sigma->0) =    -1018.96654052
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2956
    SETDIJ:  cpu time      3.7101: real time      3.7120
     EDDAV:  cpu time     27.0184: real time     27.0371
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0860: real time      0.0860
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.0956: real time     31.1333

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1422414E+01  (-0.2202559E+01)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.2076474 magnetization       0.0969791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10861.33178029
  -exchange      EXHF   =      2070.43455927
  -V(xc)+E(xc)   XCENC  =      1529.40891541
  PAW double counting   =     61297.85069501   -60689.76892171
  entropy T*S    EENTRO =        -0.01525501
  eigenvalues    EBANDS =     -4692.67590125
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.56078101 eV

  energy without entropy =    -1017.54552600  energy(sigma->0) =    -1017.55315350
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.6915: real time      3.6932
     EDDAV:  cpu time     27.6512: real time     27.6706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7189: real time     31.7402

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.1414168E+01  (-0.7012644E+00)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.4405036 magnetization       0.1305013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10857.40320755
  -exchange      EXHF   =      2067.66283613
  -V(xc)+E(xc)   XCENC  =      1528.89002477
  PAW double counting   =     61292.32382643   -60684.14090607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.84443009
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.97494882 eV

  energy without entropy =    -1018.97494882  energy(sigma->0) =    -1018.97494882
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2954
    SETDIJ:  cpu time      3.6885: real time      3.6904
     EDDAV:  cpu time     26.8120: real time     26.8301
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8630: real time     30.8969

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.9179860E+00  (-0.7419486E+00)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.3633962 magnetization       0.0859138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.18289241
  -exchange      EXHF   =      2069.97430668
  -V(xc)+E(xc)   XCENC  =      1529.10783547
  PAW double counting   =     61289.19413361   -60680.66809296
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -4698.01916080
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.05696285 eV

  energy without entropy =    -1018.05696283  energy(sigma->0) =    -1018.05696284
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2968
    SETDIJ:  cpu time      3.6976: real time      3.6995
     EDDAV:  cpu time     27.0181: real time     27.0374
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0754: real time     31.1140

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.6977460E+00  (-0.4758088E+00)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.2271879 magnetization       0.1389240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10854.62391557
  -exchange      EXHF   =      2069.38995445
  -V(xc)+E(xc)   XCENC  =      1528.96957802
  PAW double counting   =     61284.07045399   -60675.46807246
  entropy T*S    EENTRO =        -0.01550563
  eigenvalues    EBANDS =     -4699.61410925
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.75470888 eV

  energy without entropy =    -1018.73920326  energy(sigma->0) =    -1018.74695607
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2941: real time      0.2943
    SETDIJ:  cpu time      3.6934: real time      3.6952
     EDDAV:  cpu time     27.3191: real time     27.3368
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0809: real time      0.0809
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3899: real time     31.4096

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1200279E+01  (-0.1549848E+01)
 number of electron     762.0000022 magnetization      -0.0000000
 augmentation part      -16.2306534 magnetization       0.1088179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.29974058
  -exchange      EXHF   =      2069.19471873
  -V(xc)+E(xc)   XCENC  =      1529.13097022
  PAW double counting   =     61284.36755458   -60676.24596121
  entropy T*S    EENTRO =        -0.02774760
  eigenvalues    EBANDS =     -4696.21113198
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.55443026 eV

  energy without entropy =    -1017.52668266  energy(sigma->0) =    -1017.54055646
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2950
    SETDIJ:  cpu time      3.6916: real time      3.6935
     EDDAV:  cpu time     27.6033: real time     27.6226
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6536: real time     31.6901

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1618339E+01  (-0.6868019E+00)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.3862138 magnetization       0.1867203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.65175746
  -exchange      EXHF   =      2068.00231529
  -V(xc)+E(xc)   XCENC  =      1528.76288654
  PAW double counting   =     61286.34107302   -60678.06325390
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -4696.10094015
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.17276910 eV

  energy without entropy =    -1019.17276908  energy(sigma->0) =    -1019.17276909
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2973: real time      0.2974
    SETDIJ:  cpu time      3.7020: real time      3.7040
     EDDAV:  cpu time     27.0966: real time     27.1161
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1770: real time     31.1986

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.2407956E+01  (-0.1660198E+01)
 number of electron     762.0000022 magnetization      -0.0000000
 augmentation part      -16.1756382 magnetization       0.1104430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10858.19704774
  -exchange      EXHF   =      2071.01062972
  -V(xc)+E(xc)   XCENC  =      1529.32167530
  PAW double counting   =     61293.24914775   -60684.95795822
  entropy T*S    EENTRO =        -0.03517266
  eigenvalues    EBANDS =     -4695.69299507
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.76481335 eV

  energy without entropy =    -1016.72964069  energy(sigma->0) =    -1016.74722702
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2948
    SETDIJ:  cpu time      3.6918: real time      3.6937
     EDDAV:  cpu time     27.4396: real time     27.4574
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0782: real time      0.0787
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4898: real time     31.5268

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2610147E+01  (-0.9787256E+00)
 number of electron     762.0000022 magnetization       0.0000000
 augmentation part      -16.3457409 magnetization       0.1517582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10856.17878642
  -exchange      EXHF   =      2067.55055381
  -V(xc)+E(xc)   XCENC  =      1528.81798942
  PAW double counting   =     61293.16871482   -60684.88427663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.38606286
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.37496028 eV

  energy without entropy =    -1019.37496028  energy(sigma->0) =    -1019.37496028
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2957
    SETDIJ:  cpu time      3.6897: real time      3.6916
     EDDAV:  cpu time     26.9546: real time     26.9732
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0032: real time     31.0404

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.1448370E+01  (-0.9732257E+00)
 number of electron     762.0000022 magnetization      -0.0000000
 augmentation part      -16.3015894 magnetization       0.1335844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10858.87080098
  -exchange      EXHF   =      2070.38799812
  -V(xc)+E(xc)   XCENC  =      1529.18653539
  PAW double counting   =     61292.92705184   -60684.55764836
  entropy T*S    EENTRO =        -0.00000013
  eigenvalues    EBANDS =     -4695.53663413
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.92659068 eV

  energy without entropy =    -1017.92659055  energy(sigma->0) =    -1017.92659061
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2842: real time      0.2965
    SETDIJ:  cpu time      3.7034: real time      3.7053
     EDDAV:  cpu time     27.0556: real time     27.0736
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     31.0445: real time     31.0766

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.1118904E+01  (-0.9149824E+00)
 number of electron     762.0000022 magnetization      -0.0000000
 augmentation part      -16.3015894 magnetization       0.1335844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -54965.57605043
  -Hartree energ DENC   =    -10859.13187560
  -exchange      EXHF   =      2069.54261719
  -V(xc)+E(xc)   XCENC  =      1529.00913759
  PAW double counting   =     61291.08776466   -60682.70329139
  entropy T*S    EENTRO =        -0.00018442
  eigenvalues    EBANDS =     -4695.38657078
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.04549517 eV

  energy without entropy =    -1019.04531075  energy(sigma->0) =    -1019.04540296
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6364       2 -73.7338       3 -73.6260       4 -73.6797       5 -73.8250
       6 -73.7951       7 -73.5498       8 -73.5619       9 -74.5484      10 -73.7922
      11 -73.6054      12 -73.7533      13 -73.5904      14 -73.4928      15 -73.4536
      16 -73.7542      17 -70.3861      18 -73.4918      19 -73.5149      20 -73.5974
      21 -73.4954      22 -73.5984      23 -73.5267      24 -73.7891      25 -73.5958
      26 -73.2635      27 -73.5321      28 -69.8387      29 -73.6531      30 -73.6090
      31 -73.4471      32 -73.5244      33 -61.3236      34 -60.5589      35 -61.3480
      36 -61.3202      37 -61.4318      38 -61.4451      39 -61.3664      40 -61.2515
      41 -61.0176      42 -61.4110      43 -61.1398      44 -61.0145      45 -61.0679
      46 -61.5068      47 -60.9991      48 -61.2505      49 -61.3818      50 -61.3526
      51 -61.2092      52 -61.2943      53 -61.4218      54 -61.4032      55 -61.1068
      56 -61.2187      57 -61.3655      58 -61.2906      59 -61.2707      60 -60.9099
      61 -61.1628      62 -61.2617      63 -61.3815      64 -61.8067      65 -61.3818
      66 -61.3912      67 -61.3942      68 -61.3317      69 -61.2424      70 -61.2794
      71 -61.2960      72 -61.3236      73 -61.1898      74 -61.3580      75 -61.3637
      76 -61.4056      77 -60.6884      78 -61.2212      79 -61.1762      80 -60.9681
      81 -61.3215      82 -61.6652      83 -61.3012      84 -61.4461      85 -61.2175
      86 -61.3518      87 -61.4022      88 -61.1015      89 -60.9925      90 -60.9658
      91 -61.0883      92 -61.3078      93 -61.2086      94 -61.2267      95 -61.2870



 E-fermi :   7.8067     XC(G=0):  -9.3653     alpha+bet :-16.8580

 Fermi energy:         8.1353258606

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.0539      1.00000
      2     -30.5404      1.00000
      3     -30.4402      1.00000
      4     -30.4303      1.00000
      5     -30.4241      1.00000
      6     -30.3965      1.00000
      7     -30.3896      1.00000
      8     -30.3718      1.00000
      9     -30.3611      1.00000
     10     -30.3570      1.00000
     11     -30.3222      1.00000
     12     -30.3156      1.00000
     13     -30.2897      1.00000
     14     -30.2846      1.00000
     15     -30.2820      1.00000
     16     -30.2604      1.00000
     17     -30.2592      1.00000
     18     -30.2515      1.00000
     19     -30.2476      1.00000
     20     -30.2267      1.00000
     21     -30.2180      1.00000
     22     -30.1788      1.00000
     23     -30.1710      1.00000
     24     -30.1696      1.00000
     25     -30.1498      1.00000
     26     -30.1336      1.00000
     27     -30.1184      1.00000
     28     -30.1105      1.00000
     29     -30.0728      1.00000
     30     -29.9410      1.00000
     31     -28.2567      1.00000
     32     -28.0643      1.00000
     33     -16.2161      1.00000
     34     -16.1382      1.00000
     35     -16.0930      1.00000
     36     -15.8402      1.00000
     37     -15.8246      1.00000
     38     -15.7709      1.00000
     39     -15.7367      1.00000
     40     -15.6871      1.00000
     41     -15.5122      1.00000
     42     -15.4833      1.00000
     43     -15.4094      1.00000
     44     -15.3951      1.00000
     45     -15.3783      1.00000
     46     -15.3437      1.00000
     47     -15.3086      1.00000
     48     -15.2964      1.00000
     49     -15.2635      1.00000
     50     -15.2563      1.00000
     51     -15.2460      1.00000
     52     -15.2439      1.00000
     53     -15.2356      1.00000
     54     -15.2033      1.00000
     55     -15.1981      1.00000
     56     -15.1827      1.00000
     57     -15.1369      1.00000
     58     -15.1250      1.00000
     59     -15.1133      1.00000
     60     -15.0932      1.00000
     61     -15.0795      1.00000
     62     -15.0384      1.00000
     63     -15.0272      1.00000
     64     -14.9761      1.00000
     65     -14.9619      1.00000
     66     -14.9296      1.00000
     67     -14.8588      1.00000
     68     -14.8132      1.00000
     69     -14.6464      1.00000
     70     -14.4879      1.00000
     71     -14.4624      1.00000
     72     -14.4498      1.00000
     73     -14.4165      1.00000
     74     -14.3985      1.00000
     75     -14.3790      1.00000
     76     -14.3256      1.00000
     77     -14.2902      1.00000
     78     -14.2742      1.00000
     79     -14.2289      1.00000
     80     -14.1481      1.00000
     81     -13.8994      1.00000
     82     -13.2978      1.00000
     83     -13.2613      1.00000
     84     -13.2437      1.00000
     85     -13.2281      1.00000
     86     -13.2120      1.00000
     87     -13.1731      1.00000
     88     -13.1389      1.00000
     89     -13.0938      1.00000
     90     -12.9581      1.00000
     91     -12.9018      1.00000
     92     -12.8976      1.00000
     93     -12.8595      1.00000
     94     -12.7021      1.00000
     95     -12.5382      1.00000
     96     -12.2061      1.00000
     97     -12.1374      1.00000
     98     -12.0813      1.00000
     99     -12.0458      1.00000
    100     -12.0330      1.00000
    101     -12.0194      1.00000
    102     -12.0031      1.00000
    103     -11.9637      1.00000
    104     -11.9198      1.00000
    105     -11.9135      1.00000
    106     -11.8976      1.00000
    107     -11.8545      1.00000
    108     -11.8050      1.00000
    109     -11.8002      1.00000
    110     -11.7408      1.00000
    111     -11.7311      1.00000
    112     -11.7007      1.00000
    113     -11.6946      1.00000
    114     -11.6777      1.00000
    115     -11.6718      1.00000
    116     -11.6599      1.00000
    117     -11.6406      1.00000
    118     -11.6313      1.00000
    119     -11.6262      1.00000
    120     -11.6166      1.00000
    121     -11.6127      1.00000
    122     -11.6071      1.00000
    123     -11.5961      1.00000
    124     -11.5845      1.00000
    125     -11.5773      1.00000
    126     -11.5653      1.00000
    127     -11.5604      1.00000
    128     -11.5443      1.00000
    129     -11.5301      1.00000
    130     -11.5111      1.00000
    131     -11.4857      1.00000
    132     -11.4835      1.00000
    133     -11.4599      1.00000
    134     -11.4134      1.00000
    135     -11.3554      1.00000
    136     -11.3247      1.00000
    137     -11.1980      1.00000
    138     -11.1752      1.00000
    139     -10.9951      1.00000
    140     -10.9247      1.00000
    141     -10.7577      1.00000
    142     -10.6381      1.00000
    143     -10.4810      1.00000
    144     -10.1446      1.00000
    145     -10.1082      1.00000
    146     -10.0569      1.00000
    147     -10.0369      1.00000
    148     -10.0128      1.00000
    149      -9.9666      1.00000
    150      -9.9503      1.00000
    151      -9.9446      1.00000
    152      -9.9238      1.00000
    153      -9.8925      1.00000
    154      -9.8612      1.00000
    155      -9.7360      1.00000
    156      -9.6799      1.00000
    157      -9.5975      1.00000
    158      -9.5878      1.00000
    159      -9.5601      1.00000
    160      -9.5445      1.00000
    161      -9.5019      1.00000
    162      -9.4949      1.00000
    163      -9.4575      1.00000
    164      -9.4347      1.00000
    165      -9.4120      1.00000
    166      -9.3791      1.00000
    167      -9.3410      1.00000
    168      -9.3307      1.00000
    169      -9.2934      1.00000
    170      -9.2490      1.00000
    171      -9.2363      1.00000
    172      -9.2302      1.00000
    173      -9.2081      1.00000
    174      -9.1930      1.00000
    175      -9.1740      1.00000
    176      -9.1536      1.00000
    177      -9.1310      1.00000
    178      -9.0461      1.00000
    179      -9.0049      1.00000
    180      -8.9528      1.00000
    181      -8.9184      1.00000
    182      -8.7624      1.00000
    183      -8.7300      1.00000
    184      -8.6995      1.00000
    185      -8.4465      1.00000
    186      -8.3530      1.00000
    187      -8.3335      1.00000
    188      -8.2680      1.00000
    189      -7.6623      1.00000
    190      -7.6121      1.00000
    191      -7.6067      1.00000
    192       0.2122      1.00000
    193       0.2464      1.00000
    194       0.2496      1.00000
    195       0.2609      1.00000
    196       0.2715      1.00000
    197       0.2766      1.00000
    198       1.0881      1.00000
    199       1.1152      1.00000
    200       1.1234      1.00000
    201       1.1518      1.00000
    202       1.1645      1.00000
    203       1.1738      1.00000
    204       1.1880      1.00000
    205       1.2007      1.00000
    206       1.2095      1.00000
    207       1.2225      1.00000
    208       1.2348      1.00000
    209       1.2462      1.00000
    210       1.2714      1.00000
    211       1.2800      1.00000
    212       1.2919      1.00000
    213       1.3008      1.00000
    214       1.3205      1.00000
    215       1.3389      1.00000
    216       1.3533      1.00000
    217       1.3678      1.00000
    218       1.3772      1.00000
    219       1.3856      1.00000
    220       1.4104      1.00000
    221       1.4152      1.00000
    222       1.4231      1.00000
    223       1.4412      1.00000
    224       1.5294      1.00000
    225       1.5373      1.00000
    226       1.5622      1.00000
    227       1.5841      1.00000
    228       1.5883      1.00000
    229       1.6033      1.00000
    230       1.6168      1.00000
    231       1.6235      1.00000
    232       1.6383      1.00000
    233       1.6479      1.00000
    234       1.6590      1.00000
    235       1.6731      1.00000
    236       1.6790      1.00000
    237       1.6963      1.00000
    238       1.7030      1.00000
    239       1.7126      1.00000
    240       1.7222      1.00000
    241       1.7476      1.00000
    242       1.7513      1.00000
    243       1.7779      1.00000
    244       1.7935      1.00000
    245       1.8146      1.00000
    246       1.8586      1.00000
    247       1.8684      1.00000
    248       1.8863      1.00000
    249       1.9007      1.00000
    250       1.9390      1.00000
    251       1.9436      1.00000
    252       1.9789      1.00000
    253       1.9945      1.00000
    254       2.0045      1.00000
    255       2.0220      1.00000
    256       2.0351      1.00000
    257       2.0932      1.00000
    258       2.1263      1.00000
    259       2.1378      1.00000
    260       2.1638      1.00000
    261       2.1862      1.00000
    262       2.2367      1.00000
    263       2.2511      1.00000
    264       2.2788      1.00000
    265       2.3160      1.00000
    266       2.4555      1.00000
    267       2.4596      1.00000
    268       2.4895      1.00000
    269       2.5083      1.00000
    270       2.5227      1.00000
    271       2.5320      1.00000
    272       2.5432      1.00000
    273       2.5606      1.00000
    274       2.5912      1.00000
    275       2.6607      1.00000
    276       2.6959      1.00000
    277       2.7462      1.00000
    278       2.8520      1.00000
    279       2.8839      1.00000
    280       2.9378      1.00000
    281       2.9555      1.00000
    282       2.9798      1.00000
    283       2.9961      1.00000
    284       2.9980      1.00000
    285       3.0082      1.00000
    286       3.0299      1.00000
    287       3.0570      1.00000
    288       3.0706      1.00000
    289       3.0778      1.00000
    290       3.0995      1.00000
    291       3.1177      1.00000
    292       3.1219      1.00000
    293       3.1352      1.00000
    294       3.1646      1.00000
    295       3.1934      1.00000
    296       3.2038      1.00000
    297       3.2104      1.00000
    298       3.2445      1.00000
    299       3.2577      1.00000
    300       3.2646      1.00000
    301       3.2862      1.00000
    302       3.2966      1.00000
    303       3.3064      1.00000
    304       3.3202      1.00000
    305       3.3315      1.00000
    306       3.3476      1.00000
    307       3.3614      1.00000
    308       3.3675      1.00000
    309       3.3788      1.00000
    310       3.3893      1.00000
    311       3.4006      1.00000
    312       3.4049      1.00000
    313       3.4165      1.00000
    314       3.4356      1.00000
    315       3.4458      1.00000
    316       3.4566      1.00000
    317       3.4791      1.00000
    318       3.4951      1.00000
    319       3.5368      1.00000
    320       3.5584      1.00000
    321       3.5858      1.00000
    322       3.5888      1.00000
    323       3.6013      1.00000
    324       3.6338      1.00000
    325       3.6559      1.00000
    326       3.6653      1.00000
    327       3.6797      1.00000
    328       3.6913      1.00000
    329       3.7143      1.00000
    330       3.7331      1.00000
    331       3.7667      1.00000
    332       3.7682      1.00000
    333       3.7980      1.00000
    334       3.8038      1.00000
    335       3.8316      1.00000
    336       3.8361      1.00000
    337       3.8552      1.00000
    338       3.8587      1.00000
    339       3.8768      1.00000
    340       3.8909      1.00000
    341       3.9036      1.00000
    342       3.9144      1.00000
    343       3.9304      1.00000
    344       3.9341      1.00000
    345       3.9492      1.00000
    346       3.9632      1.00000
    347       3.9703      1.00000
    348       3.9958      1.00000
    349       4.0073      1.00000
    350       4.0459      1.00000
    351       4.0683      1.00000
    352       4.0834      1.00000
    353       4.1150      1.00000
    354       4.1444      1.00000
    355       4.1773      1.00000
    356       4.2664      1.00000
    357       4.2952      1.00000
    358       4.3139      1.00000
    359       4.3868      1.00000
    360       4.3874      1.00000
    361       4.4010      1.00000
    362       4.4296      1.00000
    363       4.4427      1.00000
    364       4.4586      1.00000
    365       4.4631      1.00000
    366       4.4961      1.00000
    367       4.5130      1.00000
    368       4.5360      1.00000
    369       4.6315      1.00000
    370       4.6579      1.00000
    371       4.6819      1.00000
    372       4.7043      1.00000
    373       4.7352      1.00000
    374       4.7375      1.00000
    375       4.7656      1.00000
    376       4.7799      1.00000
    377       4.8360      1.00000
    378       4.8667      1.00000
    379       4.8765      1.00000
    380       4.9462      1.00000
    381       8.0231      0.99925
    382       8.2479      0.00073
    383       8.2784      0.00003
    384       8.3442      0.00000
    385       8.3708      0.00000
    386       8.3998      0.00000
    387       8.4454      0.00000
    388       8.4738      0.00000
    389       8.4966      0.00000
    390       8.5117      0.00000
    391       8.5262      0.00000
    392       8.5521      0.00000
    393       8.5695      0.00000
    394       8.5887      0.00000
    395       8.5987      0.00000
    396       8.6042      0.00000
    397       8.6241      0.00000
    398       8.6323      0.00000
    399       8.6376      0.00000
    400       8.6426      0.00000
    401       8.6538      0.00000
    402       8.6589      0.00000
    403       8.6660      0.00000
    404       8.6694      0.00000
    405       8.6774      0.00000
    406       8.6894      0.00000
    407       8.6953      0.00000
    408       8.6996      0.00000
    409       8.7114      0.00000
    410       8.7216      0.00000
    411       8.7307      0.00000
    412       8.7385      0.00000
    413       8.7419      0.00000
    414       8.7464      0.00000
    415       8.7563      0.00000
    416       8.7614      0.00000
    417       8.7647      0.00000
    418       8.7747      0.00000
    419       8.7811      0.00000
    420       8.7842      0.00000
    421       8.7892      0.00000
    422       8.7931      0.00000
    423       8.8014      0.00000
    424       8.8074      0.00000
    425       8.8087      0.00000
    426       8.8162      0.00000
    427       8.8270      0.00000
    428       8.8284      0.00000
    429       8.8319      0.00000
    430       8.8367      0.00000
    431       8.8416      0.00000
    432       8.8474      0.00000
    433       8.8501      0.00000
    434       8.8571      0.00000
    435       8.8617      0.00000
    436       8.8728      0.00000
    437       8.8733      0.00000
    438       8.8747      0.00000
    439       8.8838      0.00000
    440       8.8875      0.00000
    441       8.8973      0.00000
    442       8.9028      0.00000
    443       8.9115      0.00000
    444       8.9163      0.00000
    445       8.9195      0.00000
    446       8.9250      0.00000
    447       8.9284      0.00000
    448       8.9329      0.00000
    449       8.9410      0.00000
    450       8.9511      0.00000
    451       8.9652      0.00000
    452       8.9763      0.00000
    453       8.9798      0.00000
    454       8.9820      0.00000
    455       8.9881      0.00000
    456       8.9935      0.00000
    457       9.0045      0.00000
    458       9.0142      0.00000
    459       9.0271      0.00000
    460       9.0349      0.00000
    461       9.0424      0.00000
    462       9.0540      0.00000
    463       9.0735      0.00000
    464       9.0843      0.00000
 Fermi energy:         7.8067031402

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.0134      1.00000
      2     -30.5374      1.00000
      3     -30.4386      1.00000
      4     -30.4280      1.00000
      5     -30.4213      1.00000
      6     -30.3943      1.00000
      7     -30.3883      1.00000
      8     -30.3687      1.00000
      9     -30.3593      1.00000
     10     -30.3539      1.00000
     11     -30.3223      1.00000
     12     -30.3156      1.00000
     13     -30.2881      1.00000
     14     -30.2839      1.00000
     15     -30.2770      1.00000
     16     -30.2551      1.00000
     17     -30.2546      1.00000
     18     -30.2447      1.00000
     19     -30.2374      1.00000
     20     -30.2209      1.00000
     21     -30.2135      1.00000
     22     -30.1727      1.00000
     23     -30.1677      1.00000
     24     -30.1606      1.00000
     25     -30.1448      1.00000
     26     -30.1294      1.00000
     27     -30.1176      1.00000
     28     -30.1082      1.00000
     29     -30.0718      1.00000
     30     -29.9410      1.00000
     31     -28.6474      1.00000
     32     -27.7223      1.00000
     33     -16.2176      1.00000
     34     -16.1373      1.00000
     35     -16.0933      1.00000
     36     -15.8408      1.00000
     37     -15.8241      1.00000
     38     -15.7705      1.00000
     39     -15.7371      1.00000
     40     -15.6895      1.00000
     41     -15.5149      1.00000
     42     -15.4829      1.00000
     43     -15.4099      1.00000
     44     -15.3949      1.00000
     45     -15.3792      1.00000
     46     -15.3441      1.00000
     47     -15.3092      1.00000
     48     -15.2963      1.00000
     49     -15.2635      1.00000
     50     -15.2571      1.00000
     51     -15.2464      1.00000
     52     -15.2455      1.00000
     53     -15.2366      1.00000
     54     -15.2046      1.00000
     55     -15.1988      1.00000
     56     -15.1841      1.00000
     57     -15.1367      1.00000
     58     -15.1262      1.00000
     59     -15.1143      1.00000
     60     -15.0931      1.00000
     61     -15.0798      1.00000
     62     -15.0384      1.00000
     63     -15.0274      1.00000
     64     -14.9804      1.00000
     65     -14.9599      1.00000
     66     -14.9295      1.00000
     67     -14.8620      1.00000
     68     -14.8121      1.00000
     69     -14.6527      1.00000
     70     -14.4891      1.00000
     71     -14.4636      1.00000
     72     -14.4506      1.00000
     73     -14.4179      1.00000
     74     -14.4000      1.00000
     75     -14.3824      1.00000
     76     -14.3269      1.00000
     77     -14.2966      1.00000
     78     -14.2718      1.00000
     79     -14.2317      1.00000
     80     -14.1474      1.00000
     81     -13.9166      1.00000
     82     -13.3024      1.00000
     83     -13.2656      1.00000
     84     -13.2494      1.00000
     85     -13.2326      1.00000
     86     -13.2146      1.00000
     87     -13.1773      1.00000
     88     -13.1437      1.00000
     89     -13.0983      1.00000
     90     -12.9617      1.00000
     91     -12.9074      1.00000
     92     -12.8998      1.00000
     93     -12.8640      1.00000
     94     -12.7034      1.00000
     95     -12.5378      1.00000
     96     -12.1960      1.00000
     97     -12.1279      1.00000
     98     -12.0721      1.00000
     99     -12.0436      1.00000
    100     -12.0302      1.00000
    101     -12.0161      1.00000
    102     -12.0008      1.00000
    103     -11.9611      1.00000
    104     -11.9187      1.00000
    105     -11.9113      1.00000
    106     -11.8955      1.00000
    107     -11.8491      1.00000
    108     -11.7982      1.00000
    109     -11.7973      1.00000
    110     -11.7381      1.00000
    111     -11.7291      1.00000
    112     -11.6974      1.00000
    113     -11.6910      1.00000
    114     -11.6755      1.00000
    115     -11.6698      1.00000
    116     -11.6564      1.00000
    117     -11.6383      1.00000
    118     -11.6277      1.00000
    119     -11.6238      1.00000
    120     -11.6150      1.00000
    121     -11.6098      1.00000
    122     -11.6037      1.00000
    123     -11.5924      1.00000
    124     -11.5820      1.00000
    125     -11.5756      1.00000
    126     -11.5605      1.00000
    127     -11.5557      1.00000
    128     -11.5428      1.00000
    129     -11.5279      1.00000
    130     -11.5090      1.00000
    131     -11.4835      1.00000
    132     -11.4825      1.00000
    133     -11.4596      1.00000
    134     -11.4253      1.00000
    135     -11.3541      1.00000
    136     -11.3206      1.00000
    137     -11.2170      1.00000
    138     -11.1788      1.00000
    139     -11.0489      1.00000
    140     -10.8883      1.00000
    141     -10.6976      1.00000
    142     -10.6482      1.00000
    143     -10.5687      1.00000
    144     -10.1416      1.00000
    145     -10.1078      1.00000
    146     -10.0577      1.00000
    147     -10.0380      1.00000
    148     -10.0107      1.00000
    149      -9.9703      1.00000
    150      -9.9549      1.00000
    151      -9.9417      1.00000
    152      -9.9207      1.00000
    153      -9.8872      1.00000
    154      -9.8665      1.00000
    155      -9.7414      1.00000
    156      -9.6922      1.00000
    157      -9.5982      1.00000
    158      -9.5882      1.00000
    159      -9.5609      1.00000
    160      -9.5447      1.00000
    161      -9.5009      1.00000
    162      -9.4956      1.00000
    163      -9.4614      1.00000
    164      -9.4369      1.00000
    165      -9.4212      1.00000
    166      -9.3811      1.00000
    167      -9.3507      1.00000
    168      -9.3366      1.00000
    169      -9.2926      1.00000
    170      -9.2515      1.00000
    171      -9.2379      1.00000
    172      -9.2296      1.00000
    173      -9.2104      1.00000
    174      -9.1957      1.00000
    175      -9.1735      1.00000
    176      -9.1576      1.00000
    177      -9.1302      1.00000
    178      -9.0498      1.00000
    179      -9.0456      1.00000
    180      -8.9718      1.00000
    181      -8.9125      1.00000
    182      -8.7660      1.00000
    183      -8.7325      1.00000
    184      -8.6839      1.00000
    185      -8.4866      1.00000
    186      -8.3240      1.00000
    187      -8.3068      1.00000
    188      -8.2394      1.00000
    189      -7.6495      1.00000
    190      -7.5952      1.00000
    191      -7.5625      1.00000
    192       0.2103      1.00000
    193       0.2453      1.00000
    194       0.2478      1.00000
    195       0.2586      1.00000
    196       0.2706      1.00000
    197       0.2753      1.00000
    198       1.0859      1.00000
    199       1.1131      1.00000
    200       1.1205      1.00000
    201       1.1495      1.00000
    202       1.1625      1.00000
    203       1.1717      1.00000
    204       1.1860      1.00000
    205       1.1985      1.00000
    206       1.2074      1.00000
    207       1.2204      1.00000
    208       1.2324      1.00000
    209       1.2433      1.00000
    210       1.2697      1.00000
    211       1.2784      1.00000
    212       1.2896      1.00000
    213       1.2985      1.00000
    214       1.3164      1.00000
    215       1.3360      1.00000
    216       1.3513      1.00000
    217       1.3653      1.00000
    218       1.3749      1.00000
    219       1.3833      1.00000
    220       1.4077      1.00000
    221       1.4117      1.00000
    222       1.4185      1.00000
    223       1.4393      1.00000
    224       1.5280      1.00000
    225       1.5306      1.00000
    226       1.5599      1.00000
    227       1.5814      1.00000
    228       1.5860      1.00000
    229       1.6012      1.00000
    230       1.6145      1.00000
    231       1.6218      1.00000
    232       1.6364      1.00000
    233       1.6443      1.00000
    234       1.6566      1.00000
    235       1.6707      1.00000
    236       1.6760      1.00000
    237       1.6947      1.00000
    238       1.7007      1.00000
    239       1.7108      1.00000
    240       1.7206      1.00000
    241       1.7470      1.00000
    242       1.7479      1.00000
    243       1.7764      1.00000
    244       1.7924      1.00000
    245       1.8125      1.00000
    246       1.8565      1.00000
    247       1.8664      1.00000
    248       1.8839      1.00000
    249       1.8997      1.00000
    250       1.9366      1.00000
    251       1.9429      1.00000
    252       1.9764      1.00000
    253       1.9932      1.00000
    254       2.0033      1.00000
    255       2.0192      1.00000
    256       2.0331      1.00000
    257       2.0907      1.00000
    258       2.1249      1.00000
    259       2.1376      1.00000
    260       2.1609      1.00000
    261       2.1835      1.00000
    262       2.2342      1.00000
    263       2.2480      1.00000
    264       2.2754      1.00000
    265       2.3121      1.00000
    266       2.4481      1.00000
    267       2.4553      1.00000
    268       2.4857      1.00000
    269       2.5054      1.00000
    270       2.5194      1.00000
    271       2.5299      1.00000
    272       2.5404      1.00000
    273       2.5576      1.00000
    274       2.5936      1.00000
    275       2.6566      1.00000
    276       2.6932      1.00000
    277       2.7435      1.00000
    278       2.8472      1.00000
    279       2.8811      1.00000
    280       2.9365      1.00000
    281       2.9519      1.00000
    282       2.9764      1.00000
    283       2.9940      1.00000
    284       2.9961      1.00000
    285       3.0058      1.00000
    286       3.0282      1.00000
    287       3.0566      1.00000
    288       3.0690      1.00000
    289       3.0769      1.00000
    290       3.0970      1.00000
    291       3.1162      1.00000
    292       3.1200      1.00000
    293       3.1341      1.00000
    294       3.1621      1.00000
    295       3.1911      1.00000
    296       3.2014      1.00000
    297       3.2098      1.00000
    298       3.2428      1.00000
    299       3.2546      1.00000
    300       3.2626      1.00000
    301       3.2822      1.00000
    302       3.2937      1.00000
    303       3.3033      1.00000
    304       3.3186      1.00000
    305       3.3286      1.00000
    306       3.3445      1.00000
    307       3.3570      1.00000
    308       3.3620      1.00000
    309       3.3759      1.00000
    310       3.3884      1.00000
    311       3.4001      1.00000
    312       3.4011      1.00000
    313       3.4146      1.00000
    314       3.4325      1.00000
    315       3.4437      1.00000
    316       3.4553      1.00000
    317       3.4766      1.00000
    318       3.4930      1.00000
    319       3.5335      1.00000
    320       3.5572      1.00000
    321       3.5838      1.00000
    322       3.5868      1.00000
    323       3.5996      1.00000
    324       3.6308      1.00000
    325       3.6526      1.00000
    326       3.6618      1.00000
    327       3.6775      1.00000
    328       3.6874      1.00000
    329       3.7126      1.00000
    330       3.7307      1.00000
    331       3.7640      1.00000
    332       3.7656      1.00000
    333       3.7949      1.00000
    334       3.8004      1.00000
    335       3.8292      1.00000
    336       3.8341      1.00000
    337       3.8546      1.00000
    338       3.8581      1.00000
    339       3.8740      1.00000
    340       3.8882      1.00000
    341       3.9014      1.00000
    342       3.9110      1.00000
    343       3.9263      1.00000
    344       3.9305      1.00000
    345       3.9467      1.00000
    346       3.9624      1.00000
    347       3.9658      1.00000
    348       3.9936      1.00000
    349       4.0043      1.00000
    350       4.0472      1.00000
    351       4.0672      1.00000
    352       4.0853      1.00000
    353       4.1131      1.00000
    354       4.1431      1.00000
    355       4.1752      1.00000
    356       4.2641      1.00000
    357       4.2955      1.00000
    358       4.3124      1.00000
    359       4.3843      1.00000
    360       4.3870      1.00000
    361       4.4013      1.00000
    362       4.4274      1.00000
    363       4.4430      1.00000
    364       4.4570      1.00000
    365       4.4686      1.00000
    366       4.4999      1.00000
    367       4.5131      1.00000
    368       4.5349      1.00000
    369       4.6300      1.00000
    370       4.6582      1.00000
    371       4.6783      1.00000
    372       4.7027      1.00000
    373       4.7308      1.00000
    374       4.7354      1.00000
    375       4.7651      1.00000
    376       4.7856      1.00000
    377       4.8343      1.00000
    378       4.8666      1.00000
    379       4.8708      1.00000
    380       4.9564      1.00000
    381       7.5747      1.00000
    382       8.2798      0.00000
    383       8.2972      0.00000
    384       8.3661      0.00000
    385       8.4007      0.00000
    386       8.4215      0.00000
    387       8.4532      0.00000
    388       8.4778      0.00000
    389       8.5152      0.00000
    390       8.5165      0.00000
    391       8.5375      0.00000
    392       8.5624      0.00000
    393       8.5709      0.00000
    394       8.5903      0.00000
    395       8.6088      0.00000
    396       8.6174      0.00000
    397       8.6421      0.00000
    398       8.6460      0.00000
    399       8.6523      0.00000
    400       8.6632      0.00000
    401       8.6674      0.00000
    402       8.6764      0.00000
    403       8.6811      0.00000
    404       8.6876      0.00000
    405       8.6941      0.00000
    406       8.7047      0.00000
    407       8.7099      0.00000
    408       8.7135      0.00000
    409       8.7257      0.00000
    410       8.7293      0.00000
    411       8.7437      0.00000
    412       8.7454      0.00000
    413       8.7534      0.00000
    414       8.7603      0.00000
    415       8.7624      0.00000
    416       8.7649      0.00000
    417       8.7785      0.00000
    418       8.7816      0.00000
    419       8.7855      0.00000
    420       8.8035      0.00000
    421       8.8060      0.00000
    422       8.8115      0.00000
    423       8.8145      0.00000
    424       8.8194      0.00000
    425       8.8259      0.00000
    426       8.8290      0.00000
    427       8.8342      0.00000
    428       8.8361      0.00000
    429       8.8416      0.00000
    430       8.8475      0.00000
    431       8.8529      0.00000
    432       8.8546      0.00000
    433       8.8576      0.00000
    434       8.8636      0.00000
    435       8.8688      0.00000
    436       8.8761      0.00000
    437       8.8834      0.00000
    438       8.8857      0.00000
    439       8.8925      0.00000
    440       8.8990      0.00000
    441       8.9027      0.00000
    442       8.9090      0.00000
    443       8.9269      0.00000
    444       8.9320      0.00000
    445       8.9402      0.00000
    446       8.9492      0.00000
    447       8.9526      0.00000
    448       8.9584      0.00000
    449       8.9642      0.00000
    450       8.9703      0.00000
    451       8.9769      0.00000
    452       8.9787      0.00000
    453       8.9854      0.00000
    454       8.9929      0.00000
    455       9.0008      0.00000
    456       9.0069      0.00000
    457       9.0144      0.00000
    458       9.0199      0.00000
    459       9.0279      0.00000
    460       9.0288      0.00000
    461       9.0362      0.00000
    462       9.0610      0.00000
    463       9.0919      0.00000
    464       9.2053      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.754 -16.329   0.019   0.016   0.017  -0.011  -0.010  -0.011
-16.329   8.075  -0.010  -0.008  -0.008   0.007   0.006   0.006
  0.019  -0.010  10.590  -0.001  -0.000  -5.315   0.002   0.001
  0.016  -0.008  -0.001  10.589   0.006   0.002  -5.313  -0.005
  0.017  -0.008  -0.000   0.006  10.589   0.001  -0.005  -5.315
 -0.011   0.007  -5.315   0.002   0.001  14.044  -0.002  -0.001
 -0.010   0.006   0.002  -5.313  -0.005  -0.002  14.043   0.004
 -0.011   0.006   0.001  -0.005  -5.315  -0.001   0.004  14.044
 -0.000  -0.000   0.005   0.000   0.006  -0.002  -0.000  -0.002
 -0.001   0.000   0.005   0.006   0.000  -0.002  -0.002  -0.000
 -0.000   0.000  -0.003   0.005  -0.003   0.001  -0.003   0.001
  0.003  -0.001   0.000   0.005   0.005  -0.000  -0.003  -0.002
 -0.000   0.000  -0.006  -0.000   0.005   0.002  -0.000  -0.003
  0.000  -0.000  -0.010  -0.000  -0.011   0.005   0.000   0.005
  0.002  -0.000  -0.009  -0.011  -0.000   0.004   0.005   0.000
  0.001  -0.000   0.006  -0.011   0.005  -0.003   0.006  -0.003
 -0.007   0.003  -0.000  -0.009  -0.009   0.000   0.005   0.005
  0.001  -0.000   0.011   0.000  -0.009  -0.005   0.000   0.005
  0.001  -0.001   0.013   0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001  -0.000  -0.001  -0.002   0.002   0.000   0.001
  0.000  -0.000   0.009  -0.002   0.000  -0.002   0.000  -0.000
 -0.002   0.001   0.002  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.008  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.001   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
  0.001  -0.001   0.012   0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001  -0.000  -0.001  -0.002   0.002   0.000   0.001
  0.000  -0.000   0.008  -0.002   0.000  -0.002   0.000  -0.000
 -0.002   0.001   0.002  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.008  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.001   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.750 -16.326   0.019   0.016   0.017  -0.011  -0.010  -0.011
-16.326   8.072  -0.010  -0.008  -0.008   0.007   0.006   0.006
  0.019  -0.010  10.588  -0.001  -0.000  -5.313   0.002   0.001
  0.016  -0.008  -0.001  10.587   0.006   0.002  -5.312  -0.005
  0.017  -0.008  -0.000   0.006  10.586   0.001  -0.005  -5.312
 -0.011   0.007  -5.313   0.002   0.001  14.042  -0.002  -0.001
 -0.010   0.006   0.002  -5.312  -0.005  -0.002  14.041   0.004
 -0.011   0.006   0.001  -0.005  -5.312  -0.001   0.004  14.042
 -0.000  -0.000   0.005   0.000   0.006  -0.002  -0.000  -0.002
 -0.001   0.000   0.005   0.006   0.000  -0.002  -0.002  -0.000
 -0.000  -0.000  -0.003   0.005  -0.003   0.001  -0.003   0.001
  0.003  -0.001   0.000   0.005   0.005  -0.000  -0.003  -0.002
 -0.000   0.000  -0.006  -0.000   0.005   0.002  -0.000  -0.003
  0.000   0.000  -0.010  -0.000  -0.011   0.005   0.000   0.005
  0.002  -0.000  -0.009  -0.011  -0.000   0.004   0.005   0.000
  0.000   0.000   0.006  -0.011   0.005  -0.003   0.006  -0.003
 -0.007   0.003  -0.000  -0.009  -0.009   0.000   0.005   0.005
  0.001  -0.000   0.011   0.000  -0.009  -0.005   0.000   0.005
  0.001  -0.001   0.012   0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001  -0.000  -0.001  -0.002   0.002   0.000   0.001
  0.000  -0.000   0.009  -0.002   0.000  -0.002   0.000  -0.000
 -0.002   0.001   0.002  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.008  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.001   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
  0.001  -0.001   0.012   0.000  -0.002  -0.004   0.000   0.001
 -0.002   0.001  -0.000  -0.001  -0.002   0.002   0.000   0.001
  0.000  -0.000   0.008  -0.002   0.000  -0.002   0.000  -0.000
 -0.002   0.001   0.002  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.008  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.001  -0.002  -0.000  -0.001   0.002
 -0.001   0.001  -0.000  -0.001  -0.011  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.308   0.002   0.001   0.002   0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.308   0.947   0.017   0.012   0.016  -0.005  -0.005  -0.006   0.003  -0.014  -0.004   0.049  -0.005   0.001  -0.002  -0.001
  0.002   0.017   2.060  -0.000   0.000  -0.083   0.001  -0.000   0.012   0.010  -0.001  -0.006  -0.004   0.000   0.000   0.000
  0.001   0.012  -0.000   2.060   0.001   0.001  -0.082  -0.001  -0.005   0.011  -0.003   0.008  -0.001  -0.000  -0.000  -0.001
  0.002   0.016   0.000   0.001   2.060  -0.000  -0.001  -0.082   0.008  -0.005  -0.003   0.009   0.001  -0.000  -0.000   0.000
  0.000  -0.005  -0.083   0.001  -0.000   0.019  -0.000   0.000  -0.006  -0.005   0.000   0.003   0.000  -0.001  -0.001  -0.000
  0.000  -0.005   0.001  -0.082  -0.001  -0.000   0.018   0.001   0.003  -0.004   0.002  -0.005   0.000   0.001  -0.001   0.000
  0.000  -0.006  -0.000  -0.001  -0.082   0.000   0.001   0.019  -0.003   0.003   0.001  -0.005   0.000  -0.001   0.001   0.000
  0.000   0.003   0.012  -0.005   0.008  -0.006   0.003  -0.003   0.782   0.053   0.003  -0.007  -0.022   0.154   0.012   0.001
  0.001  -0.014   0.010   0.011  -0.005  -0.005  -0.004   0.003   0.053   0.779   0.008   0.006   0.007   0.012   0.154   0.002
  0.000  -0.004  -0.001  -0.003  -0.003   0.000   0.002   0.001   0.003   0.008   0.271  -0.012   0.001   0.001   0.002   0.049
 -0.000   0.049  -0.006   0.008   0.009   0.003  -0.005  -0.005  -0.007   0.006  -0.012   0.776   0.001  -0.001   0.002  -0.002
 -0.000  -0.005  -0.004  -0.001   0.001   0.000   0.000   0.000  -0.022   0.007   0.001   0.001   0.273  -0.005   0.002   0.000
 -0.000   0.001   0.000  -0.000  -0.000  -0.001   0.001  -0.001   0.154   0.012   0.001  -0.001  -0.005   0.032   0.003   0.000
 -0.000  -0.002   0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.012   0.154   0.002   0.002   0.002   0.003   0.032   0.000
 -0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000   0.000   0.001   0.002   0.049  -0.002   0.000   0.000   0.000   0.009
  0.001   0.010  -0.000  -0.000  -0.000   0.001  -0.001  -0.001  -0.001   0.002  -0.002   0.153   0.000  -0.000   0.001  -0.001
  0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005   0.002   0.000   0.000   0.049  -0.001   0.000   0.000
  0.002   0.053   0.255   0.011  -0.029  -0.164  -0.001   0.014   0.077   0.064  -0.010  -0.020   0.025   0.015   0.012  -0.001
  0.001  -0.118   0.039   0.005  -0.005  -0.045  -0.007   0.002   0.198   0.186   0.041   0.118   0.065   0.041   0.040   0.008
 -0.002   0.056   0.187  -0.014   0.008  -0.125  -0.001  -0.004   0.029   0.008   0.031  -0.010  -0.008   0.005   0.001   0.005
  0.001  -0.132   0.018  -0.322  -0.025  -0.009   0.209   0.029   0.099  -0.062   0.052  -0.095   0.003   0.021  -0.010   0.009
  0.002   0.046   0.006  -0.006   0.189  -0.004  -0.006  -0.125   0.037  -0.010   0.045   0.009   0.001   0.006  -0.002   0.008
  0.002  -0.007   0.032   0.004  -0.003  -0.008   0.002  -0.002   0.057  -0.010  -0.001  -0.011   0.057   0.012  -0.003  -0.000
  0.000  -0.113  -0.020  -0.017  -0.247   0.016   0.018   0.166  -0.042   0.110   0.036  -0.079   0.059  -0.007   0.024   0.007
 -0.001  -0.063  -0.321  -0.009   0.036   0.187   0.001  -0.016  -0.086  -0.074   0.011   0.021  -0.028  -0.017  -0.014   0.001
 -0.001   0.126  -0.053  -0.006   0.008   0.051   0.007  -0.003  -0.219  -0.204  -0.045  -0.133  -0.073  -0.044  -0.043  -0.009
  0.002  -0.065  -0.237   0.016  -0.009   0.142   0.001   0.004  -0.034  -0.009  -0.036   0.010   0.009  -0.006  -0.001  -0.006
 -0.002   0.149  -0.025   0.407   0.036   0.012  -0.238  -0.033  -0.108   0.073  -0.059   0.107  -0.003  -0.023   0.011  -0.010
 -0.002  -0.053  -0.007   0.005  -0.239   0.004   0.007   0.142  -0.044   0.011  -0.049  -0.012  -0.000  -0.007   0.003  -0.009
 -0.002   0.007  -0.036  -0.004   0.003   0.009  -0.002   0.002  -0.063   0.009   0.001   0.013  -0.063  -0.013   0.003   0.000
 -0.001   0.129   0.026   0.023   0.313  -0.017  -0.021  -0.189   0.048  -0.120  -0.040   0.090  -0.066   0.008  -0.025  -0.007
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.001   0.000  -0.001   0.000   0.000   0.000
  0.000   0.000  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.001  -0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.001  -0.001   0.001  -0.000   0.000  -0.000
  0.000   0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.001   0.001   0.000  -0.001  -0.000   0.000   0.000
 -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000   0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.001  -0.001   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.001  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.001  -0.000   0.001   0.001  -0.001   0.000  -0.000   0.000
 -0.000  -0.001  -0.001  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.001   0.000  -0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -33.07     11.22
 species Ce NT=   1 L=   0     0.990    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.986     0.988
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.960   0.804   9.644
    2        2.032   5.844   0.972   0.817   9.665
    3        2.034   5.848   0.973   0.815   9.669
    4        2.032   5.846   0.952   0.787   9.618
    5        2.029   5.843   0.927   0.776   9.576
    6        2.028   5.841   0.928   0.777   9.574
    7        2.032   5.847   0.950   0.784   9.613
    8        2.030   5.843   0.942   0.759   9.575
    9        2.063   5.827   1.043   1.786  10.719
   10        2.030   5.841   0.926   0.785   9.582
   11        2.032   5.845   0.941   0.769   9.587
   12        2.031   5.844   0.949   0.792   9.617
   13        2.033   5.848   0.965   0.791   9.637
   14        2.033   5.847   0.954   0.788   9.621
   15        2.033   5.844   0.955   0.796   9.628
   16        2.032   5.842   0.942   0.782   9.599
   17        2.066   5.794   0.838   1.000   9.698
   18        2.033   5.846   0.954   0.782   9.615
   19        2.033   5.848   0.949   0.756   9.587
   20        2.041   5.832   1.015   0.807   9.695
   21        2.044   5.829   1.040   0.852   9.765
   22        2.033   5.847   0.959   0.791   9.631
   23        2.034   5.848   0.958   0.773   9.613
   24        2.031   5.844   0.936   0.779   9.590
   25        2.033   5.848   0.967   0.793   9.641
   26        2.037   5.851   0.983   0.798   9.668
   27        2.033   5.845   0.959   0.774   9.611
   28        2.043   5.838   0.792   0.416   9.089
   29        2.034   5.848   0.965   0.791   9.639
   30        2.031   5.843   0.943   0.777   9.594
   31        2.035   5.849   0.970   0.787   9.641
   32        2.031   5.843   0.937   0.772   9.584
   33        1.577   3.501   0.000   0.000   5.078
   34        1.575   3.530   0.000   0.000   5.106
   35        1.578   3.511   0.000   0.000   5.089
   36        1.578   3.511   0.000   0.000   5.089
   37        1.580   3.528   0.000   0.000   5.108
   38        1.579   3.514   0.000   0.000   5.093
   39        1.579   3.503   0.000   0.000   5.082
   40        1.578   3.510   0.000   0.000   5.087
   41        1.577   3.540   0.000   0.000   5.117
   42        1.579   3.516   0.000   0.000   5.095
   43        1.576   3.505   0.000   0.000   5.081
   44        1.576   3.498   0.000   0.000   5.074
   45        1.577   3.528   0.000   0.000   5.106
   46        1.579   3.493   0.000   0.000   5.072
   47        1.578   3.522   0.000   0.000   5.100
   48        1.578   3.512   0.000   0.000   5.090
   49        1.579   3.513   0.000   0.000   5.092
   50        1.576   3.500   0.000   0.000   5.076
   51        1.578   3.506   0.000   0.000   5.084
   52        1.579   3.508   0.000   0.000   5.086
   53        1.578   3.512   0.000   0.000   5.090
   54        1.579   3.486   0.000   0.000   5.065
   55        1.578   3.504   0.000   0.000   5.082
   56        1.578   3.512   0.000   0.000   5.090
   57        1.578   3.507   0.000   0.000   5.086
   58        1.578   3.519   0.000   0.000   5.097
   59        1.576   3.502   0.000   0.000   5.078
   60        1.575   3.495   0.000   0.000   5.071
   61        1.577   3.502   0.000   0.000   5.079
   62        1.576   3.500   0.000   0.000   5.077
   63        1.578   3.472   0.000   0.000   5.051
   64        1.582   3.494   0.000   0.000   5.075
   65        1.579   3.505   0.000   0.000   5.084
   66        1.578   3.508   0.000   0.000   5.086
   67        1.577   3.506   0.000   0.000   5.084
   68        1.578   3.455   0.000   0.000   5.033
   69        1.576   3.503   0.000   0.000   5.080
   70        1.579   3.514   0.000   0.000   5.093
   71        1.573   3.462   0.000   0.000   5.035
   72        1.575   3.437   0.000   0.000   5.012
   73        1.578   3.506   0.000   0.000   5.084
   74        1.578   3.509   0.000   0.000   5.086
   75        1.579   3.513   0.000   0.000   5.092
   76        1.579   3.512   0.000   0.000   5.091
   77        1.576   3.506   0.000   0.000   5.082
   78        1.578   3.511   0.000   0.000   5.089
   79        1.577   3.510   0.000   0.000   5.087
   80        1.580   3.530   0.000   0.000   5.109
   81        1.579   3.514   0.000   0.000   5.092
   82        1.581   3.532   0.000   0.000   5.112
   83        1.574   3.481   0.000   0.000   5.056
   84        1.579   3.523   0.000   0.000   5.102
   85        1.577   3.510   0.000   0.000   5.086
   86        1.578   3.505   0.000   0.000   5.083
   87        1.578   3.507   0.000   0.000   5.085
   88        1.576   3.503   0.000   0.000   5.079
   89        1.578   3.532   0.000   0.000   5.109
   90        1.578   3.526   0.000   0.000   5.104
   91        1.579   3.547   0.000   0.000   5.125
   92        1.578   3.508   0.000   0.000   5.086
   93        1.579   3.505   0.000   0.000   5.084
   94        1.578   3.508   0.000   0.000   5.086
   95        1.578   3.512   0.000   0.000   5.090
--------------------------------------------------
tot        164.526 407.905  30.448  26.056 628.935



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.001   0.013   0.014
    2        0.000  -0.000   0.001   0.025   0.026
    3       -0.000  -0.000   0.001   0.014   0.015
    4        0.000  -0.000   0.000   0.002   0.002
    5       -0.000  -0.000   0.001   0.002   0.003
    6       -0.000  -0.000   0.001   0.003   0.003
    7        0.000  -0.000   0.000   0.002   0.002
    8        0.000  -0.001   0.001   0.010   0.010
    9       -0.005  -0.000   0.009   0.747   0.750
   10       -0.000  -0.000   0.001   0.005   0.005
   11        0.000  -0.001   0.000   0.006   0.007
   12       -0.000  -0.000   0.001   0.004   0.005
   13        0.000  -0.000   0.000   0.002   0.002
   14        0.000   0.000  -0.000  -0.001  -0.001
   15       -0.000   0.000  -0.000  -0.002  -0.002
   16        0.000  -0.000   0.001   0.004   0.004
   17        0.001   0.005  -0.035  -0.658  -0.687
   18        0.000  -0.000   0.000   0.002   0.002
   19        0.000  -0.001   0.001   0.009   0.009
   20        0.000  -0.002  -0.005  -0.022  -0.029
   21        0.000  -0.001  -0.005  -0.022  -0.027
   22        0.000  -0.000   0.000   0.000   0.000
   23        0.000  -0.000   0.000   0.004   0.004
   24       -0.000  -0.000   0.000   0.005   0.005
   25       -0.000  -0.000   0.000   0.001   0.001
   26        0.000  -0.000  -0.000  -0.001  -0.001
   27       -0.000  -0.000   0.000   0.002   0.002
   28       -0.002  -0.002   0.006   0.030   0.033
   29        0.000  -0.000   0.000   0.002   0.003
   30        0.000  -0.000   0.000   0.003   0.003
   31       -0.000  -0.000  -0.000   0.002   0.002
   32        0.000  -0.000   0.000   0.006   0.006
   33       -0.000  -0.002   0.000   0.000  -0.002
   34        0.000   0.001   0.000   0.000   0.001
   35       -0.000  -0.002   0.000   0.000  -0.002
   36       -0.000  -0.001   0.000   0.000  -0.001
   37       -0.000  -0.001   0.000   0.000  -0.001
   38       -0.000  -0.003   0.000   0.000  -0.003
   39       -0.000  -0.001   0.000   0.000  -0.001
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.007   0.000   0.000  -0.007
   42       -0.000  -0.001   0.000   0.000  -0.001
   43       -0.000  -0.000   0.000   0.000  -0.000
   44        0.000   0.002   0.000   0.000   0.002
   45       -0.000  -0.006   0.000   0.000  -0.006
   46       -0.000  -0.002   0.000   0.000  -0.002
   47        0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.001   0.000   0.000  -0.001
   49       -0.000  -0.002   0.000   0.000  -0.002
   50       -0.000  -0.001   0.000   0.000  -0.002
   51       -0.000  -0.001   0.000   0.000  -0.001
   52       -0.000  -0.002   0.000   0.000  -0.002
   53       -0.000  -0.002   0.000   0.000  -0.002
   54       -0.000  -0.002   0.000   0.000  -0.003
   55       -0.000  -0.001   0.000   0.000  -0.001
   56       -0.000  -0.001   0.000   0.000  -0.001
   57       -0.000  -0.003   0.000   0.000  -0.003
   58       -0.000  -0.001   0.000   0.000  -0.001
   59       -0.000  -0.001   0.000   0.000  -0.001
   60        0.000   0.003   0.000   0.000   0.004
   61       -0.000  -0.001   0.000   0.000  -0.001
   62       -0.000  -0.001   0.000   0.000  -0.001
   63       -0.000  -0.003   0.000   0.000  -0.003
   64       -0.000  -0.004   0.000   0.000  -0.004
   65       -0.000  -0.002   0.000   0.000  -0.002
   66       -0.000  -0.002   0.000   0.000  -0.002
   67       -0.000  -0.002   0.000   0.000  -0.002
   68       -0.000  -0.003   0.000   0.000  -0.003
   69       -0.000  -0.001   0.000   0.000  -0.001
   70       -0.000  -0.001   0.000   0.000  -0.001
   71       -0.000  -0.003   0.000   0.000  -0.004
   72       -0.000  -0.004   0.000   0.000  -0.004
   73       -0.000  -0.001   0.000   0.000  -0.001
   74       -0.000  -0.001   0.000   0.000  -0.002
   75       -0.000  -0.001   0.000   0.000  -0.001
   76       -0.000  -0.001   0.000   0.000  -0.001
   77        0.001   0.016   0.000   0.000   0.017
   78       -0.000  -0.001   0.000   0.000  -0.001
   79        0.000   0.005   0.000   0.000   0.005
   80        0.000  -0.002   0.000   0.000  -0.002
   81       -0.000  -0.001   0.000   0.000  -0.001
   82       -0.000  -0.002   0.000   0.000  -0.002
   83       -0.000  -0.001   0.000   0.000  -0.001
   84       -0.000   0.001   0.000   0.000   0.000
   85       -0.000  -0.001   0.000   0.000  -0.001
   86       -0.000  -0.002   0.000   0.000  -0.002
   87       -0.000  -0.002   0.000   0.000  -0.002
   88       -0.000  -0.001   0.000   0.000  -0.001
   89       -0.000  -0.007   0.000   0.000  -0.007
   90       -0.000  -0.006   0.000   0.000  -0.006
   91       -0.000  -0.004   0.000   0.000  -0.004
   92       -0.000  -0.001   0.000   0.000  -0.001
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.001   0.000   0.000  -0.001
   95       -0.000  -0.001   0.000   0.000  -0.001
--------------------------------------------------
tot         -0.008  -0.087  -0.020   0.200   0.086

    CHARGE:  cpu time      0.0759: real time      0.0759
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     55.1730: real time     55.2043
    FORNL :  cpu time      0.6436: real time      0.6443
    STRESS:  cpu time      1.9466: real time      1.9482
    FORCOR:  cpu time      0.2725: real time      0.2729
    FORHAR:  cpu time      0.0243: real time      0.0243
    MIXING:  cpu time      0.0006: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18325.45167-18326.79252-18313.73636    -5.58605   -87.60307    62.54612
  Hartree  3594.83158  3613.45320  3643.58481     3.87693   -59.56331    42.45798
  E(xc)   -2770.89812 -2770.92943 -2771.00376     0.08139    -0.19966     0.16398
  Local   -1499.23826 -1515.47295 -1559.38225     2.88277   147.36055  -105.06676
  n-local   722.56888   722.52693   724.54599    -0.11063     1.44401    -0.45258
  augment  -572.36631  -572.55315  -573.47744    -1.93964     0.92673    -0.63404
  Kinetic 15521.94558 15520.56992 15515.44865    -1.34317    -1.21181    -0.73351
  Fock     -979.94990  -979.87064  -977.12241     3.16854     0.65359    -1.17556
  -------------------------------------------------------------------------------------
  Total      51.61387    51.10345    49.02932     1.03014     1.80701    -2.89435
  in kB      66.91334    66.25162    63.56268     1.33549     2.34265    -3.75230
  external pressure =       65.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.516E+01 -.169E+02 -.183E+02   -.429E+01 0.224E+02 0.239E+02   0.543E+00 0.562E+00 0.535E+00   -.151E+01 -.661E+01 -.631E+01
   0.839E+01 -.126E+02 -.156E+02   -.143E+02 0.125E+02 0.218E+02   -.686E-01 -.123E+00 -.150E+00   0.617E+01 0.226E+00 -.607E+01
   0.180E+02 -.161E+02 0.564E+01   -.241E+02 0.222E+02 -.676E+01   -.423E+00 0.886E-01 -.351E+00   0.671E+01 -.669E+01 0.122E+01
   -.215E+02 0.208E+01 -.128E+02   0.197E+02 -.343E+00 0.143E+02   0.541E-01 -.329E+00 0.644E-01   0.141E+01 -.172E+01 -.126E+01
   -.106E+02 -.566E+02 -.533E+02   0.165E+02 0.563E+02 0.586E+02   -.147E+00 -.167E+00 -.180E+00   -.587E+01 0.519E+00 -.509E+01
   0.601E+02 0.326E+01 -.582E+02   -.581E+02 -.944E+01 0.639E+02   0.165E+00 0.322E+00 -.514E+00   -.201E+01 0.643E+01 -.527E+01
   0.504E+01 0.198E+02 -.277E+01   -.657E+01 -.201E+02 0.442E+01   0.263E+00 0.319E+00 -.381E+00   0.139E+01 -.184E+00 -.129E+01
   -.166E+02 -.386E+02 -.146E+02   0.228E+02 0.463E+02 0.107E+02   -.104E-01 0.938E+00 -.504E+00   -.613E+01 -.900E+01 0.465E+01
   0.129E+03 -.151E+03 -.124E+03   -.129E+03 0.155E+03 0.125E+03   0.365E+00 -.918E+00 0.107E+00   0.574E-01 -.250E+01 -.115E+01
   0.384E+02 0.287E+02 -.101E+02   -.441E+02 -.339E+02 0.956E+01   -.578E-01 -.230E+00 -.500E+00   0.576E+01 0.594E+01 0.109E+01
   0.567E+02 -.372E+02 0.149E+02   -.515E+02 0.455E+02 -.207E+02   -.490E+00 0.517E+00 0.290E+00   -.497E+01 -.903E+01 0.583E+01
   0.399E+02 -.521E+02 0.243E+02   -.456E+02 0.520E+02 -.302E+02   -.219E+00 0.181E+00 0.359E+00   0.598E+01 0.598E-01 0.580E+01
   0.787E+01 0.737E+01 -.908E+01   -.952E+01 -.569E+01 0.998E+01   -.306E-01 -.360E+00 0.343E+00   0.155E+01 -.176E+01 -.116E+01
   -.447E+02 0.243E+01 -.303E+02   0.434E+02 -.327E+01 0.312E+02   0.215E+00 0.367E-01 0.237E+00   0.163E+01 0.175E+01 -.637E+00
   0.343E+01 0.606E+02 -.357E+02   -.177E+01 -.604E+02 0.364E+02   -.585E+00 -.383E+00 0.222E+00   -.149E+01 -.323E+00 -.656E+00
   -.372E+02 -.426E+02 -.354E+02   0.363E+02 0.428E+02 0.333E+02   -.699E+00 0.861E-01 0.863E+00   0.163E+01 0.164E+00 0.110E+01
   -.209E+03 0.113E+03 -.996E+02   0.212E+03 -.122E+03 0.958E+02   0.255E+01 -.460E+00 -.160E+00   -.511E+01 0.900E+01 0.380E+01
   0.509E+02 0.699E+02 -.995E+01   -.472E+02 -.702E+02 0.641E+01   0.153E+00 0.256E+00 0.329E+00   -.431E+01 0.717E-01 0.331E+01
   -.344E+02 -.356E+01 0.785E+01   0.293E+02 0.717E+01 -.884E+01   0.166E+00 0.350E+00 -.164E+00   0.497E+01 -.464E+01 0.125E+01
   -.120E+03 -.149E+03 0.128E+03   0.125E+03 0.150E+03 -.132E+03   0.948E+00 0.155E+01 -.117E+01   -.597E+01 -.225E+01 0.521E+01
   0.129E+03 0.155E+03 0.146E+03   -.125E+03 -.159E+03 -.149E+03   -.535E+00 -.273E+01 -.123E+01   -.318E+01 0.831E+01 0.518E+01
   -.589E+00 0.281E+02 -.487E+01   -.933E+00 -.281E+02 0.337E+01   -.152E+00 -.265E+00 0.330E+00   0.170E+01 0.299E+00 0.129E+01
   -.120E+02 -.302E+01 0.173E+02   0.136E+02 0.698E+01 -.127E+02   0.188E+00 0.725E-01 -.125E+00   -.157E+01 -.469E+01 -.468E+01
   0.489E+02 -.397E+02 0.503E+02   -.470E+02 0.396E+02 -.490E+02   -.602E+00 0.158E+00 -.360E+00   -.127E+01 -.258E+00 -.887E+00
   0.219E+02 -.589E+01 0.149E+02   -.227E+02 0.438E+01 -.134E+02   -.203E+00 0.245E+00 -.587E+00   0.140E+01 0.175E+01 -.899E+00
   -.406E+02 0.379E+02 -.208E+02   0.373E+02 -.388E+02 0.166E+02   0.281E-01 -.309E+00 0.642E+00   0.444E+01 -.295E+00 0.360E+01
   -.667E+02 0.141E+02 0.504E+02   0.627E+02 -.170E+02 -.511E+02   0.549E+00 -.180E+00 -.532E+00   0.419E+01 0.399E+01 0.707E+00
   -.103E+02 0.684E+02 0.432E+02   0.115E+02 -.690E+02 -.439E+02   0.292E-01 -.393E+00 -.131E+00   -.160E+01 0.439E+00 0.571E+00
   -.312E+02 -.106E+02 0.150E+02   0.296E+02 0.116E+02 -.135E+02   0.144E+00 -.430E+00 -.973E-01   0.131E+01 -.291E+00 -.118E+01
   -.277E+02 0.249E+02 0.452E+02   0.290E+02 -.285E+02 -.417E+02   0.112E+00 -.572E+00 0.886E-02   -.131E+01 0.474E+01 -.372E+01
   0.223E+02 0.228E+02 0.125E+02   -.186E+02 -.229E+02 -.878E+01   0.233E+00 -.604E-01 -.330E-01   -.416E+01 -.841E-02 -.372E+01
   -.116E+02 0.177E+02 0.124E+02   0.800E+01 -.184E+02 -.847E+01   -.532E+00 0.138E+00 -.447E-01   0.424E+01 0.290E+00 -.410E+01
   -.181E+02 0.501E+01 0.200E+02   0.175E+02 -.726E+01 -.229E+02   -.175E+01 0.578E+00 0.977E+00   0.263E+01 0.142E+01 0.143E+01
   -.438E+02 0.118E+02 -.846E+01   0.358E+02 -.136E+02 0.526E+01   0.139E+01 -.344E+01 -.142E+01   0.669E+01 0.518E+01 0.466E+01
   -.555E+02 -.103E+02 0.375E+02   0.574E+02 0.926E+01 -.386E+02   -.157E+01 -.858E+00 0.141E+01   0.115E+00 0.153E+01 -.236E+00
   0.348E+02 0.428E+02 0.133E+02   -.351E+02 -.447E+02 -.148E+02   0.273E+00 -.740E+00 0.116E+00   0.172E+00 0.269E+01 0.141E+01
   -.852E+00 0.451E+01 -.179E+02   -.245E+01 -.335E+01 0.180E+02   0.522E+00 -.112E+00 -.113E+01   0.260E+01 -.977E+00 0.157E+01
   -.354E+02 -.315E+02 0.108E+02   0.367E+02 0.341E+02 -.134E+02   -.269E+00 0.395E+00 0.653E+00   -.109E+01 -.296E+01 0.207E+01
   0.214E+02 0.631E+01 0.372E+02   -.204E+02 -.827E+01 -.393E+02   -.140E+01 0.804E+00 0.440E+00   0.751E+00 0.111E+01 0.164E+01
   -.175E+01 -.107E+02 -.581E+01   -.115E+01 0.113E+02 0.823E+01   0.936E+00 -.132E+01 -.197E+01   0.192E+01 0.996E+00 -.309E+00
   -.629E+01 0.993E+01 0.139E+02   -.782E-01 -.411E+01 -.829E+01   0.111E+00 0.141E+00 0.568E+00   0.601E+01 -.583E+01 -.605E+01
   -.109E+02 -.105E+02 -.508E+01   0.109E+02 0.111E+02 0.535E+01   -.125E+01 -.115E+01 0.828E+00   0.134E+01 0.725E+00 -.117E+01
   -.116E+02 0.351E+01 -.729E+01   0.108E+02 -.377E+01 0.921E+01   0.333E+00 -.616E+00 -.735E+00   0.365E+00 0.939E+00 -.153E+01
   -.617E+02 -.153E+02 -.253E+02   0.643E+02 0.149E+02 0.247E+02   -.151E+01 -.242E+01 -.272E+00   -.101E+01 0.234E+01 0.401E+00
   0.173E+02 0.215E+02 -.535E+01   -.104E+02 -.176E+02 -.824E+00   0.475E+00 0.260E+01 -.739E+00   -.732E+01 -.651E+01 0.708E+01
   0.283E+02 -.299E+02 -.795E+01   -.356E+02 0.389E+02 0.686E-01   0.258E-01 -.248E-01 -.122E+01   0.704E+01 -.855E+01 0.890E+01
   0.276E+02 0.239E+02 0.427E+02   -.234E+02 -.285E+02 -.407E+02   0.135E+01 -.118E+01 0.195E+01   -.569E+01 0.575E+01 -.446E+01
   0.825E+01 0.830E+01 -.181E+01   -.694E+01 -.804E+01 0.293E+01   -.175E+00 0.758E+00 -.919E+00   -.105E+01 -.101E+01 -.120E+00
   -.132E+02 -.159E+02 0.155E+01   0.124E+02 0.174E+02 -.370E+00   -.679E+00 -.266E+00 -.990E+00   0.175E+01 -.115E+01 0.115E+00
   -.153E+01 -.917E+01 -.693E+00   0.421E+01 0.774E+01 0.290E+01   -.898E+00 -.112E-01 -.560E-02   -.157E+01 0.141E+01 -.199E+01
   0.167E+02 0.196E+02 -.147E+02   -.174E+02 -.212E+02 0.169E+02   0.788E+00 0.329E+00 -.775E+00   -.146E+00 0.918E+00 -.110E+01
   0.933E+01 0.974E+00 -.918E-01   -.124E+02 0.669E+00 0.151E+01   0.176E+01 -.778E+00 -.344E+00   0.115E+01 -.694E+00 -.104E+01
   -.109E+02 -.184E+02 -.398E+01   0.108E+02 0.204E+02 0.535E+01   0.170E+00 -.114E+01 0.987E-01   -.154E+00 -.939E+00 -.138E+01
   0.309E+02 -.116E+02 -.386E+02   -.380E+02 0.382E+01 0.456E+02   0.942E-01 -.478E+00 -.225E+00   0.664E+01 0.789E+01 -.639E+01
   0.729E+01 0.242E+02 -.153E+02   -.811E+01 -.255E+02 0.156E+02   -.134E+01 0.988E-01 -.912E-01   0.138E+01 0.758E+00 0.840E-01
   -.524E+01 -.447E+01 -.364E+01   0.344E+01 0.577E+01 0.157E+01   0.131E+01 0.542E+00 0.854E+00   0.352E+00 -.998E+00 0.127E+01
   -.138E+02 -.241E+02 0.386E+02   0.179E+02 0.257E+02 -.409E+02   -.175E+01 0.108E+01 0.126E+01   -.221E+01 -.268E+01 0.754E+00
   0.206E+02 0.799E+01 0.300E+01   -.208E+02 -.702E+01 -.912E+00   0.135E+01 0.338E+00 0.917E-01   -.156E+01 -.125E+01 -.224E+01
   0.652E+01 -.468E+01 -.225E+01   -.717E+01 0.508E+01 0.486E+01   0.140E+00 0.795E+00 0.117E+00   0.603E+00 -.124E+01 -.258E+01
   0.166E+02 0.704E+02 -.365E+02   -.154E+02 -.748E+02 0.353E+02   0.224E+01 0.229E+01 -.695E+00   -.297E+01 0.202E+01 0.128E+01
   0.198E+02 0.128E+02 -.130E+02   -.217E+02 -.109E+02 0.143E+02   0.109E+01 0.523E+00 -.346E+00   0.590E+00 -.257E+01 -.675E+00
   -.109E+02 -.128E+02 -.171E+02   0.893E+01 0.134E+02 0.188E+02   -.587E+00 0.640E+00 -.557E+00   0.283E+01 -.123E+01 -.726E+00
   0.245E+02 -.218E+02 -.187E+02   -.151E+02 0.303E+02 0.247E+02   0.136E+01 0.655E+00 0.128E+01   -.107E+02 -.924E+01 -.750E+01
   -.689E+01 -.300E+01 0.644E+01   -.278E+00 0.106E+02 0.143E+01   -.238E+01 0.190E+01 0.219E+01   0.986E+01 -.978E+01 -.103E+02
   0.833E+01 -.139E+00 -.173E+02   -.125E+02 -.190E+01 0.172E+02   0.970E+00 0.608E+00 0.394E+00   0.264E+01 0.135E+01 -.386E+00
   -.871E+01 -.313E+02 0.224E+01   0.552E+01 0.333E+02 -.347E+01   0.688E-01 0.212E-01 -.483E+00   0.319E+01 -.163E+01 0.183E+01
   -.278E+02 -.140E+02 -.234E+02   0.302E+02 0.147E+02 0.242E+02   -.975E+00 0.777E+00 -.229E+00   -.108E+01 -.146E+01 -.194E+00
   0.502E+02 -.597E+02 -.101E+03   -.435E+02 0.523E+02 0.113E+03   0.305E+01 -.240E+01 -.128E+01   -.102E+02 0.103E+02 -.939E+01
   0.175E+02 0.245E+02 -.156E+02   -.170E+02 -.268E+02 0.155E+02   -.870E+00 0.783E-01 0.745E+00   0.354E+00 0.202E+01 -.545E+00
   -.654E+01 0.165E+01 0.946E+01   0.494E+01 -.554E+00 -.109E+02   0.107E+00 -.101E+00 0.146E+01   0.148E+01 -.104E+01 -.167E-01
   0.167E+02 -.839E+02 0.222E+01   -.749E+01 0.929E+02 -.123E+02   0.585E+00 0.132E+01 -.601E+00   -.983E+01 -.975E+01 0.103E+02
   0.898E+02 -.557E+02 -.122E+02   -.994E+02 0.491E+02 0.297E+01   -.505E+00 -.218E+01 -.127E+01   0.951E+01 0.968E+01 0.106E+02
   -.211E+02 0.233E+02 0.875E+01   0.215E+02 -.247E+02 -.104E+02   -.236E+01 0.178E+00 0.539E+00   0.214E+01 0.113E+01 0.108E+01
   0.324E+02 -.270E+02 0.135E+02   -.339E+02 0.289E+02 -.149E+02   0.796E+00 -.387E-01 -.141E+00   0.388E+00 -.161E+01 0.145E+01
   0.112E+02 0.793E+01 0.268E+02   -.143E+02 -.997E+01 -.280E+02   0.166E+01 0.110E+01 0.481E+00   0.135E+01 0.679E+00 0.183E+00
   0.333E+01 -.377E+01 -.136E+02   -.526E+01 0.439E+01 0.161E+02   0.519E+00 0.267E+00 -.752E+00   0.130E+01 -.696E+00 -.120E+01
   -.407E+02 0.206E+02 0.557E+01   0.394E+02 -.201E+02 -.103E+02   0.278E+00 -.624E+00 0.174E+01   0.119E+01 0.349E+00 0.209E+01
   0.364E+01 0.445E+01 -.229E+02   -.413E+00 -.930E+00 0.234E+02   -.116E+01 -.886E+00 -.689E+00   -.230E+01 -.249E+01 0.476E+00
   -.688E+02 -.101E+02 -.318E+01   0.678E+02 0.718E+01 0.369E+01   0.155E+01 -.396E+00 -.781E+00   -.780E+00 0.292E+01 0.783E+00
   0.529E+02 0.710E+02 0.430E+02   -.459E+02 -.760E+02 -.498E+02   0.147E+01 -.340E+01 0.191E+00   -.915E+01 0.768E+01 0.538E+01
   0.138E+02 -.622E+01 0.972E+01   -.127E+02 0.102E+02 -.125E+02   -.577E+00 -.123E+01 0.799E+00   -.517E+00 -.218E+01 0.192E+01
   -.156E+01 0.150E+01 -.191E+01   -.112E+01 -.260E+01 0.534E+01   0.214E+01 0.296E+01 -.250E+01   0.179E+00 -.218E+01 -.489E+00
   0.132E+02 -.147E+02 0.789E+02   -.113E+02 0.135E+02 -.799E+02   0.308E+00 -.693E+00 -.129E+01   -.232E+01 0.206E+01 0.222E+01
   -.105E+01 0.296E+01 0.221E+01   0.422E+01 -.187E+01 -.419E+00   -.218E+01 -.237E+01 -.185E+01   -.724E+00 0.146E+01 0.234E+00
   -.177E+02 0.245E+02 -.118E+01   0.165E+02 -.253E+02 0.231E+01   -.758E+00 0.992E+00 -.563E+00   0.225E+01 -.644E+00 -.557E+00
   0.566E+01 -.234E+02 0.168E+01   -.380E+01 0.256E+02 0.724E+00   -.130E+00 -.432E+00 0.228E+00   -.191E+01 -.151E+01 -.283E+01
   0.261E+02 -.348E+01 -.108E+02   -.272E+02 0.176E+01 0.142E+02   0.644E+00 0.256E+00 -.737E+00   0.473E+00 0.138E+01 -.235E+01
   -.102E+02 -.155E+01 0.216E+01   0.982E+01 0.127E+01 -.139E+01   -.609E+00 -.190E+00 0.514E-01   0.105E+01 0.718E+00 -.875E+00
   -.303E+02 0.240E+02 -.111E+02   0.256E+02 -.209E+02 0.532E+01   -.823E+00 0.235E+01 -.106E+01   0.547E+01 -.528E+01 0.687E+01
   -.329E+02 0.205E+02 0.370E+02   0.284E+02 -.271E+02 -.349E+02   -.113E+01 0.714E-01 0.363E+01   0.569E+01 0.605E+01 -.556E+01
   0.969E+01 0.366E+01 0.146E+02   -.190E+01 0.284E+01 -.834E+01   0.289E+00 0.185E+00 -.837E-01   -.778E+01 -.630E+01 -.595E+01
   -.247E+02 0.144E+01 -.984E+01   0.251E+02 -.317E+01 0.108E+02   -.560E-01 0.652E+00 0.847E-01   -.165E+00 0.791E+00 -.102E+01
   0.424E+01 0.248E+02 0.558E+00   -.239E+01 -.263E+02 -.147E+01   -.452E+00 0.134E+00 0.241E+01   -.131E+01 0.120E+01 -.175E+01
   -.412E+01 -.150E+01 -.192E-01   0.498E+01 0.283E+01 0.125E+01   -.901E+00 -.196E+00 0.124E+00   -.169E-01 -.104E+01 -.131E+01
   -.102E+02 0.209E+02 -.375E+01   0.105E+02 -.218E+02 0.632E+01   -.898E+00 0.171E+01 -.567E+00   0.438E+00 -.881E+00 -.203E+01
 -----------------------------------------------------------------------------------------------
   -.160E+02 0.205E+02 0.181E+02   -.268E-12 0.121E-12 -.116E-12   0.215E+01 -.362E+01 -.447E+01   0.144E+02 -.171E+02 -.116E+02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39952      0.03061     -0.06211         0.063791     -0.468769      0.000169
      8.06656      2.71843     -0.07298         0.167730     -0.003891     -0.102448
      8.08498      0.03922      2.60333         0.065860     -0.521845     -0.361663
      0.04579      0.06200     10.62188        -0.245125     -0.408127      0.320196
      2.70886      2.73470     -0.00249        -0.215432      0.048240      0.036946
      5.34596      5.36506      0.04639         0.182959      0.698422     -0.252646
      8.06619      8.09488     10.69001         0.199778     -0.027761     -0.139170
      2.69522     10.69781      2.65460         0.044615     -0.092128      0.108669
      5.43398      2.56790      2.56761         0.281695     -0.428569     -0.138500
      8.08365      5.38014      2.66538         0.071655      0.413274     -0.108794
      5.40251     10.69548      5.31086        -0.487694     -0.059371      0.441673
      8.02483      2.67092      5.28354        -0.042089      0.183401      0.383468
      8.07432      0.06418      7.94558        -0.160791     -0.548071      0.183385
     -0.00105      5.37867      0.01767         0.606028      0.999239      0.566882
      2.76442      8.07882      0.05308        -0.607281     -0.590184      0.369656
      0.06616      2.68562      2.61828        -0.115354      0.412836      0.172337
      2.49121      5.49446      2.91673         0.763295      0.652949     -1.003097
      5.41034      8.02849      2.67027        -0.458901      0.039706      0.210952
     -0.01305      0.05527      5.30554         0.116524     -0.597295      0.035915
      2.59523      2.59388      5.43586         0.179047      0.533079     -0.116849
      5.43485      5.50630      5.47870        -0.242401      0.109030      0.122110
      8.06990      8.08503      5.31721        -0.018232     -0.116128      0.247001
      2.70181      0.06951      8.07401         0.264331     -0.658327     -0.220934
      5.37221      2.71933      7.99232        -0.190823     -0.151226     -0.057019
      8.00870      5.38475      8.09411         0.321922      0.598747     -0.177860
     -0.06655      8.19014      2.64522         1.227695     -1.585767      0.224877
     -0.12379      5.40422      5.46490         0.985335      0.934698     -0.664697
      2.67163      8.18548      5.45398        -0.439211     -0.719192     -0.295644
     -0.01765      2.75485      8.01351        -0.115112      0.104064      0.221487
      2.63881      5.42329      8.08655         0.070320      0.527642     -0.162925
      5.38692      8.11451      8.07761        -0.146762     -0.127446     -0.064584
      0.03427      8.10715      8.07775        -0.038127     -0.208377     -0.276465
      9.32611      4.09319      4.11788        -0.025153     -0.182264     -0.366424
      1.17088      6.83408      4.20587         0.302058     -0.552757     -0.178126
      1.25969      4.13923      6.73169         0.201935     -0.539174      0.283400
      6.73688      6.60467      3.99155         0.190386     -0.019003      0.017147
      9.37631      9.46771      3.93638        -0.107379      0.062785      0.372618
      1.37629      1.34454      3.94512        -0.075871      0.085857      0.181405
      6.67985      4.04831      6.65785         0.063250      0.087288      0.109276
      9.35215      6.75630      6.72062         0.082519      0.072432     -0.159086
      1.31368      9.52855      6.74171        -0.251852      0.165472      0.242721
      9.36383      4.02955      9.42987        -0.098202     -0.061366      0.071545
      1.36149      6.76756      9.52629        -0.009615     -0.024312     -0.468507
      1.44048      4.07727      1.41063        -0.243547     -0.881073     -0.580214
      4.04509      9.45553      3.93946         0.146198      0.441552      0.053384
      6.76566      1.18998      3.99392        -0.189565      0.428811     -0.398919
      4.04065      6.71493      6.95395         0.150744     -0.167616     -0.185616
      6.70787      9.39854      6.64739         0.055742      0.139162     -0.061077
      9.37861      1.41344      6.55391         0.156215      0.059644      0.163517
      3.97496      4.05777      9.28180         0.080257     -0.022415      0.206924
      6.70145      6.79275      9.36776         0.076644     -0.358349      0.143493
      9.45147      9.40376      9.32706         0.056574      0.070994     -0.023367
      1.38482      1.45234      9.31661        -0.025658     -0.207266      0.115510
      6.87487      4.12584      1.21373        -0.404645     -0.407878      0.425774
      9.45457      6.84341      1.25349        -1.009696     -0.500559      0.335607
      1.39218      9.32781      1.29982         0.061995      0.955846      0.174579
      4.01690      1.34918      6.76351        -0.099614      0.167520     -0.115239
      4.09799      9.42992      9.38534        -0.186153      0.124018     -0.041479
      6.73152      1.40771      9.29893         0.114388      0.082397      0.166853
      3.97367      6.68173      1.57543         0.796784      0.304282     -0.772457
      6.76934      9.45432      1.27264        -0.025470     -0.049444      0.193632
      9.37701      1.40103      1.16207         0.144732      0.122172      0.377700
      3.98465      1.29267      1.35929         0.347827      0.084123     -0.028737
      6.71067      1.40225      1.26866        -0.052280      0.046328      0.109264
      9.52167      4.06901      1.40408        -0.463308      0.017273     -0.041579
      9.41594      1.36639      3.88267         0.082886      0.387399      0.038533
      1.31214      1.33506      1.24266         0.193286      0.177903      0.297256
      4.18125      3.90928      1.29325        -0.050911      0.168407      0.691270
      6.72285      6.76586      1.28814        -0.096157     -0.189689      0.300694
      9.42671      9.51026      1.24501         0.005503     -0.049527      0.196092
      4.06549      1.43856      4.09377         0.038921      0.760310     -0.526130
      6.60454      3.84626      3.93503        -0.646841      0.683695     -0.069860
      9.33168      6.77699      3.97804        -0.201025     -0.135238      0.054895
      6.71672      1.33117      6.64874        -0.194410      0.352142     -0.126615
      9.30538      4.06390      6.81434         0.191087     -0.095826     -0.465829
      9.43978      1.33446      9.20939        -0.045322      0.248337      0.395390
      1.25984      6.71467      1.54114         0.202758      0.160456     -0.690657
      4.14423      9.37619      1.28616        -0.419687      0.030275      0.142088
      1.32447      4.00167      4.10188         0.007499     -0.487027      0.407032
      4.19716      6.87530      4.36631        -0.425041     -1.228753     -1.247698
      6.73880      9.27942      3.96430        -0.083117      0.373394      0.098951
      1.32073      1.40612      6.66524        -0.050743      0.132955      0.066484
      3.98868      4.04113      6.47673        -0.093321      0.017055     -0.277147
      6.71948      6.76424      6.70189        -0.077496     -0.171407     -0.100620
      9.37115      9.48192      6.63389         0.194007     -0.311125     -0.067471
      4.07622      1.38436      9.43570        -0.197762      0.151596     -0.167720
      6.64537      4.07786      9.31849         0.041591     -0.049581      0.248220
      9.39915      6.67809      9.36436        -0.035584      0.219527     -0.047630
      1.32521      9.45441      3.99091        -0.133567      0.511366     -0.101612
      1.31416      6.81819      6.79865        -0.187661     -0.437281      0.751252
      4.04840      9.43796      6.71738         0.366901      0.445021      0.268234
      1.28720      4.09369      9.40756         0.235198     -0.192625      0.037535
      4.04482      6.74757      9.54979         0.021508     -0.181905      0.107680
      6.78400      9.46144      9.32603        -0.195442      0.078730      0.068504
      1.44547      9.45118      9.39826        -0.296540      0.144082     -0.107070
 -----------------------------------------------------------------------------------
    total drift:                                0.357862     -0.654600     -0.079628


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1019.04549517 eV

  energy  without entropy=    -1019.04531075  energy(sigma->0) =    -1019.04540296

 d Force = 0.4991102E+00[ 0.453E+00, 0.545E+00]  d Energy = 0.5604016E+00-0.613E-01
 d Force = 0.2004711E+02[ 0.188E+02, 0.213E+02]  d Ewald  = 0.2004731E+02-0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9663: real time      3.9681


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.560402  1 .order   -0.499110   -0.545302   -0.452918
  (g-gl).g = 0.178E+01      g.g   = 0.220E+01  gl.gl    = 0.103E+02
 g(Force)  = 0.220E+01   g(Stress)= 0.000E+00 ortho     = 0.402E+00
 gamma     =   0.17329
 trial     =   0.24059
 opt step  =   0.96237  (harmonic =   1.42012) maximal distance =0.08498505
 next E    = -1020.094437   (d E  =  -1.60934)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0269: real time      0.0552
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64605.81 KBytes
  max/ min on nodes  :       4802.56       3687.00

    ORTHCH:  cpu time      0.2134: real time      0.2134
     LOOP+:  cpu time   1317.6309: real time   1318.9598


--------------------------------------- Ionic step       24  -------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2684: real time      0.2684
    SETDIJ:  cpu time      3.6937: real time      3.6957
     EDDAV:  cpu time     26.7784: real time     26.7968
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8210: real time     30.8415

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.5165450E+01  (-0.2867787E+02)
 number of electron     762.0000015 magnetization      -0.0000001
 augmentation part      -16.2769941 magnetization       0.1036193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10814.03620835
  -exchange      EXHF   =      2068.69294657
  -V(xc)+E(xc)   XCENC  =      1528.89125815
  PAW double counting   =     61288.72359316   -60680.60673373
  entropy T*S    EENTRO =        -0.02255760
  eigenvalues    EBANDS =     -4687.31460050
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1012.76114021 eV

  energy without entropy =    -1012.73858261  energy(sigma->0) =    -1012.74986141
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2978
    SETDIJ:  cpu time      3.6977: real time      3.6996
     EDDAV:  cpu time     27.8307: real time     27.8498
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8860: real time     31.9261

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.7289606E+01  (-0.3805882E+01)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -16.2726274 magnetization       0.1466359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10806.52231221
  -exchange      EXHF   =      2066.45099378
  -V(xc)+E(xc)   XCENC  =      1528.14978150
  PAW double counting   =     61311.28157457   -60702.91888640
  entropy T*S    EENTRO =        -0.00000523
  eigenvalues    EBANDS =     -4699.40305456
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.05074645 eV

  energy without entropy =    -1020.05074122  energy(sigma->0) =    -1020.05074383
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2967
    SETDIJ:  cpu time      3.7049: real time      3.7067
     EDDAV:  cpu time     27.2003: real time     27.2182
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1064: real time      0.1064
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2960: real time     31.3303

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.2732280E+01  (-0.1861430E+01)
 number of electron     762.0000007 magnetization      -0.0000000
 augmentation part      -16.0758886 magnetization       0.0812439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10814.51917366
  -exchange      EXHF   =      2071.57769752
  -V(xc)+E(xc)   XCENC  =      1529.08149269
  PAW double counting   =     61294.37667399   -60686.21126565
  entropy T*S    EENTRO =        -0.00317302
  eigenvalues    EBANDS =     -4694.53187994
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1017.31846598 eV

  energy without entropy =    -1017.31529296  energy(sigma->0) =    -1017.31687947
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2954
    SETDIJ:  cpu time      3.6994: real time      3.7014
     EDDAV:  cpu time     27.4813: real time     27.4991
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0892: real time      0.0897
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.5537: real time     31.5882

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.3943147E+01  (-0.4023045E+01)
 number of electron     762.0000005 magnetization      -0.0000001
 augmentation part      -16.0762640 magnetization       0.0460000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10816.86898727
  -exchange      EXHF   =      2069.37851707
  -V(xc)+E(xc)   XCENC  =      1528.75073647
  PAW double counting   =     61273.75847284   -60666.01842931
  entropy T*S    EENTRO =        -0.03227943
  eigenvalues    EBANDS =     -4693.14080554
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26161308 eV

  energy without entropy =    -1021.22933365  energy(sigma->0) =    -1021.24547336
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2944
    SETDIJ:  cpu time      3.6953: real time      3.6972
     EDDAV:  cpu time     27.4558: real time     27.4751
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5123: real time     31.5481

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.2218739E+01  (-0.1660719E+01)
 number of electron     762.0000004 magnetization      -0.0000000
 augmentation part      -16.2421762 magnetization       0.0572578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10815.35174379
  -exchange      EXHF   =      2067.99445687
  -V(xc)+E(xc)   XCENC  =      1528.69952442
  PAW double counting   =     61254.49747923   -60646.99508516
  entropy T*S    EENTRO =        -0.03425089
  eigenvalues    EBANDS =     -4690.76441694
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.04287416 eV

  energy without entropy =    -1019.00862327  energy(sigma->0) =    -1019.02574871
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2952
    SETDIJ:  cpu time      3.7255: real time      3.7275
     EDDAV:  cpu time     27.5459: real time     27.5673
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6467: real time     31.6701

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.2907698E+00  (-0.8515276E+00)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.3153710 magnetization       0.1480853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10816.91742396
  -exchange      EXHF   =      2068.97041344
  -V(xc)+E(xc)   XCENC  =      1528.75778010
  PAW double counting   =     61248.80254115   -60640.86778400
  entropy T*S    EENTRO =        -0.02717721
  eigenvalues    EBANDS =     -4690.96315562
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.33364400 eV

  energy without entropy =    -1019.30646679  energy(sigma->0) =    -1019.32005539
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2951
    SETDIJ:  cpu time      3.6947: real time      3.6965
     EDDAV:  cpu time     27.1785: real time     27.1956
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2322: real time     31.2678

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.9303782E+00  (-0.1790493E+01)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.1900801 magnetization       0.0404675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10818.98828493
  -exchange      EXHF   =      2070.28783557
  -V(xc)+E(xc)   XCENC  =      1529.25685529
  PAW double counting   =     61247.09693769   -60639.20449778
  entropy T*S    EENTRO =        -0.02020810
  eigenvalues    EBANDS =     -4689.74306562
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.40326577 eV

  energy without entropy =    -1018.38305767  energy(sigma->0) =    -1018.39316172
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2966
    SETDIJ:  cpu time      3.6912: real time      3.6930
     EDDAV:  cpu time     27.5987: real time     27.6174
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.6491: real time     31.6871

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.1184580E+01  (-0.6447899E+00)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4042793 magnetization      -0.0069250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10813.92116207
  -exchange      EXHF   =      2067.60827039
  -V(xc)+E(xc)   XCENC  =      1528.71256801
  PAW double counting   =     61237.32834533   -60629.33529387
  entropy T*S    EENTRO =        -0.00000936
  eigenvalues    EBANDS =     -4692.89172670
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.58784617 eV

  energy without entropy =    -1019.58783681  energy(sigma->0) =    -1019.58784149
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2954
    SETDIJ:  cpu time      3.6945: real time      3.6965
     EDDAV:  cpu time     27.1533: real time     27.1730
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2089: real time     31.2456

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.5523336E+00  (-0.4659014E+00)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4077132 magnetization      -0.0527276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10812.38929155
  -exchange      EXHF   =      2069.44721524
  -V(xc)+E(xc)   XCENC  =      1528.77903935
  PAW double counting   =     61229.71995336   -60621.30526843
  entropy T*S    EENTRO =        -0.00000530
  eigenvalues    EBANDS =     -4696.19831737
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.03551259 eV

  energy without entropy =    -1019.03550729  energy(sigma->0) =    -1019.03550994
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2966
    SETDIJ:  cpu time      3.6962: real time      3.6981
     EDDAV:  cpu time     27.5432: real time     27.5621
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5986: real time     31.6363

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1903823E+00  (-0.8580772E-01)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4020564 magnetization      -0.0774549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10811.29962546
  -exchange      EXHF   =      2069.40692596
  -V(xc)+E(xc)   XCENC  =      1528.78111796
  PAW double counting   =     61221.21663540   -60612.55934724
  entropy T*S    EENTRO =        -0.00767153
  eigenvalues    EBANDS =     -4697.67509213
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.22589493 eV

  energy without entropy =    -1019.21822340  energy(sigma->0) =    -1019.22205917
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2959
    SETDIJ:  cpu time      3.7267: real time      3.7285
     EDDAV:  cpu time     27.4344: real time     27.4528
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.5364: real time     31.5566

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.2409919E-03  (-0.8267539E-01)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4483308 magnetization      -0.1093348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10809.55872361
  -exchange      EXHF   =      2069.02395994
  -V(xc)+E(xc)   XCENC  =      1528.70949214
  PAW double counting   =     61214.56648802   -60605.85651989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.02151263
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.22565394 eV

  energy without entropy =    -1019.22565394  energy(sigma->0) =    -1019.22565394
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2843: real time      0.2968
    SETDIJ:  cpu time      3.6955: real time      3.6974
     EDDAV:  cpu time     27.4032: real time     27.4234
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4630: real time     31.4977

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.2872624E-01  (-0.2611603E-01)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4412603 magnetization      -0.1181814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.56859201
  -exchange      EXHF   =      2069.37973529
  -V(xc)+E(xc)   XCENC  =      1528.70382214
  PAW double counting   =     61213.01593260   -60604.13730713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.55913317
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.25438018 eV

  energy without entropy =    -1019.25438018  energy(sigma->0) =    -1019.25438018
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2963: real time      0.2964
    SETDIJ:  cpu time      3.6955: real time      3.6973
     EDDAV:  cpu time     27.2964: real time     27.3161
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3685: real time     31.3901

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.8653966E-02  (-0.3092712E-01)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4323093 magnetization      -0.1306204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.46807487
  -exchange      EXHF   =      2069.55143362
  -V(xc)+E(xc)   XCENC  =      1528.72490902
  PAW double counting   =     61212.73954345   -60603.79702399
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -4700.90767554
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.24572622 eV

  energy without entropy =    -1019.24572621  energy(sigma->0) =    -1019.24572621
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2949
    SETDIJ:  cpu time      3.6942: real time      3.6962
     EDDAV:  cpu time     27.7962: real time     27.8171
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8498: real time     31.8879

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.1659973E-01  (-0.6917279E-02)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4512063 magnetization      -0.1444417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.20808193
  -exchange      EXHF   =      2069.41061434
  -V(xc)+E(xc)   XCENC  =      1528.69790471
  PAW double counting   =     61212.39548014   -60603.42405868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.04534662
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26232594 eV

  energy without entropy =    -1019.26232594  energy(sigma->0) =    -1019.26232594
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2842: real time      0.2970
    SETDIJ:  cpu time      3.7220: real time      3.7238
     EDDAV:  cpu time     27.3215: real time     27.3397
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4072: real time     31.4400

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.6184158E-02  (-0.1996435E-01)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4631500 magnetization      -0.1487448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.13484755
  -exchange      EXHF   =      2069.44993667
  -V(xc)+E(xc)   XCENC  =      1528.69275074
  PAW double counting   =     61212.67537334   -60603.64250745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.20800964
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.25614179 eV

  energy without entropy =    -1019.25614179  energy(sigma->0) =    -1019.25614179
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2958
    SETDIJ:  cpu time      3.7022: real time      3.7036
     EDDAV:  cpu time     27.5211: real time     27.5406
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.5824: real time     31.6195

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.7816402E-02  (-0.3999337E-02)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4600647 magnetization      -0.1495261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.17799401
  -exchange      EXHF   =      2069.52208590
  -V(xc)+E(xc)   XCENC  =      1528.70155792
  PAW double counting   =     61212.79903921   -60603.70426043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.31554888
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26395819 eV

  energy without entropy =    -1019.26395819  energy(sigma->0) =    -1019.26395819
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2959
    SETDIJ:  cpu time      3.6901: real time      3.6921
     EDDAV:  cpu time     27.3500: real time     27.3702
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.3991: real time     31.4376

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.3045195E-02  (-0.8685940E-02)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4579505 magnetization      -0.1518194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.17514839
  -exchange      EXHF   =      2069.51870123
  -V(xc)+E(xc)   XCENC  =      1528.70178031
  PAW double counting   =     61213.24956704   -60604.13370382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.33327146
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26091299 eV

  energy without entropy =    -1019.26091299  energy(sigma->0) =    -1019.26091299
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2957
    SETDIJ:  cpu time      3.6969: real time      3.6982
     EDDAV:  cpu time     27.5652: real time     27.5857
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6367: real time     31.6592

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.3884611E-02  (-0.1345076E-02)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4604492 magnetization      -0.1554423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.13490746
  -exchange      EXHF   =      2069.49236777
  -V(xc)+E(xc)   XCENC  =      1528.69189491
  PAW double counting   =     61213.86160566   -60604.73557615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.35134443
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26479761 eV

  energy without entropy =    -1019.26479761  energy(sigma->0) =    -1019.26479761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2960
    SETDIJ:  cpu time      3.7021: real time      3.7037
     EDDAV:  cpu time     27.2731: real time     27.2907
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3372: real time     31.3707

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.1822309E-02  (-0.4868888E-02)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4641043 magnetization      -0.1570456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.13880021
  -exchange      EXHF   =      2069.49434561
  -V(xc)+E(xc)   XCENC  =      1528.68932481
  PAW double counting   =     61214.23560011   -60605.09518808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.35941963
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26297530 eV

  energy without entropy =    -1019.26297530  energy(sigma->0) =    -1019.26297530
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2958
    SETDIJ:  cpu time      3.7258: real time      3.7271
     EDDAV:  cpu time     27.3131: real time     27.3325
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4007: real time     31.4359

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.1885096E-02  (-0.8616724E-03)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4618877 magnetization      -0.1571862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.16586329
  -exchange      EXHF   =      2069.51477508
  -V(xc)+E(xc)   XCENC  =      1528.69223233
  PAW double counting   =     61214.40277739   -60605.24635397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.37359005
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26486039 eV

  energy without entropy =    -1019.26486039  energy(sigma->0) =    -1019.26486039
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2939
    SETDIJ:  cpu time      3.6908: real time      3.6927
     EDDAV:  cpu time     27.3945: real time     27.4148
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4452: real time     31.4810

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.8418175E-03  (-0.2090880E-02)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4610094 magnetization      -0.1580441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.18383169
  -exchange      EXHF   =      2069.51893646
  -V(xc)+E(xc)   XCENC  =      1528.69373097
  PAW double counting   =     61214.67466299   -60605.51576964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.36290976
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26401858 eV

  energy without entropy =    -1019.26401858  energy(sigma->0) =    -1019.26401858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2776: real time      0.2951
    SETDIJ:  cpu time      3.7017: real time      3.7030
     EDDAV:  cpu time     27.4818: real time     27.5000
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5405: real time     31.5775

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.8959734E-03  (-0.3086142E-03)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4615801 magnetization      -0.1598182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.17394425
  -exchange      EXHF   =      2069.50748294
  -V(xc)+E(xc)   XCENC  =      1528.69045417
  PAW double counting   =     61214.94937172   -60605.79034140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.35909983
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26491455 eV

  energy without entropy =    -1019.26491455  energy(sigma->0) =    -1019.26491455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2831: real time      0.2964
    SETDIJ:  cpu time      3.6904: real time      3.6923
     EDDAV:  cpu time     27.2844: real time     27.3031
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3372: real time     31.3711

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.4159641E-03  (-0.1042660E-02)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4629346 magnetization      -0.1607734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.16435035
  -exchange      EXHF   =      2069.50432556
  -V(xc)+E(xc)   XCENC  =      1528.68904923
  PAW double counting   =     61215.09111564   -60605.92944655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.36635422
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26449859 eV

  energy without entropy =    -1019.26449858  energy(sigma->0) =    -1019.26449859
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2962
    SETDIJ:  cpu time      3.6941: real time      3.6954
     EDDAV:  cpu time     27.2817: real time     27.3019
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3348: real time     31.3725

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.4249550E-03  (-0.2029888E-03)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4619375 magnetization      -0.1606495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.17032388
  -exchange      EXHF   =      2069.51319715
  -V(xc)+E(xc)   XCENC  =      1528.69041946
  PAW double counting   =     61215.14239359   -60605.97627532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.37549664
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26492354 eV

  energy without entropy =    -1019.26492354  energy(sigma->0) =    -1019.26492354
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2961
    SETDIJ:  cpu time      3.7140: real time      3.7159
     EDDAV:  cpu time     27.3382: real time     27.3561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4269: real time     31.4469

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.1648698E-03  (-0.4322625E-03)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4612231 magnetization      -0.1610541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.17483997
  -exchange      EXHF   =      2069.51533212
  -V(xc)+E(xc)   XCENC  =      1528.69121144
  PAW double counting   =     61215.24659066   -60606.08079616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.37341887
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26475867 eV

  energy without entropy =    -1019.26475867  energy(sigma->0) =    -1019.26475867
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2957
    SETDIJ:  cpu time      3.6954: real time      3.6974
     EDDAV:  cpu time     27.4083: real time     27.4278
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4618: real time     31.5006

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.2104855E-03  (-0.7832333E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4616174 magnetization      -0.1619256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.16699489
  -exchange      EXHF   =      2069.51005499
  -V(xc)+E(xc)   XCENC  =      1528.68997600
  PAW double counting   =     61215.36263037   -60606.19835749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.37344024
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26496916 eV

  energy without entropy =    -1019.26496916  energy(sigma->0) =    -1019.26496916
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2951
    SETDIJ:  cpu time      3.6967: real time      3.6986
     EDDAV:  cpu time     27.2979: real time     27.3166
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.3527: real time     31.3903

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.5914619E-04  (-0.2183275E-03)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4621890 magnetization      -0.1624131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.15970099
  -exchange      EXHF   =      2069.50865750
  -V(xc)+E(xc)   XCENC  =      1528.68929491
  PAW double counting   =     61215.40572609   -60606.24093286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.37911677
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26491001 eV

  energy without entropy =    -1019.26491001  energy(sigma->0) =    -1019.26491001
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2961
    SETDIJ:  cpu time      3.7148: real time      3.7166
     EDDAV:  cpu time     27.2286: real time     27.2489
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3064: real time     31.3420

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1106844E-03  (-0.6021370E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4619023 magnetization      -0.1623653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.15964768
  -exchange      EXHF   =      2069.51239053
  -V(xc)+E(xc)   XCENC  =      1528.68990738
  PAW double counting   =     61215.41537383   -60606.24901144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.38519541
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26502069 eV

  energy without entropy =    -1019.26502069  energy(sigma->0) =    -1019.26502069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2941: real time      0.2947
    SETDIJ:  cpu time      3.6974: real time      3.6987
     EDDAV:  cpu time     27.1286: real time     27.1468
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0846: real time      0.0855
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.2071: real time     31.2280

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.5878550E-05  (-0.9306493E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4615366 magnetization      -0.1625429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.16007952
  -exchange      EXHF   =      2069.51350191
  -V(xc)+E(xc)   XCENC  =      1528.69025272
  PAW double counting   =     61215.44635524   -60606.28005718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.38615008
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26501482 eV

  energy without entropy =    -1019.26501482  energy(sigma->0) =    -1019.26501482
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.7598: real time      3.7617
     EDDAV:  cpu time     27.3560: real time     27.3724
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4922: real time     31.5106

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.6590753E-04  (-0.2928812E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4617974 magnetization      -0.1629063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.15551969
  -exchange      EXHF   =      2069.51121818
  -V(xc)+E(xc)   XCENC  =      1528.68972861
  PAW double counting   =     61215.49025736   -60606.32471300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.38721429
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26508072 eV

  energy without entropy =    -1019.26508072  energy(sigma->0) =    -1019.26508072
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2951
    SETDIJ:  cpu time      3.7068: real time      3.7086
     EDDAV:  cpu time     27.1401: real time     27.1595
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2047: real time     31.2424

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.1391034E-04  (-0.5324555E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4620342 magnetization      -0.1631190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.15166145
  -exchange      EXHF   =      2069.51066478
  -V(xc)+E(xc)   XCENC  =      1528.68938376
  PAW double counting   =     61215.49832965   -60606.33246445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.39050902
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26509463 eV

  energy without entropy =    -1019.26509463  energy(sigma->0) =    -1019.26509463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2961
    SETDIJ:  cpu time      3.6906: real time      3.6920
     EDDAV:  cpu time     27.0618: real time     27.0805
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0787
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1283: real time     31.1495

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.4445139E-04  (-0.2579147E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4619534 magnetization      -0.1631255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.15077279
  -exchange      EXHF   =      2069.51218772
  -V(xc)+E(xc)   XCENC  =      1528.68962191
  PAW double counting   =     61215.49694710   -60606.33033797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.39394716
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26513908 eV

  energy without entropy =    -1019.26513908  energy(sigma->0) =    -1019.26513908
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2957
    SETDIJ:  cpu time      3.6901: real time      3.6915
     EDDAV:  cpu time     27.0314: real time     27.0506
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0827: real time     31.1171

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.2249259E-04  (-0.2801857E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4617876 magnetization      -0.1631959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.15044689
  -exchange      EXHF   =      2069.51275427
  -V(xc)+E(xc)   XCENC  =      1528.68976553
  PAW double counting   =     61215.50527449   -60606.33856830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.39510279
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26516158 eV

  energy without entropy =    -1019.26516158  energy(sigma->0) =    -1019.26516158
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2834: real time      0.2954
    SETDIJ:  cpu time      3.6928: real time      3.6945
     EDDAV:  cpu time     26.9412: real time     26.9591
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9990: real time     31.0306

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.3444968E-04  (-0.1719281E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4618317 magnetization      -0.1633733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.14835220
  -exchange      EXHF   =      2069.51184231
  -V(xc)+E(xc)   XCENC  =      1528.68954756
  PAW double counting   =     61215.52100036   -60606.35457823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.39581793
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26519603 eV

  energy without entropy =    -1019.26519603  energy(sigma->0) =    -1019.26519603
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.6957: real time      3.6974
     EDDAV:  cpu time     26.7014: real time     26.7198
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7730: real time     30.7932

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.2450578E-04  (-0.2049574E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4619424 magnetization      -0.1634892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.14630061
  -exchange      EXHF   =      2069.51149012
  -V(xc)+E(xc)   XCENC  =      1528.68938903
  PAW double counting   =     61215.52444932   -60606.35798368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.39742681
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26522053 eV

  energy without entropy =    -1019.26522053  energy(sigma->0) =    -1019.26522053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2955
    SETDIJ:  cpu time      3.6937: real time      3.6952
     EDDAV:  cpu time     27.0659: real time     27.0852
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.1197: real time     31.1558

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2919058E-04  (-0.1618979E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4619348 magnetization      -0.1635061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.14551174
  -exchange      EXHF   =      2069.51208759
  -V(xc)+E(xc)   XCENC  =      1528.68947467
  PAW double counting   =     61215.52245786   -60606.35569874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.39922146
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26524972 eV

  energy without entropy =    -1019.26524972  energy(sigma->0) =    -1019.26524972
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2968: real time      0.2969
    SETDIJ:  cpu time      3.6973: real time      3.6992
     EDDAV:  cpu time     26.5202: real time     26.5361
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.5946: real time     30.6125

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.2469103E-04  (-0.1530512E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4618680 magnetization      -0.1635486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.14513792
  -exchange      EXHF   =      2069.51239304
  -V(xc)+E(xc)   XCENC  =      1528.68953613
  PAW double counting   =     61215.52350510   -60606.35665994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.40007293
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26527441 eV

  energy without entropy =    -1019.26527441  energy(sigma->0) =    -1019.26527441
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2953
    SETDIJ:  cpu time      3.6989: real time      3.7001
     EDDAV:  cpu time     26.4127: real time     26.4308
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.4695: real time     30.5060

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.2628742E-04  (-0.1340765E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4618810 magnetization      -0.1636405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.14433829
  -exchange      EXHF   =      2069.51206141
  -V(xc)+E(xc)   XCENC  =      1528.68945099
  PAW double counting   =     61215.52762489   -60606.36087654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.40038526
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26530070 eV

  energy without entropy =    -1019.26530070  energy(sigma->0) =    -1019.26530070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2823: real time      0.2962
    SETDIJ:  cpu time      3.6937: real time      3.6955
     EDDAV:  cpu time     26.3555: real time     26.3726
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.4121: real time     30.4449

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.2392574E-04  (-0.1346138E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4619385 magnetization      -0.1637144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.14329468
  -exchange      EXHF   =      2069.51183125
  -V(xc)+E(xc)   XCENC  =      1528.68936265
  PAW double counting   =     61215.52713063   -60606.36035771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.40115887
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26532463 eV

  energy without entropy =    -1019.26532463  energy(sigma->0) =    -1019.26532463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2948
    SETDIJ:  cpu time      3.6940: real time      3.6959
     EDDAV:  cpu time     26.5841: real time     26.6021
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.5578: real time     30.5939

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.2418453E-04  (-0.1291164E-04)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4619385 magnetization      -0.1637144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55011.20179590
  -Hartree energ DENC   =    -10808.14270027
  -exchange      EXHF   =      2069.51206255
  -V(xc)+E(xc)   XCENC  =      1528.68938161
  PAW double counting   =     61215.52470417   -60606.35776868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.40219028
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26534881 eV

  energy without entropy =    -1019.26534881  energy(sigma->0) =    -1019.26534881
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6286       2 -73.5579       3 -73.5656       4 -73.6808       5 -73.7259
       6 -73.7554       7 -73.7287       8 -73.6344       9 -72.3666      10 -73.7332
      11 -73.5289      12 -73.6403      13 -73.5910      14 -73.7152      15 -73.7236
      16 -73.6443      17 -69.8694      18 -73.5706      19 -73.6518      20 -72.6775
      21 -72.8270      22 -73.6160      23 -73.6148      24 -73.6334      25 -73.6172
      26 -73.6872      27 -73.6982      28 -73.9699      29 -73.5146      30 -73.6808
      31 -73.5792      32 -73.7566      33 -61.3244      34 -61.2916      35 -61.1159
      36 -61.1915      37 -61.4080      38 -61.1625      39 -61.1588      40 -61.3636
      41 -61.4253      42 -61.3056      43 -61.4519      44 -61.1393      45 -61.2614
      46 -61.1888      47 -61.2043      48 -61.1675      49 -61.2220      50 -61.3104
      51 -61.3628      52 -61.3651      53 -61.3415      54 -61.1994      55 -61.4860
      56 -61.4371      57 -61.0951      58 -61.3216      59 -61.1492      60 -61.1762
      61 -61.2119      62 -61.1556      63 -61.1616      64 -61.4299      65 -61.3572
      66 -61.2789      67 -61.3186      68 -61.0961      69 -61.3037      70 -61.3415
      71 -60.8547      72 -61.0103      73 -61.4460      74 -61.1811      75 -61.2037
      76 -61.2546      77 -61.4478      78 -61.2894      79 -60.9721      80 -61.1788
      81 -61.2068      82 -61.3109      83 -60.9875      84 -61.3291      85 -61.2645
      86 -61.2909      87 -61.3017      88 -61.3156      89 -61.3931      90 -61.5088
      91 -61.3120      92 -61.2667      93 -61.3187      94 -61.3120      95 -61.3884



 E-fermi :   7.7952     XC(G=0):  -9.3679     alpha+bet :-16.8580

 Fermi energy:         8.1872783168

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5960      1.00000
      2     -30.5153      1.00000
      3     -30.4149      1.00000
      4     -30.4099      1.00000
      5     -30.3929      1.00000
      6     -30.3812      1.00000
      7     -30.3759      1.00000
      8     -30.3657      1.00000
      9     -30.3371      1.00000
     10     -30.3296      1.00000
     11     -30.3194      1.00000
     12     -30.3069      1.00000
     13     -30.2962      1.00000
     14     -30.2936      1.00000
     15     -30.2736      1.00000
     16     -30.2695      1.00000
     17     -30.2603      1.00000
     18     -30.2541      1.00000
     19     -30.2437      1.00000
     20     -30.2402      1.00000
     21     -30.2336      1.00000
     22     -30.2277      1.00000
     23     -30.1982      1.00000
     24     -30.1870      1.00000
     25     -30.1829      1.00000
     26     -30.1619      1.00000
     27     -30.1396      1.00000
     28     -30.1326      1.00000
     29     -29.8527      1.00000
     30     -29.7317      1.00000
     31     -29.5891      1.00000
     32     -28.0321      1.00000
     33     -16.1411      1.00000
     34     -16.0979      1.00000
     35     -16.0861      1.00000
     36     -15.8252      1.00000
     37     -15.7516      1.00000
     38     -15.7475      1.00000
     39     -15.7277      1.00000
     40     -15.4652      1.00000
     41     -15.3922      1.00000
     42     -15.3908      1.00000
     43     -15.3617      1.00000
     44     -15.3546      1.00000
     45     -15.3359      1.00000
     46     -15.3253      1.00000
     47     -15.2953      1.00000
     48     -15.2793      1.00000
     49     -15.2670      1.00000
     50     -15.2459      1.00000
     51     -15.2417      1.00000
     52     -15.2311      1.00000
     53     -15.2184      1.00000
     54     -15.2039      1.00000
     55     -15.1950      1.00000
     56     -15.1767      1.00000
     57     -15.1651      1.00000
     58     -15.1580      1.00000
     59     -15.1305      1.00000
     60     -15.1200      1.00000
     61     -15.1033      1.00000
     62     -15.0923      1.00000
     63     -15.0666      1.00000
     64     -15.0375      1.00000
     65     -14.9318      1.00000
     66     -14.9023      1.00000
     67     -14.8701      1.00000
     68     -14.8641      1.00000
     69     -14.6257      1.00000
     70     -14.4891      1.00000
     71     -14.4677      1.00000
     72     -14.4596      1.00000
     73     -14.4061      1.00000
     74     -14.4024      1.00000
     75     -14.3634      1.00000
     76     -14.3582      1.00000
     77     -14.2976      1.00000
     78     -14.2808      1.00000
     79     -14.2613      1.00000
     80     -14.2238      1.00000
     81     -13.9633      1.00000
     82     -13.3098      1.00000
     83     -13.2483      1.00000
     84     -13.2265      1.00000
     85     -13.2080      1.00000
     86     -13.1870      1.00000
     87     -13.1642      1.00000
     88     -13.1595      1.00000
     89     -12.9771      1.00000
     90     -12.9323      1.00000
     91     -12.8830      1.00000
     92     -12.8456      1.00000
     93     -12.8182      1.00000
     94     -12.8035      1.00000
     95     -12.5389      1.00000
     96     -12.0992      1.00000
     97     -12.0718      1.00000
     98     -12.0499      1.00000
     99     -12.0354      1.00000
    100     -12.0219      1.00000
    101     -12.0160      1.00000
    102     -11.9788      1.00000
    103     -11.9402      1.00000
    104     -11.9325      1.00000
    105     -11.9165      1.00000
    106     -11.8732      1.00000
    107     -11.8417      1.00000
    108     -11.7415      1.00000
    109     -11.7284      1.00000
    110     -11.7206      1.00000
    111     -11.7049      1.00000
    112     -11.6959      1.00000
    113     -11.6827      1.00000
    114     -11.6761      1.00000
    115     -11.6646      1.00000
    116     -11.6590      1.00000
    117     -11.6452      1.00000
    118     -11.6408      1.00000
    119     -11.6263      1.00000
    120     -11.6195      1.00000
    121     -11.6111      1.00000
    122     -11.6103      1.00000
    123     -11.6004      1.00000
    124     -11.5882      1.00000
    125     -11.5792      1.00000
    126     -11.5731      1.00000
    127     -11.5687      1.00000
    128     -11.5608      1.00000
    129     -11.5490      1.00000
    130     -11.5295      1.00000
    131     -11.5084      1.00000
    132     -11.4809      1.00000
    133     -11.4522      1.00000
    134     -11.4174      1.00000
    135     -11.3949      1.00000
    136     -11.3663      1.00000
    137     -11.3277      1.00000
    138     -11.2603      1.00000
    139     -11.2039      1.00000
    140     -11.0294      1.00000
    141     -10.8998      1.00000
    142     -10.7714      1.00000
    143     -10.4221      1.00000
    144     -10.0996      1.00000
    145     -10.0730      1.00000
    146     -10.0600      1.00000
    147     -10.0458      1.00000
    148     -10.0377      1.00000
    149      -9.9858      1.00000
    150      -9.9787      1.00000
    151      -9.9553      1.00000
    152      -9.9173      1.00000
    153      -9.8962      1.00000
    154      -9.8440      1.00000
    155      -9.7156      1.00000
    156      -9.6493      1.00000
    157      -9.6335      1.00000
    158      -9.5796      1.00000
    159      -9.5787      1.00000
    160      -9.5595      1.00000
    161      -9.5384      1.00000
    162      -9.5031      1.00000
    163      -9.4987      1.00000
    164      -9.4529      1.00000
    165      -9.4323      1.00000
    166      -9.4069      1.00000
    167      -9.3588      1.00000
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    170      -9.2793      1.00000
    171      -9.2677      1.00000
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    174      -9.1786      1.00000
    175      -9.1557      1.00000
    176      -9.1188      1.00000
    177      -9.1048      1.00000
    178      -9.0788      1.00000
    179      -9.0724      1.00000
    180      -9.0349      1.00000
    181      -9.0000      1.00000
    182      -8.9341      1.00000
    183      -8.8602      1.00000
    184      -8.7579      1.00000
    185      -8.5968      1.00000
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    188      -8.3475      1.00000
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    200       1.1571      1.00000
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    216       1.3539      1.00000
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    261       2.1890      1.00000
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    270       2.5093      1.00000
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    273       2.5279      1.00000
    274       2.5688      1.00000
    275       2.7089      1.00000
    276       2.7434      1.00000
    277       2.7609      1.00000
    278       2.8383      1.00000
    279       2.9199      1.00000
    280       2.9276      1.00000
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    289       3.0874      1.00000
    290       3.1110      1.00000
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    292       3.1282      1.00000
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    294       3.1724      1.00000
    295       3.1959      1.00000
    296       3.2087      1.00000
    297       3.2227      1.00000
    298       3.2469      1.00000
    299       3.2493      1.00000
    300       3.2533      1.00000
    301       3.2758      1.00000
    302       3.3013      1.00000
    303       3.3081      1.00000
    304       3.3194      1.00000
    305       3.3206      1.00000
    306       3.3277      1.00000
    307       3.3337      1.00000
    308       3.3539      1.00000
    309       3.3673      1.00000
    310       3.3826      1.00000
    311       3.3928      1.00000
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    314       3.4275      1.00000
    315       3.4476      1.00000
    316       3.4520      1.00000
    317       3.4777      1.00000
    318       3.4899      1.00000
    319       3.5404      1.00000
    320       3.5468      1.00000
    321       3.5561      1.00000
    322       3.5795      1.00000
    323       3.6138      1.00000
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    327       3.6764      1.00000
    328       3.6912      1.00000
    329       3.7204      1.00000
    330       3.7349      1.00000
    331       3.7665      1.00000
    332       3.7702      1.00000
    333       3.7966      1.00000
    334       3.8200      1.00000
    335       3.8342      1.00000
    336       3.8393      1.00000
    337       3.8535      1.00000
    338       3.8585      1.00000
    339       3.8596      1.00000
    340       3.8849      1.00000
    341       3.8924      1.00000
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    344       3.9225      1.00000
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    346       3.9456      1.00000
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    349       3.9959      1.00000
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    355       4.1154      1.00000
    356       4.1237      1.00000
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    358       4.3413      1.00000
    359       4.3865      1.00000
    360       4.4000      1.00000
    361       4.4117      1.00000
    362       4.4140      1.00000
    363       4.4278      1.00000
    364       4.4506      1.00000
    365       4.4634      1.00000
    366       4.4786      1.00000
    367       4.4890      1.00000
    368       4.4932      1.00000
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    381       7.9426      1.00000
    382       8.4276      0.00000
    383       8.4468      0.00000
    384       8.4663      0.00000
    385       8.4790      0.00000
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    387       8.5285      0.00000
    388       8.5427      0.00000
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    390       8.5675      0.00000
    391       8.5751      0.00000
    392       8.5875      0.00000
    393       8.5973      0.00000
    394       8.6060      0.00000
    395       8.6091      0.00000
    396       8.6205      0.00000
    397       8.6284      0.00000
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    400       8.6481      0.00000
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    416       8.7606      0.00000
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    419       8.7740      0.00000
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    421       8.7816      0.00000
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    454       8.9311      0.00000
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    456       8.9443      0.00000
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    462       8.9750      0.00000
    463       8.9845      0.00000
    464       8.9889      0.00000
 Fermi energy:         7.7951611363

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5959      1.00000
      2     -30.5156      1.00000
      3     -30.4146      1.00000
      4     -30.4103      1.00000
      5     -30.3941      1.00000
      6     -30.3808      1.00000
      7     -30.3762      1.00000
      8     -30.3668      1.00000
      9     -30.3365      1.00000
     10     -30.3303      1.00000
     11     -30.3191      1.00000
     12     -30.3063      1.00000
     13     -30.2957      1.00000
     14     -30.2923      1.00000
     15     -30.2723      1.00000
     16     -30.2682      1.00000
     17     -30.2583      1.00000
     18     -30.2525      1.00000
     19     -30.2435      1.00000
     20     -30.2387      1.00000
     21     -30.2327      1.00000
     22     -30.2249      1.00000
     23     -30.1968      1.00000
     24     -30.1859      1.00000
     25     -30.1820      1.00000
     26     -30.1605      1.00000
     27     -30.1384      1.00000
     28     -30.1285      1.00000
     29     -29.7428      1.00000
     30     -29.6038      1.00000
     31     -29.4237      1.00000
     32     -28.4627      1.00000
     33     -16.1400      1.00000
     34     -16.0977      1.00000
     35     -16.0862      1.00000
     36     -15.8239      1.00000
     37     -15.7509      1.00000
     38     -15.7474      1.00000
     39     -15.7280      1.00000
     40     -15.4642      1.00000
     41     -15.3917      1.00000
     42     -15.3891      1.00000
     43     -15.3588      1.00000
     44     -15.3503      1.00000
     45     -15.3349      1.00000
     46     -15.3225      1.00000
     47     -15.2954      1.00000
     48     -15.2778      1.00000
     49     -15.2665      1.00000
     50     -15.2455      1.00000
     51     -15.2407      1.00000
     52     -15.2299      1.00000
     53     -15.2185      1.00000
     54     -15.2020      1.00000
     55     -15.1934      1.00000
     56     -15.1764      1.00000
     57     -15.1652      1.00000
     58     -15.1578      1.00000
     59     -15.1286      1.00000
     60     -15.1197      1.00000
     61     -15.1036      1.00000
     62     -15.0930      1.00000
     63     -15.0658      1.00000
     64     -15.0366      1.00000
     65     -14.9341      1.00000
     66     -14.9079      1.00000
     67     -14.8667      1.00000
     68     -14.8628      1.00000
     69     -14.6219      1.00000
     70     -14.4876      1.00000
     71     -14.4666      1.00000
     72     -14.4590      1.00000
     73     -14.4053      1.00000
     74     -14.3999      1.00000
     75     -14.3629      1.00000
     76     -14.3561      1.00000
     77     -14.2988      1.00000
     78     -14.2830      1.00000
     79     -14.2619      1.00000
     80     -14.2247      1.00000
     81     -13.9520      1.00000
     82     -13.3108      1.00000
     83     -13.2504      1.00000
     84     -13.2292      1.00000
     85     -13.2100      1.00000
     86     -13.1900      1.00000
     87     -13.1654      1.00000
     88     -13.1618      1.00000
     89     -12.9787      1.00000
     90     -12.9346      1.00000
     91     -12.8847      1.00000
     92     -12.8478      1.00000
     93     -12.8189      1.00000
     94     -12.8087      1.00000
     95     -12.5417      1.00000
     96     -12.0999      1.00000
     97     -12.0725      1.00000
     98     -12.0497      1.00000
     99     -12.0347      1.00000
    100     -12.0187      1.00000
    101     -12.0132      1.00000
    102     -11.9748      1.00000
    103     -11.9379      1.00000
    104     -11.9294      1.00000
    105     -11.9070      1.00000
    106     -11.8713      1.00000
    107     -11.8364      1.00000
    108     -11.7405      1.00000
    109     -11.7270      1.00000
    110     -11.7178      1.00000
    111     -11.7035      1.00000
    112     -11.6941      1.00000
    113     -11.6812      1.00000
    114     -11.6744      1.00000
    115     -11.6637      1.00000
    116     -11.6581      1.00000
    117     -11.6440      1.00000
    118     -11.6380      1.00000
    119     -11.6261      1.00000
    120     -11.6151      1.00000
    121     -11.6079      1.00000
    122     -11.6065      1.00000
    123     -11.5976      1.00000
    124     -11.5866      1.00000
    125     -11.5775      1.00000
    126     -11.5681      1.00000
    127     -11.5649      1.00000
    128     -11.5552      1.00000
    129     -11.5448      1.00000
    130     -11.5225      1.00000
    131     -11.4991      1.00000
    132     -11.4499      1.00000
    133     -11.4340      1.00000
    134     -11.3997      1.00000
    135     -11.3675      1.00000
    136     -11.3471      1.00000
    137     -11.3218      1.00000
    138     -11.2245      1.00000
    139     -11.1544      1.00000
    140     -11.0689      1.00000
    141     -10.9659      1.00000
    142     -10.8476      1.00000
    143     -10.4331      1.00000
    144     -10.0943      1.00000
    145     -10.0715      1.00000
    146     -10.0549      1.00000
    147     -10.0399      1.00000
    148     -10.0337      1.00000
    149      -9.9810      1.00000
    150      -9.9703      1.00000
    151      -9.9594      1.00000
    152      -9.9252      1.00000
    153      -9.9078      1.00000
    154      -9.8542      1.00000
    155      -9.7114      1.00000
    156      -9.6500      1.00000
    157      -9.6331      1.00000
    158      -9.5834      1.00000
    159      -9.5800      1.00000
    160      -9.5591      1.00000
    161      -9.5353      1.00000
    162      -9.5040      1.00000
    163      -9.4961      1.00000
    164      -9.4545      1.00000
    165      -9.4333      1.00000
    166      -9.4185      1.00000
    167      -9.3643      1.00000
    168      -9.3552      1.00000
    169      -9.3170      1.00000
    170      -9.2784      1.00000
    171      -9.2710      1.00000
    172      -9.2522      1.00000
    173      -9.2154      1.00000
    174      -9.1714      1.00000
    175      -9.1456      1.00000
    176      -9.1107      1.00000
    177      -9.0915      1.00000
    178      -9.0669      1.00000
    179      -9.0487      1.00000
    180      -9.0283      1.00000
    181      -9.0018      1.00000
    182      -8.9757      1.00000
    183      -8.9217      1.00000
    184      -8.8372      1.00000
    185      -8.6069      1.00000
    186      -8.4889      1.00000
    187      -8.4277      1.00000
    188      -8.3825      1.00000
    189      -7.7823      1.00000
    190      -7.7006      1.00000
    191      -7.6768      1.00000
    192       0.2364      1.00000
    193       0.2427      1.00000
    194       0.2470      1.00000
    195       0.2594      1.00000
    196       0.2658      1.00000
    197       0.2772      1.00000
    198       1.1141      1.00000
    199       1.1447      1.00000
    200       1.1563      1.00000
    201       1.1709      1.00000
    202       1.1865      1.00000
    203       1.1968      1.00000
    204       1.2100      1.00000
    205       1.2118      1.00000
    206       1.2401      1.00000
    207       1.2420      1.00000
    208       1.2576      1.00000
    209       1.2735      1.00000
    210       1.2783      1.00000
    211       1.2970      1.00000
    212       1.3074      1.00000
    213       1.3205      1.00000
    214       1.3270      1.00000
    215       1.3388      1.00000
    216       1.3529      1.00000
    217       1.3615      1.00000
    218       1.3877      1.00000
    219       1.3900      1.00000
    220       1.4069      1.00000
    221       1.4261      1.00000
    222       1.4365      1.00000
    223       1.4478      1.00000
    224       1.5330      1.00000
    225       1.5380      1.00000
    226       1.5723      1.00000
    227       1.5817      1.00000
    228       1.5962      1.00000
    229       1.6064      1.00000
    230       1.6214      1.00000
    231       1.6337      1.00000
    232       1.6430      1.00000
    233       1.6511      1.00000
    234       1.6589      1.00000
    235       1.6662      1.00000
    236       1.6789      1.00000
    237       1.6868      1.00000
    238       1.7077      1.00000
    239       1.7148      1.00000
    240       1.7243      1.00000
    241       1.7337      1.00000
    242       1.7491      1.00000
    243       1.7564      1.00000
    244       1.7802      1.00000
    245       1.7866      1.00000
    246       1.8262      1.00000
    247       1.8341      1.00000
    248       1.8700      1.00000
    249       1.8838      1.00000
    250       1.9092      1.00000
    251       1.9450      1.00000
    252       1.9498      1.00000
    253       1.9927      1.00000
    254       1.9977      1.00000
    255       2.0052      1.00000
    256       2.0201      1.00000
    257       2.0778      1.00000
    258       2.1039      1.00000
    259       2.1222      1.00000
    260       2.1368      1.00000
    261       2.1868      1.00000
    262       2.1948      1.00000
    263       2.2368      1.00000
    264       2.2466      1.00000
    265       2.2921      1.00000
    266       2.4628      1.00000
    267       2.4932      1.00000
    268       2.4960      1.00000
    269       2.4990      1.00000
    270       2.5084      1.00000
    271       2.5209      1.00000
    272       2.5268      1.00000
    273       2.5272      1.00000
    274       2.5683      1.00000
    275       2.7077      1.00000
    276       2.7419      1.00000
    277       2.7605      1.00000
    278       2.8419      1.00000
    279       2.9193      1.00000
    280       2.9270      1.00000
    281       2.9589      1.00000
    282       2.9710      1.00000
    283       2.9880      1.00000
    284       2.9920      1.00000
    285       3.0166      1.00000
    286       3.0285      1.00000
    287       3.0637      1.00000
    288       3.0711      1.00000
    289       3.0863      1.00000
    290       3.1087      1.00000
    291       3.1193      1.00000
    292       3.1285      1.00000
    293       3.1557      1.00000
    294       3.1707      1.00000
    295       3.1948      1.00000
    296       3.2073      1.00000
    297       3.2219      1.00000
    298       3.2451      1.00000
    299       3.2487      1.00000
    300       3.2527      1.00000
    301       3.2739      1.00000
    302       3.3044      1.00000
    303       3.3070      1.00000
    304       3.3179      1.00000
    305       3.3197      1.00000
    306       3.3299      1.00000
    307       3.3344      1.00000
    308       3.3520      1.00000
    309       3.3655      1.00000
    310       3.3816      1.00000
    311       3.3914      1.00000
    312       3.3983      1.00000
    313       3.4066      1.00000
    314       3.4273      1.00000
    315       3.4458      1.00000
    316       3.4510      1.00000
    317       3.4756      1.00000
    318       3.4873      1.00000
    319       3.5383      1.00000
    320       3.5460      1.00000
    321       3.5542      1.00000
    322       3.5766      1.00000
    323       3.6103      1.00000
    324       3.6212      1.00000
    325       3.6387      1.00000
    326       3.6619      1.00000
    327       3.6761      1.00000
    328       3.6885      1.00000
    329       3.7188      1.00000
    330       3.7322      1.00000
    331       3.7646      1.00000
    332       3.7692      1.00000
    333       3.7966      1.00000
    334       3.8209      1.00000
    335       3.8358      1.00000
    336       3.8376      1.00000
    337       3.8545      1.00000
    338       3.8576      1.00000
    339       3.8591      1.00000
    340       3.8842      1.00000
    341       3.8916      1.00000
    342       3.8986      1.00000
    343       3.9150      1.00000
    344       3.9223      1.00000
    345       3.9337      1.00000
    346       3.9434      1.00000
    347       3.9554      1.00000
    348       3.9664      1.00000
    349       3.9948      1.00000
    350       3.9979      1.00000
    351       3.9997      1.00000
    352       4.0204      1.00000
    353       4.0426      1.00000
    354       4.0987      1.00000
    355       4.1118      1.00000
    356       4.1232      1.00000
    357       4.3267      1.00000
    358       4.3423      1.00000
    359       4.3847      1.00000
    360       4.3950      1.00000
    361       4.4086      1.00000
    362       4.4120      1.00000
    363       4.4227      1.00000
    364       4.4480      1.00000
    365       4.4607      1.00000
    366       4.4757      1.00000
    367       4.4835      1.00000
    368       4.4925      1.00000
    369       4.6160      1.00000
    370       4.6338      1.00000
    371       4.6547      1.00000
    372       4.6993      1.00000
    373       4.7046      1.00000
    374       4.7400      1.00000
    375       4.7544      1.00000
    376       4.7656      1.00000
    377       4.7726      1.00000
    378       4.7827      1.00000
    379       4.7832      1.00000
    380       4.7999      1.00000
    381       7.5587      1.00000
    382       8.4325      0.00000
    383       8.4570      0.00000
    384       8.4642      0.00000
    385       8.4846      0.00000
    386       8.5041      0.00000
    387       8.5320      0.00000
    388       8.5445      0.00000
    389       8.5591      0.00000
    390       8.5675      0.00000
    391       8.5772      0.00000
    392       8.5905      0.00000
    393       8.5967      0.00000
    394       8.6093      0.00000
    395       8.6172      0.00000
    396       8.6271      0.00000
    397       8.6330      0.00000
    398       8.6369      0.00000
    399       8.6445      0.00000
    400       8.6548      0.00000
    401       8.6624      0.00000
    402       8.6672      0.00000
    403       8.6740      0.00000
    404       8.6755      0.00000
    405       8.6865      0.00000
    406       8.6946      0.00000
    407       8.7007      0.00000
    408       8.7065      0.00000
    409       8.7112      0.00000
    410       8.7208      0.00000
    411       8.7254      0.00000
    412       8.7288      0.00000
    413       8.7355      0.00000
    414       8.7426      0.00000
    415       8.7514      0.00000
    416       8.7647      0.00000
    417       8.7716      0.00000
    418       8.7758      0.00000
    419       8.7774      0.00000
    420       8.7804      0.00000
    421       8.7864      0.00000
    422       8.7897      0.00000
    423       8.7962      0.00000
    424       8.7995      0.00000
    425       8.8002      0.00000
    426       8.8050      0.00000
    427       8.8103      0.00000
    428       8.8121      0.00000
    429       8.8169      0.00000
    430       8.8209      0.00000
    431       8.8287      0.00000
    432       8.8333      0.00000
    433       8.8372      0.00000
    434       8.8397      0.00000
    435       8.8447      0.00000
    436       8.8527      0.00000
    437       8.8545      0.00000
    438       8.8601      0.00000
    439       8.8659      0.00000
    440       8.8678      0.00000
    441       8.8772      0.00000
    442       8.8789      0.00000
    443       8.8885      0.00000
    444       8.8908      0.00000
    445       8.9007      0.00000
    446       8.9043      0.00000
    447       8.9076      0.00000
    448       8.9122      0.00000
    449       8.9188      0.00000
    450       8.9212      0.00000
    451       8.9276      0.00000
    452       8.9352      0.00000
    453       8.9402      0.00000
    454       8.9430      0.00000
    455       8.9485      0.00000
    456       8.9520      0.00000
    457       8.9546      0.00000
    458       8.9586      0.00000
    459       8.9666      0.00000
    460       8.9743      0.00000
    461       8.9797      0.00000
    462       8.9806      0.00000
    463       8.9868      0.00000
    464       8.9963      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.751 -16.327   0.012   0.010   0.013  -0.008  -0.007  -0.009
-16.327   8.073  -0.006  -0.005  -0.006   0.005   0.004   0.005
  0.012  -0.006  10.587   0.000  -0.000  -5.313   0.000   0.001
  0.010  -0.005   0.000  10.587   0.005   0.000  -5.313  -0.004
  0.013  -0.006  -0.000   0.005  10.586   0.001  -0.004  -5.313
 -0.008   0.005  -5.313   0.000   0.001  14.043  -0.000  -0.001
 -0.007   0.004   0.000  -5.313  -0.004  -0.000  14.043   0.004
 -0.009   0.005   0.001  -0.004  -5.313  -0.001   0.004  14.043
 -0.000   0.000   0.004   0.000   0.003  -0.002  -0.000  -0.002
  0.000  -0.000   0.003   0.003   0.000  -0.002  -0.002  -0.000
 -0.000  -0.000  -0.002   0.003  -0.002   0.001  -0.002   0.001
  0.003  -0.001   0.000   0.004   0.003  -0.000  -0.002  -0.002
 -0.000   0.000  -0.003  -0.000   0.004   0.002   0.000  -0.002
  0.000  -0.000  -0.007  -0.000  -0.006   0.004   0.000   0.004
 -0.000   0.000  -0.006  -0.007  -0.000   0.003   0.004   0.000
  0.000   0.000   0.004  -0.007   0.004  -0.002   0.004  -0.002
 -0.006   0.003  -0.000  -0.007  -0.005   0.000   0.004   0.003
  0.000  -0.000   0.007   0.000  -0.007  -0.004  -0.000   0.004
  0.001  -0.001   0.012   0.000  -0.002  -0.004  -0.000   0.001
 -0.002   0.001  -0.000  -0.000  -0.001   0.002   0.000   0.000
  0.001  -0.001   0.009  -0.001   0.000  -0.002   0.000  -0.000
 -0.001   0.001   0.001  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.009  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.000  -0.002  -0.000  -0.000   0.002
 -0.001   0.001  -0.001  -0.001  -0.011   0.000   0.000   0.003
  0.001  -0.001   0.012   0.000  -0.002  -0.003  -0.000   0.001
 -0.002   0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000
  0.001  -0.001   0.009  -0.001   0.000  -0.002   0.000  -0.000
 -0.001   0.001   0.001  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.002   0.008  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.000  -0.002  -0.000  -0.000   0.002
 -0.001   0.001  -0.001  -0.001  -0.011   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.749 -16.326   0.012   0.010   0.013  -0.008  -0.007  -0.009
-16.326   8.072  -0.006  -0.005  -0.006   0.005   0.004   0.005
  0.012  -0.006  10.586   0.000  -0.000  -5.312   0.000   0.001
  0.010  -0.005   0.000  10.586   0.005   0.000  -5.312  -0.004
  0.013  -0.006  -0.000   0.005  10.585   0.001  -0.004  -5.312
 -0.008   0.005  -5.312   0.000   0.001  14.043  -0.000  -0.001
 -0.007   0.004   0.000  -5.312  -0.004  -0.000  14.042   0.004
 -0.009   0.005   0.001  -0.004  -5.312  -0.001   0.004  14.043
 -0.000   0.000   0.004   0.000   0.003  -0.002  -0.000  -0.002
  0.000  -0.000   0.003   0.003   0.000  -0.002  -0.002  -0.000
  0.000  -0.000  -0.002   0.003  -0.002   0.001  -0.002   0.001
  0.003  -0.001   0.000   0.004   0.003  -0.000  -0.002  -0.002
 -0.000   0.000  -0.003  -0.000   0.004   0.002   0.000  -0.002
  0.000  -0.000  -0.007  -0.000  -0.007   0.004   0.000   0.004
 -0.000   0.000  -0.006  -0.007  -0.000   0.003   0.004   0.000
 -0.000   0.000   0.004  -0.007   0.004  -0.002   0.004  -0.002
 -0.006   0.003  -0.000  -0.007  -0.005   0.000   0.004   0.003
  0.000  -0.000   0.007   0.000  -0.007  -0.004  -0.000   0.004
  0.001  -0.001   0.012   0.000  -0.001  -0.003  -0.000   0.000
 -0.002   0.001  -0.000  -0.000  -0.001   0.002   0.000   0.000
  0.001  -0.001   0.009  -0.001   0.000  -0.002   0.000   0.000
 -0.001   0.001   0.001  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.003   0.008   0.000   0.003  -0.002
  0.000  -0.000   0.002   0.000  -0.002  -0.000  -0.000   0.002
 -0.001   0.001  -0.001  -0.001  -0.011   0.000   0.000   0.003
  0.001  -0.001   0.012   0.000  -0.001  -0.003  -0.000   0.000
 -0.002   0.001  -0.000  -0.000  -0.001   0.002   0.000   0.000
  0.001  -0.001   0.008  -0.001   0.000  -0.002   0.000   0.000
 -0.001   0.001   0.001  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.002   0.008   0.000   0.003  -0.002
  0.000  -0.000   0.002   0.000  -0.002  -0.000  -0.000   0.002
 -0.001   0.001  -0.001  -0.001  -0.011   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.308   0.001   0.001   0.001   0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.308   0.948   0.013   0.008   0.013  -0.004  -0.003  -0.004   0.001   0.000  -0.001   0.043  -0.003   0.001   0.001  -0.000
  0.001   0.013   2.060   0.000   0.000  -0.083   0.000  -0.000   0.009   0.006   0.000  -0.005  -0.000   0.000  -0.000   0.000
  0.001   0.008   0.000   2.060   0.001   0.000  -0.082  -0.001  -0.003   0.009  -0.003   0.006  -0.000  -0.000   0.000  -0.000
  0.001   0.013   0.000   0.001   2.060  -0.000  -0.001  -0.083   0.008  -0.004  -0.002   0.007   0.001   0.000  -0.000   0.000
  0.000  -0.004  -0.083   0.000  -0.000   0.018   0.000   0.000  -0.005  -0.004  -0.000   0.003  -0.000  -0.001  -0.001  -0.000
  0.000  -0.003   0.000  -0.082  -0.001   0.000   0.018   0.001   0.002  -0.005   0.001  -0.003   0.000   0.000  -0.001   0.000
  0.000  -0.004  -0.000  -0.001  -0.083   0.000   0.001   0.018  -0.004   0.002   0.001  -0.004  -0.000  -0.001   0.000   0.000
  0.000   0.001   0.009  -0.003   0.008  -0.005   0.002  -0.004   0.772   0.047   0.002   0.005  -0.021   0.151   0.011   0.000
  0.001   0.000   0.006   0.009  -0.004  -0.004  -0.005   0.002   0.047   0.771   0.010   0.003   0.005   0.011   0.151   0.002
  0.000  -0.001   0.000  -0.003  -0.002  -0.000   0.001   0.001   0.002   0.010   0.267  -0.010   0.001   0.000   0.002   0.048
 -0.000   0.043  -0.005   0.006   0.007   0.003  -0.003  -0.004   0.005   0.003  -0.010   0.769  -0.001   0.001   0.001  -0.002
 -0.000  -0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.021   0.005   0.001  -0.001   0.270  -0.004   0.001   0.000
 -0.000   0.001   0.000  -0.000   0.000  -0.001   0.000  -0.001   0.151   0.011   0.000   0.001  -0.004   0.032   0.003   0.000
  0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.001   0.000   0.011   0.151   0.002   0.001   0.001   0.003   0.032   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.002   0.048  -0.002   0.000   0.000   0.000   0.009
  0.001   0.009  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.001   0.001  -0.002   0.151   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.004   0.001   0.000   0.000   0.048  -0.001   0.000   0.000
  0.000   0.077   0.249   0.009  -0.024  -0.161  -0.003   0.013   0.057   0.051  -0.011  -0.007   0.036   0.011   0.010  -0.002
 -0.000  -0.093   0.035   0.003   0.002  -0.041  -0.004  -0.006   0.147   0.139   0.037   0.164   0.064   0.030   0.030   0.007
 -0.002   0.065   0.188  -0.002   0.004  -0.125  -0.007  -0.002   0.026   0.003   0.041  -0.003  -0.003   0.004   0.000   0.008
  0.001  -0.094   0.013  -0.315  -0.023  -0.004   0.205   0.026   0.080  -0.074   0.038  -0.069   0.000   0.017  -0.014   0.007
  0.002   0.037   0.002  -0.005   0.187  -0.002  -0.005  -0.125   0.051  -0.004   0.034   0.009   0.000   0.010  -0.001   0.006
  0.001   0.000   0.022   0.002  -0.004  -0.005   0.001  -0.001   0.056   0.005  -0.001  -0.008   0.041   0.011   0.001  -0.000
  0.001  -0.084  -0.020  -0.016  -0.244   0.014   0.017   0.162  -0.047   0.094   0.025  -0.056   0.042  -0.009   0.020   0.005
 -0.000  -0.086  -0.315  -0.009   0.030   0.183   0.003  -0.015  -0.063  -0.058   0.011   0.005  -0.039  -0.012  -0.011   0.002
 -0.000   0.097  -0.048  -0.003  -0.003   0.046   0.004   0.006  -0.162  -0.152  -0.041  -0.178  -0.071  -0.033  -0.032  -0.008
  0.002  -0.073  -0.238   0.001  -0.004   0.142   0.008   0.002  -0.030  -0.003  -0.045   0.003   0.003  -0.005  -0.001  -0.008
 -0.002   0.106  -0.016   0.399   0.033   0.006  -0.234  -0.029  -0.086   0.084  -0.044   0.078  -0.001  -0.019   0.016  -0.007
 -0.002  -0.043  -0.003   0.004  -0.238   0.002   0.006   0.142  -0.057   0.004  -0.038  -0.011  -0.000  -0.011   0.001  -0.007
 -0.001   0.000  -0.025  -0.002   0.004   0.006  -0.001   0.001  -0.061  -0.007   0.001   0.009  -0.045  -0.012  -0.001   0.000
 -0.001   0.095   0.025   0.023   0.310  -0.016  -0.019  -0.185   0.052  -0.102  -0.027   0.064  -0.047   0.010  -0.022  -0.005
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -32.58     10.98
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.986     0.988
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.033   5.847   0.952   0.786   9.618
    2        2.034   5.846   0.975   0.794   9.649
    3        2.034   5.848   0.964   0.795   9.640
    4        2.032   5.847   0.953   0.786   9.618
    5        2.030   5.844   0.930   0.773   9.576
    6        2.030   5.842   0.932   0.774   9.578
    7        2.032   5.846   0.947   0.782   9.607
    8        2.032   5.844   0.951   0.785   9.612
    9        2.049   5.833   0.997   0.910   9.789
   10        2.031   5.843   0.936   0.783   9.593
   11        2.032   5.846   0.945   0.785   9.608
   12        2.030   5.844   0.933   0.779   9.586
   13        2.032   5.847   0.953   0.785   9.617
   14        2.032   5.847   0.948   0.786   9.612
   15        2.032   5.844   0.945   0.793   9.613
   16        2.031   5.843   0.944   0.783   9.602
   17        2.075   5.801   0.729   1.196   9.801
   18        2.032   5.846   0.954   0.789   9.621
   19        2.033   5.848   0.954   0.787   9.621
   20        2.046   5.834   1.002   0.870   9.753
   21        2.047   5.834   1.009   0.874   9.763
   22        2.033   5.847   0.961   0.791   9.633
   23        2.033   5.848   0.961   0.792   9.634
   24        2.030   5.844   0.934   0.778   9.586
   25        2.033   5.848   0.961   0.789   9.630
   26        2.034   5.848   0.964   0.796   9.642
   27        2.032   5.844   0.952   0.782   9.610
   28        2.027   5.839   0.907   0.766   9.539
   29        2.034   5.848   0.966   0.795   9.643
   30        2.031   5.843   0.945   0.786   9.606
   31        2.034   5.848   0.965   0.793   9.639
   32        2.032   5.844   0.949   0.791   9.616
   33        1.577   3.505   0.000   0.000   5.082
   34        1.577   3.511   0.000   0.000   5.087
   35        1.577   3.505   0.000   0.000   5.082
   36        1.578   3.511   0.000   0.000   5.089
   37        1.579   3.517   0.000   0.000   5.096
   38        1.578   3.510   0.000   0.000   5.088
   39        1.578   3.508   0.000   0.000   5.086
   40        1.578   3.510   0.000   0.000   5.088
   41        1.577   3.508   0.000   0.000   5.085
   42        1.578   3.514   0.000   0.000   5.092
   43        1.577   3.512   0.000   0.000   5.089
   44        1.576   3.508   0.000   0.000   5.084
   45        1.577   3.503   0.000   0.000   5.080
   46        1.578   3.514   0.000   0.000   5.093
   47        1.578   3.506   0.000   0.000   5.084
   48        1.577   3.506   0.000   0.000   5.084
   49        1.577   3.507   0.000   0.000   5.084
   50        1.576   3.503   0.000   0.000   5.079
   51        1.578   3.512   0.000   0.000   5.090
   52        1.578   3.506   0.000   0.000   5.085
   53        1.578   3.512   0.000   0.000   5.090
   54        1.578   3.508   0.000   0.000   5.086
   55        1.578   3.517   0.000   0.000   5.095
   56        1.578   3.514   0.000   0.000   5.092
   57        1.578   3.506   0.000   0.000   5.084
   58        1.578   3.514   0.000   0.000   5.091
   59        1.575   3.504   0.000   0.000   5.079
   60        1.577   3.509   0.000   0.000   5.087
   61        1.577   3.505   0.000   0.000   5.082
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.511   0.000   0.000   5.089
   64        1.580   3.529   0.000   0.000   5.109
   65        1.579   3.508   0.000   0.000   5.086
   66        1.577   3.508   0.000   0.000   5.085
   67        1.577   3.509   0.000   0.000   5.086
   68        1.577   3.499   0.000   0.000   5.076
   69        1.576   3.507   0.000   0.000   5.084
   70        1.578   3.511   0.000   0.000   5.088
   71        1.573   3.489   0.000   0.000   5.062
   72        1.575   3.491   0.000   0.000   5.066
   73        1.579   3.516   0.000   0.000   5.095
   74        1.577   3.506   0.000   0.000   5.083
   75        1.578   3.505   0.000   0.000   5.083
   76        1.578   3.510   0.000   0.000   5.088
   77        1.579   3.527   0.000   0.000   5.106
   78        1.578   3.509   0.000   0.000   5.087
   79        1.576   3.505   0.000   0.000   5.081
   80        1.578   3.502   0.000   0.000   5.079
   81        1.578   3.508   0.000   0.000   5.085
   82        1.579   3.525   0.000   0.000   5.104
   83        1.575   3.489   0.000   0.000   5.063
   84        1.578   3.522   0.000   0.000   5.101
   85        1.577   3.507   0.000   0.000   5.084
   86        1.578   3.508   0.000   0.000   5.086
   87        1.578   3.510   0.000   0.000   5.088
   88        1.577   3.507   0.000   0.000   5.084
   89        1.577   3.508   0.000   0.000   5.086
   90        1.579   3.511   0.000   0.000   5.090
   91        1.578   3.503   0.000   0.000   5.081
   92        1.577   3.506   0.000   0.000   5.083
   93        1.578   3.505   0.000   0.000   5.083
   94        1.578   3.510   0.000   0.000   5.088
   95        1.578   3.510   0.000   0.000   5.088
--------------------------------------------------
tot        164.492 408.011  30.316  25.854 628.673



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000   0.003   0.003
    2       -0.000  -0.000   0.000   0.002   0.002
    3       -0.000  -0.000   0.000   0.004   0.004
    4        0.000  -0.000   0.000   0.001   0.001
    5        0.000  -0.000   0.000   0.001   0.001
    6        0.000  -0.000   0.000   0.002   0.002
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.003   0.003
    9        0.000  -0.002   0.022   0.307   0.328
   10        0.000  -0.000   0.000   0.004   0.004
   11        0.000  -0.000   0.000   0.010   0.010
   12        0.000  -0.000   0.000   0.011   0.011
   13        0.000  -0.000   0.000   0.001   0.001
   14        0.000   0.000  -0.001  -0.007  -0.007
   15        0.000   0.000  -0.001  -0.008  -0.008
   16        0.000   0.000   0.000  -0.001  -0.001
   17        0.005   0.009  -0.009  -0.911  -0.907
   18        0.000   0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000   0.001   0.002
   20        0.000  -0.001   0.020   0.231   0.250
   21        0.001  -0.000   0.018   0.195   0.214
   22       -0.000  -0.000   0.000   0.001   0.001
   23       -0.000  -0.000   0.000   0.002   0.002
   24       -0.000  -0.000   0.000   0.009   0.009
   25       -0.000  -0.000   0.000   0.001   0.002
   26        0.000   0.000  -0.001  -0.011  -0.011
   27        0.000  -0.000  -0.000  -0.001  -0.001
   28       -0.000  -0.000  -0.000   0.000   0.000
   29       -0.000  -0.000   0.000   0.001   0.001
   30        0.000  -0.000   0.000   0.004   0.004
   31       -0.000  -0.000   0.000   0.001   0.001
   32       -0.000  -0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.003
   35       -0.000  -0.002   0.000   0.000  -0.002
   36       -0.000  -0.003   0.000   0.000  -0.003
   37        0.000   0.000   0.000   0.000   0.000
   38       -0.000  -0.003   0.000   0.000  -0.003
   39       -0.000  -0.004   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000  -0.000
   44        0.000   0.003   0.000   0.000   0.003
   45        0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.003
   47       -0.000  -0.002   0.000   0.000  -0.002
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000   0.000  -0.000
   54       -0.000  -0.001   0.000   0.000  -0.002
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000  -0.000   0.000   0.000  -0.000
   57       -0.000  -0.003   0.000   0.000  -0.003
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61       -0.000  -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000   0.000  -0.000
   63       -0.000  -0.003   0.000   0.000  -0.003
   64       -0.000  -0.009   0.000   0.000  -0.009
   65       -0.000  -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000  -0.000
   68       -0.000  -0.004   0.000   0.000  -0.004
   69        0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.010   0.000   0.000  -0.010
   72       -0.000  -0.010   0.000   0.000  -0.011
   73        0.000   0.000   0.000   0.000   0.000
   74        0.000  -0.001   0.000   0.000  -0.001
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.011
   78        0.000  -0.000   0.000   0.000  -0.000
   79        0.000   0.001   0.000   0.000   0.001
   80       -0.000  -0.002   0.000   0.000  -0.002
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.008   0.000   0.000  -0.008
   83       -0.000  -0.012   0.000   0.000  -0.012
   84       -0.000  -0.006   0.000   0.000  -0.006
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000  -0.000
   93        0.000   0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.005  -0.065   0.052  -0.143  -0.151

    CHARGE:  cpu time      0.0757: real time      0.0757
    FORLOC:  cpu time      0.0147: real time      0.0147
    FORHF :  cpu time     54.7118: real time     54.7475
    FORNL :  cpu time      0.6451: real time      0.6452
    STRESS:  cpu time      1.9459: real time      1.9477
    FORCOR:  cpu time      0.2772: real time      0.2772
    FORHAR:  cpu time      0.0243: real time      0.0243
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18333.91683-18332.70697-18344.98287    29.23571   -27.58342    27.33842
  Hartree  3594.15642  3601.55699  3612.42898    12.04592   -22.66411    18.71091
  E(xc)   -2770.46117 -2770.52510 -2770.66037     0.09860    -0.00354     0.02514
  Local   -1494.46884 -1503.70618 -1503.62419   -42.21344    51.48826   -46.24787
  n-local   719.69929   720.42800   722.45562    -0.70809    -1.48678     1.05272
  augment  -576.85411  -576.58328  -576.28737    -0.50941    -0.02370    -0.20688
  Kinetic 15523.84510 15523.55435 15519.60986     2.17621     1.09060    -1.76730
  Fock     -978.53145  -978.22573  -976.86391     0.53913    -0.56911     0.56691
  -------------------------------------------------------------------------------------
  Total      43.64050    43.96418    42.24786     0.66463     0.24820    -0.52793
  in kB      56.57649    56.99611    54.77104     0.86164     0.32178    -0.68442
  external pressure =       56.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.358E+01 -.231E+02 -.199E+02   -.401E+01 0.227E+02 0.196E+02   0.384E+00 0.379E+00 0.333E+00   -.451E-04 -.156E-05 -.271E-03
   0.143E+02 -.381E+01 -.202E+02   -.142E+02 0.397E+01 0.202E+02   -.598E-01 -.265E+00 0.478E-01   0.446E-04 -.573E-03 -.354E-03
   0.212E+02 -.249E+02 -.333E+01   -.211E+02 0.247E+02 0.350E+01   -.304E+00 0.183E+00 -.114E+00   0.527E-04 0.733E-04 -.357E-03
   -.117E+02 -.440E+01 -.106E+02   0.112E+02 0.501E+01 0.108E+02   0.314E-01 -.341E+00 -.474E-01   0.470E-04 0.436E-03 -.523E-04
   -.248E+02 -.475E+02 -.514E+02   0.249E+02 0.477E+02 0.519E+02   0.248E-01 -.228E+00 -.270E+00   0.550E-03 -.141E-03 -.111E-03
   0.545E+02 0.207E+02 -.550E+02   -.544E+02 -.212E+02 0.555E+02   0.849E-02 0.264E+00 -.418E+00   -.634E-03 -.221E-03 0.523E-05
   0.125E+02 0.545E+01 -.155E+01   -.128E+02 -.554E+01 0.194E+01   0.746E-01 0.367E+00 -.388E+00   -.526E-03 0.391E-03 -.623E-04
   -.249E+02 -.459E+02 -.248E+02   0.254E+02 0.461E+02 0.252E+02   -.106E+00 0.456E+00 -.738E-01   0.134E-03 0.704E-03 -.437E-03
   0.124E+03 -.137E+03 -.120E+03   -.125E+03 0.137E+03 0.120E+03   0.136E+00 -.155E+00 0.124E-01   0.647E-04 0.116E-02 -.568E-03
   0.453E+02 0.405E+02 -.146E+02   -.460E+02 -.405E+02 0.152E+02   -.105E-01 -.142E+00 -.378E+00   -.101E-02 -.639E-03 0.227E-03
   0.476E+02 -.410E+02 0.218E+02   -.471E+02 0.413E+02 -.220E+02   -.521E+00 0.180E+00 0.235E+00   -.235E-03 0.415E-03 0.464E-03
   0.474E+02 -.373E+02 0.248E+02   -.474E+02 0.374E+02 -.248E+02   -.232E+00 0.844E-02 0.305E+00   -.409E-03 0.300E-03 -.218E-03
   0.717E+01 -.556E+01 -.150E+01   -.751E+01 0.591E+01 0.120E+01   0.130E+00 -.188E+00 0.249E+00   -.237E-03 0.371E-03 0.292E-03
   -.296E+02 0.254E+02 -.152E+02   0.298E+02 -.255E+02 0.152E+02   -.176E+00 -.250E+00 -.168E+00   -.202E-04 -.464E-03 -.693E-03
   -.100E+02 0.419E+02 -.210E+02   0.108E+02 -.416E+02 0.210E+02   -.417E+00 -.159E+00 -.113E+00   0.689E-03 0.339E-03 -.295E-03
   -.367E+02 -.386E+02 -.347E+02   0.374E+02 0.384E+02 0.343E+02   -.522E+00 0.145E+00 0.588E+00   0.139E-04 -.105E-02 -.120E-03
   -.174E+03 0.129E+03 -.111E+03   0.173E+03 -.129E+03 0.111E+03   0.187E+01 -.748E+00 0.454E+00   0.475E-02 -.209E-02 -.822E-03
   0.390E+02 0.520E+02 -.229E+02   -.391E+02 -.522E+02 0.227E+02   0.101E+00 0.332E+00 0.443E+00   0.337E-03 0.196E-03 -.713E-03
   -.272E+02 -.159E+02 0.587E+01   0.267E+02 0.161E+02 -.583E+01   0.384E+00 0.200E+00 0.194E-01   0.342E-03 0.106E-02 0.614E-04
   -.122E+03 -.133E+03 0.127E+03   0.122E+03 0.133E+03 -.127E+03   0.240E+00 0.599E+00 -.421E+00   -.542E-04 -.136E-02 0.385E-03
   0.124E+03 0.141E+03 0.142E+03   -.123E+03 -.140E+03 -.141E+03   -.201E+00 -.124E+01 -.819E+00   0.128E-02 -.404E-03 -.547E-03
   0.161E+02 0.180E+02 -.479E+01   -.165E+02 -.175E+02 0.455E+01   -.242E+00 -.248E+00 0.420E+00   -.605E-03 0.307E-03 0.615E-04
   -.143E+02 -.940E+01 0.241E+02   0.146E+02 0.971E+01 -.240E+02   0.703E-01 -.661E-01 -.455E+00   0.246E-03 0.824E-03 -.353E-05
   0.394E+02 -.371E+02 0.499E+02   -.389E+02 0.365E+02 -.499E+02   -.434E+00 0.274E+00 -.309E+00   -.401E-03 -.350E-03 0.260E-03
   0.188E+02 0.886E+01 0.190E+02   -.185E+02 -.926E+01 -.189E+02   -.152E+00 0.157E+00 -.512E+00   -.383E-03 -.341E-03 0.268E-03
   -.219E+02 0.686E+01 -.255E+02   0.225E+02 -.742E+01 0.250E+02   -.400E+00 0.599E+00 0.778E+00   -.508E-03 0.109E-02 -.565E-03
   -.602E+02 0.349E+02 0.373E+02   0.601E+02 -.353E+02 -.370E+02   0.520E+00 -.172E+00 -.144E+00   -.435E-03 -.911E-03 0.855E-03
   -.366E+02 0.555E+02 0.370E+02   0.366E+02 -.554E+02 -.371E+02   0.479E+00 -.324E+00 0.471E-01   0.380E-03 0.806E-03 0.702E-03
   -.211E+02 -.985E+01 0.156E+02   0.210E+02 0.104E+02 -.157E+02   0.434E-01 -.396E+00 -.895E-02   0.490E-03 -.275E-03 -.152E-03
   -.332E+02 0.334E+02 0.472E+02   0.335E+02 -.334E+02 -.474E+02   0.990E-01 -.271E+00 -.107E+00   0.270E-03 -.713E-03 0.492E-03
   0.206E+02 0.170E+02 0.184E+02   -.208E+02 -.170E+02 -.185E+02   0.725E-01 -.229E-01 -.195E+00   -.335E-04 0.203E-03 0.417E-03
   -.574E+01 0.777E+01 0.817E+01   0.562E+01 -.776E+01 -.811E+01   -.296E+00 0.162E+00 -.601E-01   -.118E-04 0.389E-03 0.474E-03
   -.142E+02 0.734E+01 0.154E+02   0.161E+02 -.833E+01 -.165E+02   -.160E+01 0.928E+00 0.645E+00   -.828E-03 -.389E-03 0.363E-03
   -.460E+02 0.245E+02 0.499E+01   0.452E+02 -.233E+02 -.491E+01   0.121E+01 -.993E+00 -.338E+00   0.102E-04 0.465E-03 0.613E-03
   -.466E+02 -.131E+02 0.365E+02   0.483E+02 0.134E+02 -.381E+02   -.144E+01 -.779E-01 0.175E+01   0.183E-02 -.246E-02 -.141E-02
   0.371E+02 0.371E+02 0.938E+01   -.376E+02 -.367E+02 -.929E+01   0.735E+00 -.834E-01 -.248E+00   -.109E-02 -.149E-02 0.131E-02
   -.246E+01 0.435E+01 -.358E+01   0.210E+01 -.450E+01 0.411E+01   0.514E+00 -.135E+00 -.438E+00   -.216E-03 0.431E-03 0.980E-04
   -.341E+02 -.298E+02 0.104E+02   0.346E+02 0.300E+02 -.107E+02   -.712E+00 -.390E+00 0.132E+00   0.219E-02 0.188E-02 0.264E-02
   0.169E+02 0.120E+02 0.324E+02   -.153E+02 -.130E+02 -.325E+02   -.103E+01 0.737E+00 0.400E+00   -.934E-03 0.109E-02 -.144E-02
   0.235E+01 -.372E+01 -.607E+01   -.352E+01 0.485E+01 0.802E+01   0.123E+01 -.945E+00 -.183E+01   -.174E-03 -.665E-04 0.147E-03
   -.473E+01 -.181E+01 0.915E+01   0.356E+01 0.331E+01 -.854E+01   0.125E+01 -.181E+01 -.838E+00   0.198E-03 0.424E-03 0.755E-04
   -.150E+02 -.150E+02 -.449E+01   0.168E+02 0.166E+02 0.394E+01   -.153E+01 -.107E+01 0.514E+00   -.247E-04 -.186E-03 -.656E-05
   -.115E+02 0.294E+01 -.244E+01   0.112E+02 -.230E+01 0.207E+01   0.242E+00 -.499E+00 0.199E+00   0.236E-03 -.519E-04 0.406E-04
   -.558E+02 -.150E+02 -.315E+02   0.572E+02 0.163E+02 0.318E+02   -.145E+01 -.125E+01 -.661E+00   0.742E-03 -.560E-03 -.951E-03
   0.106E+02 0.164E+02 -.460E+01   -.102E+02 -.180E+02 0.473E+01   -.659E+00 0.120E+01 0.180E+00   -.476E-04 0.518E-03 0.172E-03
   0.258E+02 -.326E+02 -.348E+01   -.263E+02 0.334E+02 0.388E+01   0.728E+00 -.503E+00 -.403E+00   0.274E-02 -.242E-02 0.306E-02
   0.200E+02 0.222E+02 0.411E+02   -.203E+02 -.219E+02 -.430E+02   -.622E-01 0.494E-01 0.145E+01   0.106E-02 -.835E-03 -.701E-03
   0.880E+01 0.856E+01 0.174E+01   -.875E+01 -.950E+01 -.119E+01   0.808E-01 0.812E+00 -.391E+00   -.840E-04 0.262E-03 0.102E-04
   -.563E+01 -.150E+02 0.239E+01   0.647E+01 0.156E+02 -.114E+01   -.776E+00 -.684E+00 -.107E+01   -.342E-04 0.136E-03 -.138E-03
   -.426E+01 -.545E+01 -.269E+01   0.540E+01 0.531E+01 0.308E+01   -.955E+00 0.165E+00 -.126E+00   -.109E-03 -.132E-03 0.418E-03
   0.147E+02 0.157E+02 -.131E+02   -.154E+02 -.164E+02 0.140E+02   0.775E+00 0.494E+00 -.578E+00   -.217E-03 -.991E-04 0.230E-03
   0.114E+02 -.397E+01 -.185E+01   -.131E+02 0.517E+01 0.224E+01   0.148E+01 -.116E+01 -.310E+00   -.969E-04 0.225E-03 0.106E-03
   -.867E+01 -.183E+02 -.332E+01   0.833E+01 0.194E+02 0.319E+01   0.329E+00 -.126E+01 0.345E+00   0.315E-03 0.134E-03 0.623E-04
   0.339E+02 -.352E+01 -.404E+02   -.349E+02 0.310E+01 0.416E+02   0.758E+00 0.389E+00 -.934E+00   0.191E-02 0.251E-02 -.211E-02
   0.105E+02 0.178E+02 -.146E+02   -.109E+02 -.183E+02 0.150E+02   0.471E-01 0.100E+00 -.307E-01   -.435E-03 0.230E-04 -.374E-03
   0.110E+01 -.643E+01 -.575E+01   -.285E+01 0.735E+01 0.514E+01   0.146E+01 -.596E+00 0.649E+00   0.251E-03 0.461E-03 -.367E-03
   -.118E+02 -.224E+02 0.372E+02   0.131E+02 0.218E+02 -.389E+02   -.114E+01 0.447E+00 0.167E+01   -.240E-02 0.185E-02 -.210E-02
   0.193E+02 0.986E+01 -.261E+01   -.210E+02 -.104E+02 0.293E+01   0.131E+01 0.400E+00 -.159E+00   -.286E-04 0.185E-03 0.160E-03
   0.708E+01 -.397E+01 -.206E+01   -.707E+01 0.332E+01 0.206E+01   -.116E-01 0.512E+00 0.125E+00   -.903E-05 -.118E-03 0.127E-03
   0.132E+02 0.650E+02 -.308E+02   -.141E+02 -.673E+02 0.305E+02   0.104E+01 0.230E+01 -.547E+00   0.355E-03 -.368E-03 -.686E-03
   0.194E+02 0.942E+01 -.119E+02   -.207E+02 -.101E+02 0.125E+02   0.113E+01 0.436E+00 -.485E+00   0.212E-04 0.159E-03 -.332E-03
   -.521E+01 -.119E+02 -.163E+02   0.579E+01 0.116E+02 0.171E+02   -.392E+00 0.241E+00 -.451E+00   -.126E-03 -.173E-03 -.251E-03
   0.114E+02 -.299E+02 -.218E+02   -.116E+02 0.304E+02 0.210E+02   0.291E-02 -.698E+00 0.255E+00   -.352E-02 -.271E-02 -.314E-02
   -.728E+00 -.812E+01 -.191E+01   0.282E+01 0.677E+01 0.192E+00   -.151E+01 0.809E+00 0.122E+01   0.384E-02 -.367E-02 -.424E-02
   0.743E+01 0.390E+01 -.118E+02   -.900E+01 -.495E+01 0.107E+02   0.120E+01 0.119E+01 0.847E+00   -.298E-03 -.247E-03 -.336E-03
   0.114E+01 -.250E+02 0.480E+00   -.152E+01 0.251E+02 0.409E-01   0.285E+00 -.160E-01 -.354E+00   -.690E-04 0.194E-04 0.313E-03
   -.240E+02 -.161E+02 -.229E+02   0.250E+02 0.158E+02 0.236E+02   -.636E+00 0.318E+00 -.465E+00   0.389E-03 -.390E-04 -.324E-03
   0.395E+02 -.443E+02 -.980E+02   -.420E+02 0.463E+02 0.100E+03   0.173E+01 -.106E+01 -.183E+01   -.331E-02 0.342E-02 -.328E-02
   0.152E+02 0.206E+02 -.146E+02   -.143E+02 -.209E+02 0.143E+02   -.719E+00 0.116E+00 0.305E+00   -.192E-03 -.122E-03 -.301E-03
   -.853E+01 0.467E+01 0.114E+01   0.884E+01 -.484E+01 -.194E+01   -.108E+00 -.291E+00 0.857E+00   -.194E-03 0.339E-03 -.277E-03
   0.893E+01 -.848E+02 0.705E+01   -.931E+01 0.849E+02 -.713E+01   0.253E+00 -.662E-01 -.163E+00   -.559E-02 -.937E-03 0.573E-02
   0.885E+02 -.392E+02 -.892E+01   -.891E+02 0.419E+02 0.991E+01   0.795E+00 -.155E+01 -.421E+00   0.263E-02 0.446E-02 0.469E-02
   -.154E+02 0.199E+02 0.949E+01   0.167E+02 -.202E+02 -.100E+02   -.844E+00 0.152E+00 0.325E+00   -.567E-03 -.678E-04 0.154E-03
   0.231E+02 -.274E+02 0.140E+02   -.238E+02 0.280E+02 -.138E+02   0.705E+00 -.320E+00 -.178E+00   0.358E-04 -.115E-04 -.118E-03
   0.105E+02 0.705E+01 0.242E+02   -.118E+02 -.825E+01 -.251E+02   0.125E+01 0.120E+01 0.487E+00   -.626E-04 -.349E-03 -.633E-04
   0.617E+01 -.546E+00 -.108E+02   -.691E+01 0.359E+00 0.120E+02   0.615E+00 0.168E+00 -.663E+00   -.394E-04 0.111E-04 0.822E-04
   -.454E+02 0.275E+02 -.467E+01   0.466E+02 -.278E+02 0.291E+01   -.793E+00 0.373E+00 0.101E+01   0.277E-03 0.197E-03 -.924E-03
   -.196E+01 -.140E+00 -.178E+02   0.302E+01 0.130E+01 0.184E+02   -.130E+01 -.112E+01 -.453E+00   -.724E-04 0.223E-03 -.395E-03
   -.700E+02 -.180E+02 0.690E+01   0.690E+02 0.182E+02 -.611E+01   0.754E+00 0.139E+00 -.903E+00   0.177E-02 -.320E-02 0.268E-02
   0.391E+02 0.708E+02 0.337E+02   -.396E+02 -.696E+02 -.352E+02   -.703E+00 -.113E+01 0.593E+00   0.155E-02 -.162E-02 0.137E-02
   0.136E+02 -.868E+01 0.802E+01   -.132E+02 0.105E+02 -.859E+01   -.418E+00 -.151E+01 0.491E+00   0.323E-04 0.242E-03 0.132E-03
   -.120E+01 0.483E+01 -.114E+01   -.102E+01 -.764E+01 0.362E+01   0.171E+01 0.212E+01 -.189E+01   0.307E-02 0.281E-02 -.279E-02
   0.901E+01 -.126E+02 0.734E+02   -.940E+01 0.132E+02 -.725E+02   0.383E+00 -.273E+00 -.458E+00   -.134E-02 -.172E-02 -.235E-02
   0.533E+00 -.257E+00 0.470E+01   0.157E+01 0.263E+01 -.321E+01   -.166E+01 -.197E+01 -.112E+01   -.143E-02 -.143E-02 -.128E-02
   -.115E+02 0.158E+02 -.263E+01   0.122E+02 -.169E+02 0.327E+01   -.466E+00 0.756E+00 -.545E+00   -.100E-03 0.317E-03 0.698E-04
   0.561E+00 -.216E+02 -.322E+01   -.458E+00 0.222E+02 0.309E+01   -.207E+00 -.557E+00 0.117E+00   -.287E-03 0.534E-04 0.130E-03
   0.234E+02 -.293E-02 -.678E+01   -.240E+02 -.483E+00 0.744E+01   0.558E+00 0.544E+00 -.380E+00   -.166E-03 0.400E-04 0.131E-03
   -.984E+01 0.463E+01 0.828E+00   0.106E+02 -.473E+01 -.939E+00   -.539E+00 0.316E+00 0.281E+00   -.115E-03 -.241E-04 0.663E-04
   -.227E+02 0.151E+02 -.109E+01   0.227E+02 -.156E+02 0.770E+00   0.216E+00 0.110E+00 0.471E+00   0.204E-03 0.717E-03 0.168E-03
   -.294E+02 0.277E+02 0.321E+02   0.297E+02 -.296E+02 -.342E+02   -.698E-01 0.165E+01 0.178E+01   0.175E-03 -.762E-04 0.316E-03
   0.476E+01 0.429E+01 0.139E+02   -.381E+01 -.356E+01 -.130E+02   -.130E+01 -.102E+01 -.103E+01   -.120E-04 0.382E-03 0.452E-04
   -.169E+02 0.171E+01 -.978E+01   0.167E+02 -.269E+01 0.977E+01   0.317E+00 0.979E+00 0.221E+00   0.331E-03 -.326E-03 -.119E-04
   0.427E+01 0.180E+02 0.235E+01   -.387E+01 -.181E+02 -.473E+01   -.508E+00 0.670E-01 0.217E+01   0.104E-03 -.171E-03 0.288E-03
   -.472E+01 -.231E+01 -.340E+01   0.555E+01 0.266E+01 0.358E+01   -.808E+00 -.468E+00 0.512E-02   -.605E-04 0.182E-03 0.156E-03
   -.116E+02 0.202E+02 -.561E+01   0.123E+02 -.220E+02 0.616E+01   -.787E+00 0.135E+01 -.405E+00   0.190E-03 0.260E-03 0.949E-04
 -----------------------------------------------------------------------------------------------
   0.154E-01 0.286E+01 0.420E+01   -.183E-12 0.284E-13 -.648E-12   0.580E+00 -.285E+01 -.268E+01   0.635E-02 -.209E-02 -.583E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39893      0.02256     -0.05643         0.072472      0.109526      0.147553
      8.06728      2.72768     -0.07471         0.022281     -0.208512      0.039096
      8.09027      0.02291      2.59287        -0.217044      0.084221      0.022399
      0.04907      0.05262     10.63822        -0.430372      0.181544      0.218824
      2.70292      2.73397     -0.00129         0.142977     -0.083337      0.179567
      5.36029      5.37907      0.03966         0.150086     -0.120291      0.024303
      8.07753      8.08311     10.69167        -0.196647      0.390311     -0.127525
      2.69600     10.70861      2.63965         0.363660      0.869016      0.322356
      5.44140      2.58715      2.57643        -0.259514      0.164587      0.561816
      8.09072      5.38889      2.66109        -0.762050     -0.259937      0.019930
      5.39491     10.70862      5.31819        -0.229287      0.612120      0.095407
      8.02868      2.68776      5.28340        -0.414160      0.033835      0.362803
      8.07107      0.04459      7.95223        -0.177991      0.116539      0.024039
      0.02698      5.42222      0.04837        -0.050885     -0.510689     -0.228419
      2.73033      8.05606      0.07523         0.198053      0.087650     -0.164475
      0.05390      2.70007      2.62608         0.063771      0.013504      0.410893
      2.55495      5.48653      2.85356         0.677600     -0.535597     -0.400637
      5.40056      8.02815      2.66975         0.066486      0.236478      0.429155
     -0.02066      0.04110      5.30082         0.038866      0.457007      0.065253
      2.59857      2.61422      5.43263         0.440956      0.338854     -0.329261
      5.43377      5.48926      5.47773         0.001244     -0.677374     -0.103869
      8.07947      8.07821      5.31170        -0.662875      0.199627      0.318759
      2.70126      0.05655      8.08781         0.416646      0.225584     -0.462259
      5.36155      2.71954      8.00280        -0.055823     -0.169083     -0.439366
      8.02166      5.40220      8.09470         0.088703     -0.203067     -0.520345
     -0.02312      8.11207      2.64396        -0.009805      0.243225      0.493776
     -0.10383      5.43229      5.43089         0.620473     -0.646143      0.060365
      2.64165      8.16066      5.44493         0.581643     -0.294873     -0.119789
     -0.01622      2.75573      8.02650        -0.066776      0.012534     -0.188205
      2.64103      5.42951      8.09518         0.331419     -0.417072     -0.320590
      5.38964      8.10450      8.09194        -0.044859     -0.022432     -0.380848
      0.03311      8.09567      8.07178        -0.508491      0.227051     -0.011522
      9.33117      4.08888      4.10640         0.019925      0.075192     -0.408254
      1.18661      6.83103      4.22488         0.657175      0.099874     -0.310827
      1.26866      4.11739      6.74136        -0.007205      0.148215      0.373754
      6.73984      6.60327      3.99527         0.328430      0.316714     -0.205185
      9.37276      9.46901      3.95613         0.243311     -0.316285      0.027899
      1.37638      1.34680      3.95425        -0.323144     -0.307289     -0.155229
      6.67899      4.05565      6.66489         0.334194     -0.135915      0.318962
      9.35758      6.76118      6.71541         0.244790      0.048475     -0.155373
      1.31630      9.52171      6.74042         0.258342     -0.608890     -0.355693
      9.35921      4.02390      9.43454         0.071732      0.329995      0.045046
      1.35914      6.76556      9.50499        -0.018275      0.071348     -0.144243
      1.43144      4.04150      1.38638        -0.300365     -0.167736     -0.481472
      4.04409      9.46709      3.95311        -0.382848     -0.188373      0.353336
      6.74997      1.20300      3.98000         0.350001      0.150010     -0.057108
      4.04363      6.71547      6.93661        -0.386607      0.345402     -0.253356
      6.70580      9.40475      6.64676         0.148588      0.001297      0.096970
      9.39004      1.41398      6.56728        -0.055288     -0.156145      0.031065
      3.97754      4.06097      9.28671         0.043197      0.056483      0.251526
      6.70211      6.77860      9.36930         0.164110     -0.172222      0.280816
      9.45350      9.40613      9.32345         0.011301     -0.134461      0.034216
      1.38214      1.44137      9.31869         0.029058     -0.262463      0.277925
      6.85825      4.10603      1.23199        -0.128978      0.030588      0.169921
      9.41261      6.82288      1.26611        -0.364536     -0.381041      0.404849
      1.39528      9.36813      1.30984        -0.069855      0.246594      0.127222
      4.01752      1.35334      6.75472         0.030293     -0.155759      0.244122
      4.09221      9.43233      9.37652        -0.249963     -0.066879      0.147583
      6.74072      1.40911      9.30326        -0.016931     -0.065759      0.151915
      4.00694      6.69344      1.55010         0.332280      0.353608     -0.925747
      6.76751      9.44867      1.27858        -0.006463     -0.187720      0.000611
      9.38474      1.40580      1.17432         0.141962     -0.005941      0.334966
      3.99855      1.29320      1.36178        -0.178529     -0.347011     -0.488090
      6.70323      1.40281      1.27276         0.368334     -0.441017     -0.327442
      9.50313      4.06996      1.39584        -0.190615      0.323352     -0.058065
      9.42514      1.38222      3.88304        -0.050594      0.160257      0.112960
      1.31807      1.34090      1.25600         0.187779      0.061633      0.147777
      4.18021      3.91609      1.31950        -0.568395      0.770770     -0.067378
      6.71506      6.76225      1.30241         0.061745     -0.103059      0.065539
      9.42735      9.50956      1.25006         0.200631     -0.528926      0.195787
      4.06563      1.46373      4.07483        -0.099128      0.068776     -0.267869
      6.57461      3.88028      3.93107         0.268766      0.883923      0.530395
      9.32718      6.77473      3.98467         0.352077     -0.125795     -0.135549
      6.70045      1.34034      6.64785         0.068307      0.244405     -0.059738
      9.31611      4.06114      6.79301         0.126995      0.196114     -0.383307
      9.43468      1.34460      9.22730        -0.030978      0.002104      0.356500
      1.25283      6.73577      1.49617         0.318054      0.165468     -0.614769
      4.12557      9.37343      1.29439        -0.446898     -0.131666      0.038437
      1.32641      3.98528      4.12320        -0.146823      0.357793     -0.246330
      4.16330      6.83219      4.31599        -1.360700     -0.093116     -0.829428
      6.73016      9.29561      3.97082        -0.022116      0.111292     -0.008909
      1.32082      1.41474      6.66542        -0.265268     -0.382749      0.319008
      3.98392      4.04364      6.46382         0.049538      0.225284      0.304163
      6.71400      6.75894      6.70032         0.199742      0.108302      0.205009
      9.37884      9.46499      6.63362         0.240654     -0.300427      0.019740
      4.06837      1.38858      9.42250        -0.132648      0.001712      0.008775
      6.64778      4.07509      9.32575         0.065934      0.135333      0.233820
      9.39798      6.68939      9.35876         0.147653      0.267353      0.214307
      1.33123      9.46644      3.99798         0.179022     -0.432766      0.233950
      1.31483      6.80734      6.81972         0.246562      0.083034     -0.074243
      4.05590      9.44668      6.71582        -0.555249     -0.456470     -0.299044
      1.29567      4.08670      9.40798         0.171170      0.147437      0.247915
      4.04729      6.73970      9.54998        -0.182010      0.015281      0.109828
      6.77556      9.46649      9.32417        -0.091639     -0.191393      0.197882
      1.43086      9.45775      9.38880        -0.220360     -0.210948      0.098965
 -----------------------------------------------------------------------------------
    total drift:                               -0.051068      0.042891     -0.019025


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1019.26534881 eV

  energy  without entropy=    -1019.26534881  energy(sigma->0) =    -1019.26534881

 d Force = 0.8093896E+00[ 0.260E+00, 0.136E+01]  d Energy = 0.2198536E+00 0.590E+00
 d Force = 0.4561947E+02[ 0.347E+02, 0.565E+02]  d Ewald  = 0.4562575E+02-0.628E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9741: real time      3.9766


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0267: real time      0.0798
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64593.81 KBytes
  max/ min on nodes  :       4797.25       3688.06

    ORTHCH:  cpu time      0.2171: real time      0.2178
     LOOP+:  cpu time   1317.2956: real time   1318.6787


--------------------------------------- Ionic step       25  -------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2970: real time      0.2970
    SETDIJ:  cpu time      3.6986: real time      3.7006
     EDDAV:  cpu time     25.8669: real time     25.8841
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.9431: real time     29.9624

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.2746705E+00  (-0.1513246E+01)
 number of electron     762.0000010 magnetization       0.0000000
 augmentation part      -16.4709472 magnetization      -0.1655966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.79767776
  -exchange      EXHF   =      2069.47084664
  -V(xc)+E(xc)   XCENC  =      1528.66445779
  PAW double counting   =     61215.52354020   -60606.35652926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.80073097
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.99065409 eV

  energy without entropy =    -1018.99065409  energy(sigma->0) =    -1018.99065409
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2965
    SETDIJ:  cpu time      3.6971: real time      3.6984
     EDDAV:  cpu time     27.3992: real time     27.4224
       DOS:  cpu time      0.0086: real time      0.0088
    CHARGE:  cpu time      0.0842: real time      0.0851
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     31.4739: real time     31.5146

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.2780116E+00  (-0.1520743E+00)
 number of electron     762.0000014 magnetization      -0.0000000
 augmentation part      -16.4675254 magnetization      -0.1686781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.57193391
  -exchange      EXHF   =      2069.46970316
  -V(xc)+E(xc)   XCENC  =      1528.65095531
  PAW double counting   =     61217.18409509   -60607.99472857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.31219608
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.26866572 eV

  energy without entropy =    -1019.26866572  energy(sigma->0) =    -1019.26866572
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2916: real time      0.3059
    SETDIJ:  cpu time      3.7324: real time      3.7345
     EDDAV:  cpu time     27.7454: real time     27.7658
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8482: real time     31.8847

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.2828249E-01  (-0.1636068E-01)
 number of electron     762.0000016 magnetization      -0.0000000
 augmentation part      -16.4634732 magnetization      -0.1729440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.58066841
  -exchange      EXHF   =      2069.51812317
  -V(xc)+E(xc)   XCENC  =      1528.66171252
  PAW double counting   =     61215.09225834   -60605.89412331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.39968980
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29694822 eV

  energy without entropy =    -1019.29694822  energy(sigma->0) =    -1019.29694822
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2954
    SETDIJ:  cpu time      3.6965: real time      3.6983
     EDDAV:  cpu time     28.1371: real time     28.1565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1935: real time     32.2299

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.1126919E-02  (-0.3714943E-02)
 number of electron     762.0000018 magnetization      -0.0000000
 augmentation part      -16.4648045 magnetization      -0.1750135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.46080755
  -exchange      EXHF   =      2069.47588340
  -V(xc)+E(xc)   XCENC  =      1528.65870623
  PAW double counting   =     61212.82582392   -60603.63360939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.46725719
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29582130 eV

  energy without entropy =    -1019.29582130  energy(sigma->0) =    -1019.29582130
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2965
    SETDIJ:  cpu time      3.6995: real time      3.7015
     EDDAV:  cpu time     27.6357: real time     27.6558
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6955: real time     31.7340

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.6993288E-03  (-0.1762959E-02)
 number of electron     762.0000019 magnetization      -0.0000000
 augmentation part      -16.4661767 magnetization      -0.1749350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.37661711
  -exchange      EXHF   =      2069.48549230
  -V(xc)+E(xc)   XCENC  =      1528.65823931
  PAW double counting   =     61211.25083239   -60602.06062430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.55928249
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29652063 eV

  energy without entropy =    -1019.29652063  energy(sigma->0) =    -1019.29652063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.7017: real time      3.7035
     EDDAV:  cpu time     28.0617: real time     28.0794
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1376: real time     32.1571

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.3949718E-03  (-0.6520457E-03)
 number of electron     762.0000019 magnetization      -0.0000000
 augmentation part      -16.4657719 magnetization      -0.1744936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.33630691
  -exchange      EXHF   =      2069.49293240
  -V(xc)+E(xc)   XCENC  =      1528.65849444
  PAW double counting   =     61210.24197740   -60601.04954830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.60990391
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29691560 eV

  energy without entropy =    -1019.29691560  energy(sigma->0) =    -1019.29691560
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2964
    SETDIJ:  cpu time      3.7049: real time      3.7066
     EDDAV:  cpu time     27.8557: real time     27.8736
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.9213: real time     31.9569

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.2492724E-03  (-0.2986581E-03)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4651942 magnetization      -0.1742668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30243238
  -exchange      EXHF   =      2069.48542310
  -V(xc)+E(xc)   XCENC  =      1528.65677279
  PAW double counting   =     61209.62785061   -60600.43527814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63494013
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29716487 eV

  energy without entropy =    -1019.29716487  energy(sigma->0) =    -1019.29716487
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2953
    SETDIJ:  cpu time      3.7011: real time      3.7028
     EDDAV:  cpu time     28.0856: real time     28.1048
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1444: real time     32.1825

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) :-0.1234636E-03  (-0.1421986E-03)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4650524 magnetization      -0.1741181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30988928
  -exchange      EXHF   =      2069.48875065
  -V(xc)+E(xc)   XCENC  =      1528.65710105
  PAW double counting   =     61209.23443215   -60600.04258214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63054004
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29728833 eV

  energy without entropy =    -1019.29728833  energy(sigma->0) =    -1019.29728833
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2956
    SETDIJ:  cpu time      3.7060: real time      3.7077
     EDDAV:  cpu time     28.0485: real time     28.0698
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1130: real time     32.1531

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.7627611E-04  (-0.7615748E-04)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4654087 magnetization      -0.1742513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.31495993
  -exchange      EXHF   =      2069.48765870
  -V(xc)+E(xc)   XCENC  =      1528.65711961
  PAW double counting   =     61208.99640196   -60599.80537031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.62365393
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29736461 eV

  energy without entropy =    -1019.29736461  energy(sigma->0) =    -1019.29736461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2949
    SETDIJ:  cpu time      3.7015: real time      3.7030
     EDDAV:  cpu time     28.0721: real time     28.0920
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0791: real time      0.0791
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1327: real time     32.1711

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.5285975E-04  (-0.4238254E-04)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4653710 magnetization      -0.1742708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.31808067
  -exchange      EXHF   =      2069.48887479
  -V(xc)+E(xc)   XCENC  =      1528.65734547
  PAW double counting   =     61208.82265893   -60599.63162618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.62202909
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29741747 eV

  energy without entropy =    -1019.29741747  energy(sigma->0) =    -1019.29741747
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2973
    SETDIJ:  cpu time      3.7002: real time      3.7015
     EDDAV:  cpu time     27.8728: real time     27.8914
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.9490: real time     31.9701

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.3886742E-04  (-0.2925473E-04)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4654807 magnetization      -0.1744051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.31538350
  -exchange      EXHF   =      2069.48768662
  -V(xc)+E(xc)   XCENC  =      1528.65715305
  PAW double counting   =     61208.72179760   -60599.53081928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.62333012
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29745634 eV

  energy without entropy =    -1019.29745634  energy(sigma->0) =    -1019.29745634
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2957
    SETDIJ:  cpu time      3.7451: real time      3.7465
     EDDAV:  cpu time     27.7536: real time     27.7738
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8608: real time     31.8963

 eigenvalue-minimisations  :  3376
 total energy-change (2. order) :-0.3250075E-04  (-0.2257533E-04)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4654710 magnetization      -0.1745026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.31522852
  -exchange      EXHF   =      2069.48841936
  -V(xc)+E(xc)   XCENC  =      1528.65718037
  PAW double counting   =     61208.65560557   -60599.46454542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.62435948
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29748884 eV

  energy without entropy =    -1019.29748884  energy(sigma->0) =    -1019.29748884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2950
    SETDIJ:  cpu time      3.6989: real time      3.7002
     EDDAV:  cpu time     27.7064: real time     27.7252
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7789: real time     31.7995

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.2948466E-04  (-0.1754473E-04)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655065 magnetization      -0.1746230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.31394106
  -exchange      EXHF   =      2069.48810727
  -V(xc)+E(xc)   XCENC  =      1528.65709735
  PAW double counting   =     61208.60776892   -60599.41664889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.62534119
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29751832 eV

  energy without entropy =    -1019.29751832  energy(sigma->0) =    -1019.29751832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2960
    SETDIJ:  cpu time      3.7034: real time      3.7053
     EDDAV:  cpu time     26.7403: real time     26.7596
       DOS:  cpu time      0.0016: real time      0.0018
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8050: real time     30.8415

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.2661340E-04  (-0.1455271E-04)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655239 magnetization      -0.1747030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.31277955
  -exchange      EXHF   =      2069.48827052
  -V(xc)+E(xc)   XCENC  =      1528.65705839
  PAW double counting   =     61208.58051258   -60599.38936626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.62667990
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29754494 eV

  energy without entropy =    -1019.29754494  energy(sigma->0) =    -1019.29754494
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2949
    SETDIJ:  cpu time      3.7010: real time      3.7028
     EDDAV:  cpu time     26.2594: real time     26.2786
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0936: real time      0.0936
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     30.3349: real time     30.3725

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.2443672E-04  (-0.1332345E-04)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655467 magnetization      -0.1748086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.31138534
  -exchange      EXHF   =      2069.48818991
  -V(xc)+E(xc)   XCENC  =      1528.65698995
  PAW double counting   =     61208.55867069   -60599.36743232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.62804153
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29756937 eV

  energy without entropy =    -1019.29756937  energy(sigma->0) =    -1019.29756937
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2956
    SETDIJ:  cpu time      3.7031: real time      3.7044
     EDDAV:  cpu time     26.3595: real time     26.3779
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0802: real time      0.0802
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.4267: real time     30.4601

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.2338132E-04  (-0.1250523E-04)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655753 magnetization      -0.1748728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.31010307
  -exchange      EXHF   =      2069.48824149
  -V(xc)+E(xc)   XCENC  =      1528.65695201
  PAW double counting   =     61208.54330758   -60599.35197961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.62945042
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29759275 eV

  energy without entropy =    -1019.29759275  energy(sigma->0) =    -1019.29759275
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2945
    SETDIJ:  cpu time      3.7711: real time      3.7729
     EDDAV:  cpu time     25.7548: real time     25.7722
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.8865: real time     29.9191

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2240211E-04  (-0.1157670E-04)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655720 magnetization      -0.1749419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30906964
  -exchange      EXHF   =      2069.48828890
  -V(xc)+E(xc)   XCENC  =      1528.65690846
  PAW double counting   =     61208.53157893   -60599.34012277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63063833
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29761516 eV

  energy without entropy =    -1019.29761516  energy(sigma->0) =    -1019.29761516
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.6943: real time      3.6961
     EDDAV:  cpu time     25.6618: real time     25.6792
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.7320: real time     29.7513

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2156124E-04  (-0.1103157E-04)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655846 magnetization      -0.1749964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30811564
  -exchange      EXHF   =      2069.48826710
  -V(xc)+E(xc)   XCENC  =      1528.65687228
  PAW double counting   =     61208.52175130   -60599.33024080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63161023
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29763672 eV

  energy without entropy =    -1019.29763672  energy(sigma->0) =    -1019.29763672
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2960
    SETDIJ:  cpu time      3.6955: real time      3.6970
     EDDAV:  cpu time     25.8187: real time     25.8385
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.8755: real time     29.9116

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2080261E-04  (-0.1069122E-04)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655991 magnetization      -0.1750478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30726430
  -exchange      EXHF   =      2069.48828808
  -V(xc)+E(xc)   XCENC  =      1528.65683663
  PAW double counting   =     61208.51438311   -60599.32279387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63254645
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29765752 eV

  energy without entropy =    -1019.29765752  energy(sigma->0) =    -1019.29765752
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2950
    SETDIJ:  cpu time      3.7481: real time      3.7497
     EDDAV:  cpu time     25.7430: real time     25.7619
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.8487: real time     29.8862

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2021952E-04  (-0.1032370E-04)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656080 magnetization      -0.1750962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30659366
  -exchange      EXHF   =      2069.48831120
  -V(xc)+E(xc)   XCENC  =      1528.65681114
  PAW double counting   =     61208.50817891   -60599.31651242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63331218
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29767774 eV

  energy without entropy =    -1019.29767774  energy(sigma->0) =    -1019.29767774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2965
    SETDIJ:  cpu time      3.7021: real time      3.7036
     EDDAV:  cpu time     25.6229: real time     25.6408
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.6844: real time     29.7202

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1963014E-04  (-0.9975302E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656094 magnetization      -0.1751389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30603379
  -exchange      EXHF   =      2069.48833092
  -V(xc)+E(xc)   XCENC  =      1528.65679058
  PAW double counting   =     61208.50370488   -60599.31196465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63396459
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29769737 eV

  energy without entropy =    -1019.29769737  energy(sigma->0) =    -1019.29769737
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2951
    SETDIJ:  cpu time      3.7028: real time      3.7046
     EDDAV:  cpu time     25.5200: real time     25.5366
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.5819: real time     29.6164

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1909147E-04  (-0.9676976E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656082 magnetization      -0.1751780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30560035
  -exchange      EXHF   =      2069.48834519
  -V(xc)+E(xc)   XCENC  =      1528.65677124
  PAW double counting   =     61208.49995423   -60599.30816377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63446229
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29771646 eV

  energy without entropy =    -1019.29771646  energy(sigma->0) =    -1019.29771646
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2972: real time      0.2973
    SETDIJ:  cpu time      3.6987: real time      3.7004
     EDDAV:  cpu time     25.4942: real time     25.5101
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.5703: real time     29.5880

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1858532E-04  (-0.9431333E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656117 magnetization      -0.1752161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30525961
  -exchange      EXHF   =      2069.48834775
  -V(xc)+E(xc)   XCENC  =      1528.65675588
  PAW double counting   =     61208.49704520   -60599.30522506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63483848
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29773505 eV

  energy without entropy =    -1019.29773505  energy(sigma->0) =    -1019.29773505
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2942
    SETDIJ:  cpu time      3.6966: real time      3.6985
     EDDAV:  cpu time     25.5528: real time     25.5707
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.6084: real time     29.6441

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1812445E-04  (-0.9202660E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656161 magnetization      -0.1752515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30501957
  -exchange      EXHF   =      2069.48836416
  -V(xc)+E(xc)   XCENC  =      1528.65674254
  PAW double counting   =     61208.49487745   -60599.30302098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63513606
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29775317 eV

  energy without entropy =    -1019.29775317  energy(sigma->0) =    -1019.29775317
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.2939
    SETDIJ:  cpu time      3.7025: real time      3.7043
     EDDAV:  cpu time     25.5304: real time     25.5468
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.6069: real time     29.6252

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1767145E-04  (-0.8954383E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656163 magnetization      -0.1752844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30478195
  -exchange      EXHF   =      2069.48836642
  -V(xc)+E(xc)   XCENC  =      1528.65673101
  PAW double counting   =     61208.49322627   -60599.30133473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63541713
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29777084 eV

  energy without entropy =    -1019.29777084  energy(sigma->0) =    -1019.29777084
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2919: real time      0.2951
    SETDIJ:  cpu time      3.7039: real time      3.7052
     EDDAV:  cpu time     25.5172: real time     25.5345
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0883: real time      0.0883
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.6039: real time     29.6257

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1724667E-04  (-0.8738837E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656132 magnetization      -0.1753128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30463480
  -exchange      EXHF   =      2069.48837982
  -V(xc)+E(xc)   XCENC  =      1528.65672084
  PAW double counting   =     61208.49180808   -60599.29988896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63561234
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29778809 eV

  energy without entropy =    -1019.29778809  energy(sigma->0) =    -1019.29778809
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2966
    SETDIJ:  cpu time      3.7029: real time      3.7046
     EDDAV:  cpu time     25.4150: real time     25.4316
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.4780: real time     29.5130

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.1682060E-04  (-0.8517819E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656143 magnetization      -0.1753437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30456520
  -exchange      EXHF   =      2069.48838382
  -V(xc)+E(xc)   XCENC  =      1528.65671396
  PAW double counting   =     61208.49048741   -60599.29855426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63570993
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29780491 eV

  energy without entropy =    -1019.29780491  energy(sigma->0) =    -1019.29780491
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2960
    SETDIJ:  cpu time      3.7077: real time      3.7094
     EDDAV:  cpu time     25.5000: real time     25.5162
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.5669: real time     29.6009

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.1642575E-04  (-0.8320751E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656123 magnetization      -0.1753715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30454654
  -exchange      EXHF   =      2069.48839634
  -V(xc)+E(xc)   XCENC  =      1528.65670791
  PAW double counting   =     61208.48965863   -60599.29770617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63577079
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29782133 eV

  energy without entropy =    -1019.29782133  energy(sigma->0) =    -1019.29782133
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2958
    SETDIJ:  cpu time      3.7043: real time      3.7057
     EDDAV:  cpu time     25.4287: real time     25.4474
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.5070: real time     29.5279

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1602676E-04  (-0.8122335E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656126 magnetization      -0.1754006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30454011
  -exchange      EXHF   =      2069.48840036
  -V(xc)+E(xc)   XCENC  =      1528.65670355
  PAW double counting   =     61208.48875345   -60599.29678852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63580538
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29783736 eV

  energy without entropy =    -1019.29783736  energy(sigma->0) =    -1019.29783736
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2955
    SETDIJ:  cpu time      3.7065: real time      3.7084
     EDDAV:  cpu time     25.3362: real time     25.3529
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.4187: real time     29.4373

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1565405E-04  (-0.7925004E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656087 magnetization      -0.1754257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30457993
  -exchange      EXHF   =      2069.48841173
  -V(xc)+E(xc)   XCENC  =      1528.65670027
  PAW double counting   =     61208.48808432   -60599.29610465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63580403
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29785302 eV

  energy without entropy =    -1019.29785302  energy(sigma->0) =    -1019.29785302
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2823: real time      0.2973
    SETDIJ:  cpu time      3.7051: real time      3.7072
     EDDAV:  cpu time     25.4350: real time     25.4520
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.5029: real time     29.5371

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1528207E-04  (-0.7740545E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656066 magnetization      -0.1754518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30463732
  -exchange      EXHF   =      2069.48841329
  -V(xc)+E(xc)   XCENC  =      1528.65669732
  PAW double counting   =     61208.48734684   -60599.29536201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63576570
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29786830 eV

  energy without entropy =    -1019.29786830  energy(sigma->0) =    -1019.29786830
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.7028: real time      3.7047
     EDDAV:  cpu time     25.3158: real time     25.3325
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.3951: real time     29.4137

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1492465E-04  (-0.7557496E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656034 magnetization      -0.1754751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30471500
  -exchange      EXHF   =      2069.48841822
  -V(xc)+E(xc)   XCENC  =      1528.65669365
  PAW double counting   =     61208.48695213   -60599.29496115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63571034
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29788322 eV

  energy without entropy =    -1019.29788322  energy(sigma->0) =    -1019.29788322
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2944
    SETDIJ:  cpu time      3.7063: real time      3.7082
     EDDAV:  cpu time     25.5041: real time     25.5207
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.5673: real time     29.6026

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1457754E-04  (-0.7389111E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4656007 magnetization      -0.1755009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30481889
  -exchange      EXHF   =      2069.48842253
  -V(xc)+E(xc)   XCENC  =      1528.65669138
  PAW double counting   =     61208.48644602   -60599.29445285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63562526
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29789780 eV

  energy without entropy =    -1019.29789780  energy(sigma->0) =    -1019.29789780
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2829: real time      0.2968
    SETDIJ:  cpu time      3.7010: real time      3.7027
     EDDAV:  cpu time     25.4326: real time     25.4482
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.4957: real time     29.5268

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1424454E-04  (-0.7218865E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655974 magnetization      -0.1755244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30492054
  -exchange      EXHF   =      2069.48842988
  -V(xc)+E(xc)   XCENC  =      1528.65668987
  PAW double counting   =     61208.48621894   -60599.29422205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63554743
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29791204 eV

  energy without entropy =    -1019.29791204  energy(sigma->0) =    -1019.29791204
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2960
    SETDIJ:  cpu time      3.7077: real time      3.7089
     EDDAV:  cpu time     25.2748: real time     25.2918
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.3578: real time     29.3766

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1391302E-04  (-0.7043044E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655944 magnetization      -0.1755478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30502185
  -exchange      EXHF   =      2069.48843104
  -V(xc)+E(xc)   XCENC  =      1528.65668895
  PAW double counting   =     61208.48592745   -60599.29393254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63545829
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29792596 eV

  energy without entropy =    -1019.29792596  energy(sigma->0) =    -1019.29792596
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2950
    SETDIJ:  cpu time      3.7020: real time      3.7038
     EDDAV:  cpu time     25.3963: real time     25.4135
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.4578: real time     29.4927

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1359001E-04  (-0.6883904E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655912 magnetization      -0.1755694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30514428
  -exchange      EXHF   =      2069.48843461
  -V(xc)+E(xc)   XCENC  =      1528.65668712
  PAW double counting   =     61208.48572305   -60599.29372818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63535114
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29793955 eV

  energy without entropy =    -1019.29793955  energy(sigma->0) =    -1019.29793955
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  37)  ---------------------------------------


    POTLOK:  cpu time      0.3338: real time      0.3339
    SETDIJ:  cpu time      3.7031: real time      3.7050
     EDDAV:  cpu time     25.3696: real time     25.3875
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.4866: real time     29.5066

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1327078E-04  (-0.6719955E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655872 magnetization      -0.1755930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30528898
  -exchange      EXHF   =      2069.48844211
  -V(xc)+E(xc)   XCENC  =      1528.65668673
  PAW double counting   =     61208.48547293   -60599.29348015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63522475
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29795282 eV

  energy without entropy =    -1019.29795282  energy(sigma->0) =    -1019.29795282
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2947
    SETDIJ:  cpu time      3.7016: real time      3.7034
     EDDAV:  cpu time     25.3497: real time     25.3673
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.4105: real time     29.4458

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1296944E-04  (-0.6572240E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655832 magnetization      -0.1756148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30544203
  -exchange      EXHF   =      2069.48844521
  -V(xc)+E(xc)   XCENC  =      1528.65668687
  PAW double counting   =     61208.48523641   -60599.29324712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63508441
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29796579 eV

  energy without entropy =    -1019.29796579  energy(sigma->0) =    -1019.29796579
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2965
    SETDIJ:  cpu time      3.7497: real time      3.7515
     EDDAV:  cpu time     25.2785: real time     25.2948
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.3898: real time     29.4238

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1267207E-04  (-0.6423586E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655795 magnetization      -0.1756365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30560000
  -exchange      EXHF   =      2069.48844946
  -V(xc)+E(xc)   XCENC  =      1528.65668720
  PAW double counting   =     61208.48504874   -60599.29306395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63493918
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29797846 eV

  energy without entropy =    -1019.29797846  energy(sigma->0) =    -1019.29797846
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2932: real time      0.2952
    SETDIJ:  cpu time      3.7030: real time      3.7046
     EDDAV:  cpu time     25.2868: real time     25.3037
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.2842: real time     29.3047

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.1238037E-04  (-0.6270753E-05)
 number of electron     762.0000020 magnetization      -0.0000000
 augmentation part      -16.4655795 magnetization      -0.1756365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55018.80751872
  -Hartree energ DENC   =    -10800.30577100
  -exchange      EXHF   =      2069.48845399
  -V(xc)+E(xc)   XCENC  =      1528.65668717
  PAW double counting   =     61208.48492994   -60599.29295088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.63477934
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.29799084 eV

  energy without entropy =    -1019.29799084  energy(sigma->0) =    -1019.29799084
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6356       2 -73.5324       3 -73.5621       4 -73.6757       5 -73.7267
       6 -73.7645       7 -73.7634       8 -73.6183       9 -72.4638      10 -73.7329
      11 -73.4908      12 -73.6329      13 -73.5802      14 -73.7757      15 -73.7835
      16 -73.6360      17 -69.9255      18 -73.5724      19 -73.6262      20 -72.7273
      21 -72.6400      22 -73.6036      23 -73.5923      24 -73.6103      25 -73.6162
      26 -73.7717      27 -73.7199      28 -73.9713      29 -73.4811      30 -73.6769
      31 -73.5726      32 -73.7579      33 -61.3335      34 -61.3973      35 -61.0851
      36 -61.1595      37 -61.3932      38 -61.1256      39 -61.1150      40 -61.3758
      41 -61.4106      42 -61.2842      43 -61.5171      44 -61.1888      45 -61.2284
      46 -61.1595      47 -61.1757      48 -61.1347      49 -61.1790      50 -61.3086
      51 -61.3928      52 -61.3675      53 -61.3241      54 -61.1929      55 -61.5756
      56 -61.4817      57 -61.0611      58 -61.3171      59 -61.1232      60 -61.2485
      61 -61.2230      62 -61.1360      63 -61.1618      64 -61.4102      65 -61.3628
      66 -61.2560      67 -61.3087      68 -61.1146      69 -61.3209      70 -61.3538
      71 -60.8376      72 -61.0043      73 -61.5041      74 -61.1433      75 -61.1685
      76 -61.2182      77 -61.6492      78 -61.3030      79 -60.9847      80 -61.1427
      81 -61.1741      82 -61.2562      83 -60.9623      84 -61.2910      85 -61.2545
      86 -61.2820      87 -61.2844      88 -61.3573      89 -61.3911      90 -61.5373
      91 -61.2596      92 -61.2624      93 -61.3405      94 -61.3227      95 -61.3964



 E-fermi :   7.7168     XC(G=0):  -9.3682     alpha+bet :-16.8580

 Fermi energy:         8.1906674799

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.6033      1.00000
      2     -30.5367      1.00000
      3     -30.4474      1.00000
      4     -30.4388      1.00000
      5     -30.4166      1.00000
      6     -30.4100      1.00000
      7     -30.3944      1.00000
      8     -30.3834      1.00000
      9     -30.3592      1.00000
     10     -30.3403      1.00000
     11     -30.3213      1.00000
     12     -30.3089      1.00000
     13     -30.2932      1.00000
     14     -30.2901      1.00000
     15     -30.2682      1.00000
     16     -30.2639      1.00000
     17     -30.2538      1.00000
     18     -30.2442      1.00000
     19     -30.2391      1.00000
     20     -30.2248      1.00000
     21     -30.2244      1.00000
     22     -30.2156      1.00000
     23     -30.1845      1.00000
     24     -30.1813      1.00000
     25     -30.1745      1.00000
     26     -30.1482      1.00000
     27     -30.1107      1.00000
     28     -30.1012      1.00000
     29     -29.7508      1.00000
     30     -29.7259      1.00000
     31     -29.6301      1.00000
     32     -28.0965      1.00000
     33     -16.1534      1.00000
     34     -16.1025      1.00000
     35     -16.0931      1.00000
     36     -15.8494      1.00000
     37     -15.7544      1.00000
     38     -15.7489      1.00000
     39     -15.7339      1.00000
     40     -15.5203      1.00000
     41     -15.4316      1.00000
     42     -15.4000      1.00000
     43     -15.3722      1.00000
     44     -15.3551      1.00000
     45     -15.3367      1.00000
     46     -15.3159      1.00000
     47     -15.3069      1.00000
     48     -15.2864      1.00000
     49     -15.2671      1.00000
     50     -15.2490      1.00000
     51     -15.2342      1.00000
     52     -15.2243      1.00000
     53     -15.2135      1.00000
     54     -15.2009      1.00000
     55     -15.1892      1.00000
     56     -15.1783      1.00000
     57     -15.1467      1.00000
     58     -15.1426      1.00000
     59     -15.1188      1.00000
     60     -15.1056      1.00000
     61     -15.0958      1.00000
     62     -15.0874      1.00000
     63     -15.0536      1.00000
     64     -15.0235      1.00000
     65     -14.9318      1.00000
     66     -14.8973      1.00000
     67     -14.8634      1.00000
     68     -14.8505      1.00000
     69     -14.6180      1.00000
     70     -14.5002      1.00000
     71     -14.4819      1.00000
     72     -14.4471      1.00000
     73     -14.4250      1.00000
     74     -14.3995      1.00000
     75     -14.3540      1.00000
     76     -14.3423      1.00000
     77     -14.2968      1.00000
     78     -14.2885      1.00000
     79     -14.2603      1.00000
     80     -14.2167      1.00000
     81     -13.9655      1.00000
     82     -13.3025      1.00000
     83     -13.2449      1.00000
     84     -13.2151      1.00000
     85     -13.2048      1.00000
     86     -13.1846      1.00000
     87     -13.1599      1.00000
     88     -13.1531      1.00000
     89     -12.9647      1.00000
     90     -12.9362      1.00000
     91     -12.8844      1.00000
     92     -12.8353      1.00000
     93     -12.8085      1.00000
     94     -12.7857      1.00000
     95     -12.5127      1.00000
     96     -12.1227      1.00000
     97     -12.0921      1.00000
     98     -12.0700      1.00000
     99     -12.0309      1.00000
    100     -12.0160      1.00000
    101     -12.0040      1.00000
    102     -11.9794      1.00000
    103     -11.9467      1.00000
    104     -11.9370      1.00000
    105     -11.9127      1.00000
    106     -11.8792      1.00000
    107     -11.8435      1.00000
    108     -11.7521      1.00000
    109     -11.7346      1.00000
    110     -11.7189      1.00000
    111     -11.7088      1.00000
    112     -11.7055      1.00000
    113     -11.6940      1.00000
    114     -11.6867      1.00000
    115     -11.6755      1.00000
    116     -11.6708      1.00000
    117     -11.6560      1.00000
    118     -11.6409      1.00000
    119     -11.6371      1.00000
    120     -11.6270      1.00000
    121     -11.6097      1.00000
    122     -11.6045      1.00000
    123     -11.5966      1.00000
    124     -11.5883      1.00000
    125     -11.5704      1.00000
    126     -11.5670      1.00000
    127     -11.5618      1.00000
    128     -11.5544      1.00000
    129     -11.5443      1.00000
    130     -11.5227      1.00000
    131     -11.5055      1.00000
    132     -11.4671      1.00000
    133     -11.4479      1.00000
    134     -11.4116      1.00000
    135     -11.3877      1.00000
    136     -11.3510      1.00000
    137     -11.3213      1.00000
    138     -11.2420      1.00000
    139     -11.2060      1.00000
    140     -11.0327      1.00000
    141     -10.9093      1.00000
    142     -10.7845      1.00000
    143     -10.4369      1.00000
    144     -10.0979      1.00000
    145     -10.0735      1.00000
    146     -10.0628      1.00000
    147     -10.0450      1.00000
    148     -10.0358      1.00000
    149      -9.9811      1.00000
    150      -9.9776      1.00000
    151      -9.9543      1.00000
    152      -9.9199      1.00000
    153      -9.8849      1.00000
    154      -9.8486      1.00000
    155      -9.7176      1.00000
    156      -9.6506      1.00000
    157      -9.6307      1.00000
    158      -9.5783      1.00000
    159      -9.5765      1.00000
    160      -9.5553      1.00000
    161      -9.5317      1.00000
    162      -9.5067      1.00000
    163      -9.4980      1.00000
    164      -9.4589      1.00000
    165      -9.4321      1.00000
    166      -9.4057      1.00000
    167      -9.3623      1.00000
    168      -9.3501      1.00000
    169      -9.3157      1.00000
    170      -9.2831      1.00000
    171      -9.2706      1.00000
    172      -9.2518      1.00000
    173      -9.2114      1.00000
    174      -9.1733      1.00000
    175      -9.1525      1.00000
    176      -9.1103      1.00000
    177      -9.1042      1.00000
    178      -9.0689      1.00000
    179      -9.0676      1.00000
    180      -9.0324      1.00000
    181      -9.0078      1.00000
    182      -8.9561      1.00000
    183      -8.8869      1.00000
    184      -8.7935      1.00000
    185      -8.6077      1.00000
    186      -8.4789      1.00000
    187      -8.4182      1.00000
    188      -8.3657      1.00000
    189      -7.7868      1.00000
    190      -7.6955      1.00000
    191      -7.6659      1.00000
    192       0.2333      1.00000
    193       0.2393      1.00000
    194       0.2464      1.00000
    195       0.2576      1.00000
    196       0.2630      1.00000
    197       0.2748      1.00000
    198       1.0925      1.00000
    199       1.1168      1.00000
    200       1.1512      1.00000
    201       1.1706      1.00000
    202       1.1868      1.00000
    203       1.1935      1.00000
    204       1.2070      1.00000
    205       1.2120      1.00000
    206       1.2425      1.00000
    207       1.2510      1.00000
    208       1.2614      1.00000
    209       1.2728      1.00000
    210       1.2775      1.00000
    211       1.2924      1.00000
    212       1.3049      1.00000
    213       1.3176      1.00000
    214       1.3220      1.00000
    215       1.3400      1.00000
    216       1.3427      1.00000
    217       1.3645      1.00000
    218       1.3798      1.00000
    219       1.3948      1.00000
    220       1.4060      1.00000
    221       1.4274      1.00000
    222       1.4405      1.00000
    223       1.4572      1.00000
    224       1.5363      1.00000
    225       1.5407      1.00000
    226       1.5687      1.00000
    227       1.5821      1.00000
    228       1.5974      1.00000
    229       1.6037      1.00000
    230       1.6223      1.00000
    231       1.6344      1.00000
    232       1.6461      1.00000
    233       1.6498      1.00000
    234       1.6610      1.00000
    235       1.6663      1.00000
    236       1.6785      1.00000
    237       1.6832      1.00000
    238       1.7050      1.00000
    239       1.7116      1.00000
    240       1.7263      1.00000
    241       1.7312      1.00000
    242       1.7499      1.00000
    243       1.7721      1.00000
    244       1.7831      1.00000
    245       1.7845      1.00000
    246       1.8180      1.00000
    247       1.8321      1.00000
    248       1.8657      1.00000
    249       1.8805      1.00000
    250       1.9005      1.00000
    251       1.9430      1.00000
    252       1.9607      1.00000
    253       1.9947      1.00000
    254       1.9993      1.00000
    255       2.0153      1.00000
    256       2.0255      1.00000
    257       2.0844      1.00000
    258       2.1012      1.00000
    259       2.1236      1.00000
    260       2.1374      1.00000
    261       2.1827      1.00000
    262       2.1924      1.00000
    263       2.2385      1.00000
    264       2.2467      1.00000
    265       2.2887      1.00000
    266       2.4631      1.00000
    267       2.4859      1.00000
    268       2.4943      1.00000
    269       2.4989      1.00000
    270       2.5143      1.00000
    271       2.5175      1.00000
    272       2.5268      1.00000
    273       2.5297      1.00000
    274       2.5786      1.00000
    275       2.6956      1.00000
    276       2.7364      1.00000
    277       2.7686      1.00000
    278       2.8248      1.00000
    279       2.9084      1.00000
    280       2.9275      1.00000
    281       2.9494      1.00000
    282       2.9649      1.00000
    283       2.9841      1.00000
    284       2.9912      1.00000
    285       3.0204      1.00000
    286       3.0292      1.00000
    287       3.0622      1.00000
    288       3.0793      1.00000
    289       3.0850      1.00000
    290       3.1127      1.00000
    291       3.1159      1.00000
    292       3.1327      1.00000
    293       3.1632      1.00000
    294       3.1770      1.00000
    295       3.1987      1.00000
    296       3.2079      1.00000
    297       3.2187      1.00000
    298       3.2383      1.00000
    299       3.2446      1.00000
    300       3.2493      1.00000
    301       3.2672      1.00000
    302       3.3036      1.00000
    303       3.3100      1.00000
    304       3.3137      1.00000
    305       3.3213      1.00000
    306       3.3278      1.00000
    307       3.3358      1.00000
    308       3.3593      1.00000
    309       3.3674      1.00000
    310       3.3827      1.00000
    311       3.3970      1.00000
    312       3.4047      1.00000
    313       3.4099      1.00000
    314       3.4302      1.00000
    315       3.4489      1.00000
    316       3.4549      1.00000
    317       3.4791      1.00000
    318       3.5011      1.00000
    319       3.5376      1.00000
    320       3.5440      1.00000
    321       3.5586      1.00000
    322       3.5840      1.00000
    323       3.6027      1.00000
    324       3.6171      1.00000
    325       3.6406      1.00000
    326       3.6651      1.00000
    327       3.6717      1.00000
    328       3.6964      1.00000
    329       3.7123      1.00000
    330       3.7394      1.00000
    331       3.7650      1.00000
    332       3.7731      1.00000
    333       3.7861      1.00000
    334       3.7976      1.00000
    335       3.8146      1.00000
    336       3.8433      1.00000
    337       3.8502      1.00000
    338       3.8590      1.00000
    339       3.8609      1.00000
    340       3.8796      1.00000
    341       3.8851      1.00000
    342       3.9066      1.00000
    343       3.9188      1.00000
    344       3.9283      1.00000
    345       3.9489      1.00000
    346       3.9541      1.00000
    347       3.9685      1.00000
    348       3.9765      1.00000
    349       3.9928      1.00000
    350       4.0133      1.00000
    351       4.0229      1.00000
    352       4.0288      1.00000
    353       4.0551      1.00000
    354       4.0999      1.00000
    355       4.1168      1.00000
    356       4.1258      1.00000
    357       4.3264      1.00000
    358       4.3472      1.00000
    359       4.3883      1.00000
    360       4.4016      1.00000
    361       4.4172      1.00000
    362       4.4195      1.00000
    363       4.4294      1.00000
    364       4.4506      1.00000
    365       4.4642      1.00000
    366       4.4835      1.00000
    367       4.4928      1.00000
    368       4.5057      1.00000
    369       4.6197      1.00000
    370       4.6436      1.00000
    371       4.6577      1.00000
    372       4.7107      1.00000
    373       4.7206      1.00000
    374       4.7487      1.00000
    375       4.7663      1.00000
    376       4.7780      1.00000
    377       4.7921      1.00000
    378       4.7960      1.00000
    379       4.7995      1.00000
    380       4.8130      1.00000
    381       7.9654      1.00000
    382       8.4151      0.00000
    383       8.4423      0.00000
    384       8.4561      0.00000
    385       8.4621      0.00000
    386       8.4905      0.00000
    387       8.5162      0.00000
    388       8.5275      0.00000
    389       8.5432      0.00000
    390       8.5615      0.00000
    391       8.5689      0.00000
    392       8.5776      0.00000
    393       8.5883      0.00000
    394       8.5976      0.00000
    395       8.6034      0.00000
    396       8.6125      0.00000
    397       8.6222      0.00000
    398       8.6283      0.00000
    399       8.6315      0.00000
    400       8.6420      0.00000
    401       8.6473      0.00000
    402       8.6530      0.00000
    403       8.6629      0.00000
    404       8.6672      0.00000
    405       8.6837      0.00000
    406       8.6847      0.00000
    407       8.6918      0.00000
    408       8.6957      0.00000
    409       8.6996      0.00000
    410       8.7059      0.00000
    411       8.7113      0.00000
    412       8.7141      0.00000
    413       8.7200      0.00000
    414       8.7256      0.00000
    415       8.7411      0.00000
    416       8.7480      0.00000
    417       8.7552      0.00000
    418       8.7564      0.00000
    419       8.7665      0.00000
    420       8.7687      0.00000
    421       8.7764      0.00000
    422       8.7781      0.00000
    423       8.7803      0.00000
    424       8.7850      0.00000
    425       8.7892      0.00000
    426       8.7923      0.00000
    427       8.7975      0.00000
    428       8.8016      0.00000
    429       8.8058      0.00000
    430       8.8076      0.00000
    431       8.8169      0.00000
    432       8.8193      0.00000
    433       8.8284      0.00000
    434       8.8333      0.00000
    435       8.8365      0.00000
    436       8.8410      0.00000
    437       8.8439      0.00000
    438       8.8478      0.00000
    439       8.8547      0.00000
    440       8.8618      0.00000
    441       8.8638      0.00000
    442       8.8666      0.00000
    443       8.8691      0.00000
    444       8.8769      0.00000
    445       8.8856      0.00000
    446       8.8920      0.00000
    447       8.8982      0.00000
    448       8.8999      0.00000
    449       8.9032      0.00000
    450       8.9115      0.00000
    451       8.9146      0.00000
    452       8.9186      0.00000
    453       8.9226      0.00000
    454       8.9264      0.00000
    455       8.9300      0.00000
    456       8.9343      0.00000
    457       8.9382      0.00000
    458       8.9435      0.00000
    459       8.9444      0.00000
    460       8.9524      0.00000
    461       8.9548      0.00000
    462       8.9645      0.00000
    463       8.9679      0.00000
    464       8.9683      0.00000
 Fermi energy:         7.7168130875

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.6032      1.00000
      2     -30.5374      1.00000
      3     -30.4503      1.00000
      4     -30.4409      1.00000
      5     -30.4157      1.00000
      6     -30.4120      1.00000
      7     -30.3937      1.00000
      8     -30.3824      1.00000
      9     -30.3588      1.00000
     10     -30.3393      1.00000
     11     -30.3201      1.00000
     12     -30.3077      1.00000
     13     -30.2915      1.00000
     14     -30.2892      1.00000
     15     -30.2661      1.00000
     16     -30.2628      1.00000
     17     -30.2526      1.00000
     18     -30.2420      1.00000
     19     -30.2379      1.00000
     20     -30.2237      1.00000
     21     -30.2227      1.00000
     22     -30.2124      1.00000
     23     -30.1838      1.00000
     24     -30.1797      1.00000
     25     -30.1728      1.00000
     26     -30.1469      1.00000
     27     -30.1096      1.00000
     28     -30.0968      1.00000
     29     -29.6302      1.00000
     30     -29.5988      1.00000
     31     -29.4795      1.00000
     32     -28.5285      1.00000
     33     -16.1527      1.00000
     34     -16.1024      1.00000
     35     -16.0932      1.00000
     36     -15.8484      1.00000
     37     -15.7539      1.00000
     38     -15.7489      1.00000
     39     -15.7344      1.00000
     40     -15.5196      1.00000
     41     -15.4313      1.00000
     42     -15.3998      1.00000
     43     -15.3703      1.00000
     44     -15.3530      1.00000
     45     -15.3337      1.00000
     46     -15.3156      1.00000
     47     -15.3047      1.00000
     48     -15.2854      1.00000
     49     -15.2660      1.00000
     50     -15.2492      1.00000
     51     -15.2333      1.00000
     52     -15.2224      1.00000
     53     -15.2129      1.00000
     54     -15.1987      1.00000
     55     -15.1878      1.00000
     56     -15.1775      1.00000
     57     -15.1473      1.00000
     58     -15.1417      1.00000
     59     -15.1179      1.00000
     60     -15.1042      1.00000
     61     -15.0959      1.00000
     62     -15.0871      1.00000
     63     -15.0520      1.00000
     64     -15.0228      1.00000
     65     -14.9342      1.00000
     66     -14.9027      1.00000
     67     -14.8611      1.00000
     68     -14.8479      1.00000
     69     -14.6138      1.00000
     70     -14.4994      1.00000
     71     -14.4812      1.00000
     72     -14.4452      1.00000
     73     -14.4246      1.00000
     74     -14.3965      1.00000
     75     -14.3529      1.00000
     76     -14.3395      1.00000
     77     -14.2959      1.00000
     78     -14.2922      1.00000
     79     -14.2615      1.00000
     80     -14.2175      1.00000
     81     -13.9525      1.00000
     82     -13.3035      1.00000
     83     -13.2470      1.00000
     84     -13.2176      1.00000
     85     -13.2069      1.00000
     86     -13.1877      1.00000
     87     -13.1611      1.00000
     88     -13.1557      1.00000
     89     -12.9659      1.00000
     90     -12.9388      1.00000
     91     -12.8862      1.00000
     92     -12.8376      1.00000
     93     -12.8099      1.00000
     94     -12.7913      1.00000
     95     -12.5156      1.00000
     96     -12.1234      1.00000
     97     -12.0930      1.00000
     98     -12.0704      1.00000
     99     -12.0297      1.00000
    100     -12.0122      1.00000
    101     -12.0022      1.00000
    102     -11.9766      1.00000
    103     -11.9463      1.00000
    104     -11.9333      1.00000
    105     -11.9051      1.00000
    106     -11.8752      1.00000
    107     -11.8376      1.00000
    108     -11.7511      1.00000
    109     -11.7332      1.00000
    110     -11.7170      1.00000
    111     -11.7072      1.00000
    112     -11.7034      1.00000
    113     -11.6930      1.00000
    114     -11.6849      1.00000
    115     -11.6751      1.00000
    116     -11.6691      1.00000
    117     -11.6546      1.00000
    118     -11.6400      1.00000
    119     -11.6345      1.00000
    120     -11.6232      1.00000
    121     -11.6068      1.00000
    122     -11.5990      1.00000
    123     -11.5918      1.00000
    124     -11.5870      1.00000
    125     -11.5664      1.00000
    126     -11.5640      1.00000
    127     -11.5573      1.00000
    128     -11.5481      1.00000
    129     -11.5404      1.00000
    130     -11.5173      1.00000
    131     -11.4962      1.00000
    132     -11.4377      1.00000
    133     -11.4306      1.00000
    134     -11.3917      1.00000
    135     -11.3637      1.00000
    136     -11.3353      1.00000
    137     -11.3140      1.00000
    138     -11.1977      1.00000
    139     -11.1631      1.00000
    140     -11.0787      1.00000
    141     -10.9792      1.00000
    142     -10.8700      1.00000
    143     -10.4441      1.00000
    144     -10.0927      1.00000
    145     -10.0721      1.00000
    146     -10.0580      1.00000
    147     -10.0385      1.00000
    148     -10.0324      1.00000
    149      -9.9763      1.00000
    150      -9.9690      1.00000
    151      -9.9576      1.00000
    152      -9.9307      1.00000
    153      -9.8978      1.00000
    154      -9.8622      1.00000
    155      -9.7134      1.00000
    156      -9.6538      1.00000
    157      -9.6288      1.00000
    158      -9.5823      1.00000
    159      -9.5782      1.00000
    160      -9.5546      1.00000
    161      -9.5286      1.00000
    162      -9.5083      1.00000
    163      -9.4949      1.00000
    164      -9.4600      1.00000
    165      -9.4331      1.00000
    166      -9.4183      1.00000
    167      -9.3705      1.00000
    168      -9.3581      1.00000
    169      -9.3151      1.00000
    170      -9.2821      1.00000
    171      -9.2740      1.00000
    172      -9.2543      1.00000
    173      -9.2120      1.00000
    174      -9.1661      1.00000
    175      -9.1429      1.00000
    176      -9.1125      1.00000
    177      -9.0921      1.00000
    178      -9.0724      1.00000
    179      -9.0493      1.00000
    180      -9.0301      1.00000
    181      -9.0008      1.00000
    182      -8.9748      1.00000
    183      -8.9408      1.00000
    184      -8.8771      1.00000
    185      -8.6089      1.00000
    186      -8.4814      1.00000
    187      -8.4195      1.00000
    188      -8.3906      1.00000
    189      -7.7822      1.00000
    190      -7.6976      1.00000
    191      -7.6789      1.00000
    192       0.2325      1.00000
    193       0.2385      1.00000
    194       0.2449      1.00000
    195       0.2567      1.00000
    196       0.2623      1.00000
    197       0.2739      1.00000
    198       1.0926      1.00000
    199       1.1173      1.00000
    200       1.1502      1.00000
    201       1.1699      1.00000
    202       1.1859      1.00000
    203       1.1924      1.00000
    204       1.2059      1.00000
    205       1.2104      1.00000
    206       1.2406      1.00000
    207       1.2500      1.00000
    208       1.2602      1.00000
    209       1.2712      1.00000
    210       1.2766      1.00000
    211       1.2910      1.00000
    212       1.3042      1.00000
    213       1.3173      1.00000
    214       1.3207      1.00000
    215       1.3390      1.00000
    216       1.3418      1.00000
    217       1.3636      1.00000
    218       1.3781      1.00000
    219       1.3930      1.00000
    220       1.4053      1.00000
    221       1.4263      1.00000
    222       1.4389      1.00000
    223       1.4559      1.00000
    224       1.5353      1.00000
    225       1.5397      1.00000
    226       1.5683      1.00000
    227       1.5805      1.00000
    228       1.5967      1.00000
    229       1.6027      1.00000
    230       1.6212      1.00000
    231       1.6338      1.00000
    232       1.6453      1.00000
    233       1.6497      1.00000
    234       1.6612      1.00000
    235       1.6652      1.00000
    236       1.6795      1.00000
    237       1.6834      1.00000
    238       1.7056      1.00000
    239       1.7105      1.00000
    240       1.7263      1.00000
    241       1.7304      1.00000
    242       1.7483      1.00000
    243       1.7712      1.00000
    244       1.7814      1.00000
    245       1.7835      1.00000
    246       1.8175      1.00000
    247       1.8323      1.00000
    248       1.8681      1.00000
    249       1.8781      1.00000
    250       1.9011      1.00000
    251       1.9414      1.00000
    252       1.9592      1.00000
    253       1.9935      1.00000
    254       1.9981      1.00000
    255       2.0134      1.00000
    256       2.0240      1.00000
    257       2.0804      1.00000
    258       2.0999      1.00000
    259       2.1220      1.00000
    260       2.1369      1.00000
    261       2.1800      1.00000
    262       2.1897      1.00000
    263       2.2382      1.00000
    264       2.2459      1.00000
    265       2.2870      1.00000
    266       2.4622      1.00000
    267       2.4890      1.00000
    268       2.4941      1.00000
    269       2.4976      1.00000
    270       2.5148      1.00000
    271       2.5164      1.00000
    272       2.5266      1.00000
    273       2.5290      1.00000
    274       2.5781      1.00000
    275       2.6940      1.00000
    276       2.7356      1.00000
    277       2.7678      1.00000
    278       2.8283      1.00000
    279       2.9080      1.00000
    280       2.9272      1.00000
    281       2.9484      1.00000
    282       2.9648      1.00000
    283       2.9827      1.00000
    284       2.9895      1.00000
    285       3.0198      1.00000
    286       3.0277      1.00000
    287       3.0599      1.00000
    288       3.0792      1.00000
    289       3.0841      1.00000
    290       3.1103      1.00000
    291       3.1151      1.00000
    292       3.1326      1.00000
    293       3.1614      1.00000
    294       3.1753      1.00000
    295       3.1972      1.00000
    296       3.2069      1.00000
    297       3.2174      1.00000
    298       3.2363      1.00000
    299       3.2442      1.00000
    300       3.2478      1.00000
    301       3.2653      1.00000
    302       3.3070      1.00000
    303       3.3096      1.00000
    304       3.3122      1.00000
    305       3.3219      1.00000
    306       3.3274      1.00000
    307       3.3363      1.00000
    308       3.3577      1.00000
    309       3.3662      1.00000
    310       3.3817      1.00000
    311       3.3960      1.00000
    312       3.4032      1.00000
    313       3.4070      1.00000
    314       3.4297      1.00000
    315       3.4473      1.00000
    316       3.4537      1.00000
    317       3.4771      1.00000
    318       3.4986      1.00000
    319       3.5356      1.00000
    320       3.5420      1.00000
    321       3.5571      1.00000
    322       3.5817      1.00000
    323       3.6013      1.00000
    324       3.6136      1.00000
    325       3.6399      1.00000
    326       3.6640      1.00000
    327       3.6706      1.00000
    328       3.6937      1.00000
    329       3.7103      1.00000
    330       3.7371      1.00000
    331       3.7648      1.00000
    332       3.7715      1.00000
    333       3.7854      1.00000
    334       3.7952      1.00000
    335       3.8151      1.00000
    336       3.8438      1.00000
    337       3.8540      1.00000
    338       3.8556      1.00000
    339       3.8617      1.00000
    340       3.8786      1.00000
    341       3.8829      1.00000
    342       3.9043      1.00000
    343       3.9193      1.00000
    344       3.9272      1.00000
    345       3.9471      1.00000
    346       3.9518      1.00000
    347       3.9668      1.00000
    348       3.9754      1.00000
    349       3.9911      1.00000
    350       4.0114      1.00000
    351       4.0220      1.00000
    352       4.0261      1.00000
    353       4.0527      1.00000
    354       4.0998      1.00000
    355       4.1139      1.00000
    356       4.1245      1.00000
    357       4.3286      1.00000
    358       4.3482      1.00000
    359       4.3862      1.00000
    360       4.3940      1.00000
    361       4.4153      1.00000
    362       4.4169      1.00000
    363       4.4248      1.00000
    364       4.4492      1.00000
    365       4.4614      1.00000
    366       4.4806      1.00000
    367       4.4883      1.00000
    368       4.5048      1.00000
    369       4.6205      1.00000
    370       4.6433      1.00000
    371       4.6583      1.00000
    372       4.7062      1.00000
    373       4.7173      1.00000
    374       4.7468      1.00000
    375       4.7626      1.00000
    376       4.7748      1.00000
    377       4.7880      1.00000
    378       4.7927      1.00000
    379       4.7954      1.00000
    380       4.8089      1.00000
    381       7.4729      1.00000
    382       8.4206      0.00000
    383       8.4500      0.00000
    384       8.4534      0.00000
    385       8.4643      0.00000
    386       8.4877      0.00000
    387       8.5190      0.00000
    388       8.5296      0.00000
    389       8.5417      0.00000
    390       8.5625      0.00000
    391       8.5696      0.00000
    392       8.5797      0.00000
    393       8.5893      0.00000
    394       8.5992      0.00000
    395       8.6055      0.00000
    396       8.6196      0.00000
    397       8.6272      0.00000
    398       8.6321      0.00000
    399       8.6346      0.00000
    400       8.6470      0.00000
    401       8.6521      0.00000
    402       8.6615      0.00000
    403       8.6661      0.00000
    404       8.6716      0.00000
    405       8.6858      0.00000
    406       8.6875      0.00000
    407       8.6946      0.00000
    408       8.6962      0.00000
    409       8.7015      0.00000
    410       8.7083      0.00000
    411       8.7128      0.00000
    412       8.7157      0.00000
    413       8.7200      0.00000
    414       8.7290      0.00000
    415       8.7446      0.00000
    416       8.7508      0.00000
    417       8.7535      0.00000
    418       8.7596      0.00000
    419       8.7694      0.00000
    420       8.7710      0.00000
    421       8.7775      0.00000
    422       8.7830      0.00000
    423       8.7881      0.00000
    424       8.7916      0.00000
    425       8.7975      0.00000
    426       8.7999      0.00000
    427       8.8043      0.00000
    428       8.8081      0.00000
    429       8.8121      0.00000
    430       8.8160      0.00000
    431       8.8219      0.00000
    432       8.8303      0.00000
    433       8.8356      0.00000
    434       8.8381      0.00000
    435       8.8477      0.00000
    436       8.8528      0.00000
    437       8.8569      0.00000
    438       8.8611      0.00000
    439       8.8651      0.00000
    440       8.8671      0.00000
    441       8.8705      0.00000
    442       8.8758      0.00000
    443       8.8898      0.00000
    444       8.8922      0.00000
    445       8.8980      0.00000
    446       8.9031      0.00000
    447       8.9051      0.00000
    448       8.9130      0.00000
    449       8.9172      0.00000
    450       8.9214      0.00000
    451       8.9223      0.00000
    452       8.9279      0.00000
    453       8.9348      0.00000
    454       8.9358      0.00000
    455       8.9391      0.00000
    456       8.9434      0.00000
    457       8.9482      0.00000
    458       8.9524      0.00000
    459       8.9538      0.00000
    460       8.9623      0.00000
    461       8.9637      0.00000
    462       8.9650      0.00000
    463       8.9709      0.00000
    464       8.9832      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.752 -16.328   0.011   0.009   0.012  -0.008  -0.007  -0.008
-16.328   8.074  -0.005  -0.004  -0.006   0.004   0.004   0.004
  0.011  -0.005  10.589   0.001  -0.000  -5.314  -0.000   0.000
  0.009  -0.004   0.001  10.589   0.005  -0.000  -5.313  -0.004
  0.012  -0.006  -0.000   0.005  10.588   0.000  -0.004  -5.314
 -0.008   0.004  -5.314  -0.000   0.000  14.043   0.000  -0.000
 -0.007   0.004  -0.000  -5.313  -0.004   0.000  14.043   0.003
 -0.008   0.004   0.000  -0.004  -5.314  -0.000   0.003  14.043
 -0.000   0.000   0.003   0.000   0.003  -0.002  -0.000  -0.002
  0.000  -0.000   0.003   0.003   0.000  -0.001  -0.002  -0.000
  0.000  -0.000  -0.002   0.003  -0.002   0.001  -0.002   0.001
  0.003  -0.001   0.000   0.003   0.003  -0.000  -0.002  -0.001
 -0.000   0.000  -0.003  -0.000   0.003   0.002   0.000  -0.002
  0.000  -0.000  -0.007  -0.000  -0.006   0.004   0.000   0.004
 -0.001   0.000  -0.005  -0.006  -0.000   0.003   0.004   0.000
  0.000   0.000   0.004  -0.006   0.004  -0.002   0.004  -0.002
 -0.006   0.002  -0.000  -0.007  -0.005   0.000   0.004   0.003
  0.000  -0.000   0.007   0.000  -0.006  -0.004  -0.000   0.004
  0.001  -0.001   0.012   0.000  -0.001  -0.004  -0.000   0.000
 -0.001   0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000
  0.001  -0.001   0.009  -0.001   0.000  -0.002   0.000  -0.000
 -0.001   0.001   0.001  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.002   0.009  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.001   0.001  -0.001  -0.001  -0.011   0.000   0.000   0.003
  0.001  -0.001   0.012   0.000  -0.001  -0.003  -0.000   0.000
 -0.001   0.000  -0.000  -0.000  -0.001   0.001   0.000   0.000
  0.001  -0.001   0.009  -0.001   0.000  -0.002   0.000  -0.000
 -0.001   0.001   0.001  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.002   0.008  -0.000   0.003  -0.002
  0.000  -0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.001   0.001  -0.001  -0.001  -0.011   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.751 -16.327   0.011   0.009   0.012  -0.008  -0.007  -0.008
-16.327   8.073  -0.005  -0.004  -0.006   0.004   0.004   0.004
  0.011  -0.005  10.588   0.000  -0.000  -5.313   0.000   0.000
  0.009  -0.004   0.000  10.588   0.005   0.000  -5.313  -0.004
  0.012  -0.006  -0.000   0.005  10.587   0.000  -0.004  -5.313
 -0.008   0.004  -5.313   0.000   0.000  14.043   0.000  -0.000
 -0.007   0.004   0.000  -5.313  -0.004   0.000  14.042   0.003
 -0.008   0.004   0.000  -0.004  -5.313  -0.000   0.003  14.043
 -0.000   0.000   0.003   0.000   0.003  -0.002  -0.000  -0.002
  0.000  -0.000   0.003   0.003   0.000  -0.001  -0.002  -0.000
  0.000  -0.000  -0.002   0.003  -0.002   0.001  -0.002   0.001
  0.003  -0.001   0.000   0.003   0.003  -0.000  -0.002  -0.001
 -0.000   0.000  -0.003  -0.000   0.003   0.002   0.000  -0.002
  0.000  -0.000  -0.007  -0.000  -0.006   0.004   0.000   0.004
 -0.001   0.000  -0.005  -0.006  -0.000   0.003   0.004   0.000
 -0.000   0.000   0.004  -0.006   0.004  -0.002   0.004  -0.002
 -0.006   0.003  -0.000  -0.007  -0.005   0.000   0.004   0.003
  0.000  -0.000   0.007   0.000  -0.006  -0.004  -0.000   0.004
  0.001  -0.001   0.012   0.000  -0.001  -0.003  -0.000   0.000
 -0.002   0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000
  0.001  -0.001   0.009  -0.001   0.000  -0.002   0.000   0.000
 -0.001   0.001   0.001  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.002   0.008   0.000   0.003  -0.002
  0.000  -0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.001   0.001  -0.001  -0.001  -0.011   0.000   0.000   0.003
  0.001  -0.001   0.012   0.000  -0.001  -0.003  -0.000   0.000
 -0.001   0.000  -0.000  -0.000  -0.001   0.002   0.000   0.000
  0.001  -0.001   0.008  -0.001   0.000  -0.002   0.000   0.000
 -0.001   0.001   0.001  -0.015   0.000  -0.000   0.004  -0.001
  0.001  -0.000   0.000  -0.002   0.008   0.000   0.003  -0.002
  0.000  -0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.001   0.001  -0.001  -0.001  -0.011   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.901  -0.309   0.001   0.001   0.001   0.000   0.000   0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.013   0.008   0.012  -0.005  -0.003  -0.004   0.001   0.003  -0.000   0.042  -0.003   0.000   0.001  -0.000
  0.001   0.013   2.060   0.000   0.000  -0.083   0.000  -0.000   0.008   0.006   0.001  -0.004   0.001   0.000  -0.000   0.000
  0.001   0.008   0.000   2.060   0.001   0.000  -0.082  -0.001  -0.003   0.009  -0.002   0.005  -0.000  -0.000   0.000  -0.000
  0.001   0.012   0.000   0.001   2.060  -0.000  -0.001  -0.083   0.008  -0.003  -0.002   0.006   0.000   0.000  -0.000   0.000
  0.000  -0.005  -0.083   0.000  -0.000   0.018   0.000   0.000  -0.004  -0.003  -0.000   0.002  -0.000  -0.001  -0.001  -0.000
  0.000  -0.003   0.000  -0.082  -0.001   0.000   0.018   0.001   0.002  -0.005   0.001  -0.003   0.000   0.000  -0.001   0.000
  0.000  -0.004  -0.000  -0.001  -0.083   0.000   0.001   0.018  -0.004   0.002   0.001  -0.004  -0.000  -0.001   0.000   0.000
  0.000   0.001   0.008  -0.003   0.008  -0.004   0.002  -0.004   0.770   0.046   0.001   0.008  -0.020   0.151   0.010   0.000
  0.001   0.003   0.006   0.009  -0.003  -0.003  -0.005   0.002   0.046   0.769   0.010   0.002   0.005   0.010   0.151   0.002
  0.000  -0.000   0.001  -0.002  -0.002  -0.000   0.001   0.001   0.001   0.010   0.266  -0.010   0.001   0.000   0.002   0.048
 -0.000   0.042  -0.004   0.005   0.006   0.002  -0.003  -0.004   0.008   0.002  -0.010   0.768  -0.001   0.002   0.001  -0.002
 -0.000  -0.003   0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.020   0.005   0.001  -0.001   0.270  -0.004   0.001   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001   0.151   0.010   0.000   0.002  -0.004   0.031   0.002   0.000
  0.000   0.001  -0.000   0.000  -0.000  -0.001  -0.001   0.000   0.010   0.151   0.002   0.001   0.001   0.002   0.031   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.002   0.048  -0.002   0.000   0.000   0.000   0.009
  0.001   0.009  -0.000  -0.000   0.000   0.001  -0.001  -0.001   0.002   0.001  -0.002   0.151   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.004   0.001   0.000   0.000   0.048  -0.001   0.000   0.000
  0.000   0.082   0.248   0.009  -0.023  -0.160  -0.004   0.013   0.052   0.047  -0.011  -0.004   0.038   0.010   0.009  -0.002
 -0.000  -0.086   0.034   0.002   0.004  -0.040  -0.003  -0.008   0.135   0.128   0.036   0.174   0.063   0.027   0.028   0.007
 -0.002   0.068   0.188   0.000   0.003  -0.125  -0.009  -0.002   0.024   0.002   0.043  -0.002  -0.003   0.004   0.000   0.008
  0.001  -0.087   0.011  -0.313  -0.023  -0.003   0.204   0.025   0.075  -0.076   0.035  -0.063  -0.000   0.016  -0.015   0.006
  0.002   0.035   0.002  -0.005   0.188  -0.001  -0.005  -0.125   0.054  -0.002   0.032   0.008   0.000   0.011  -0.001   0.006
  0.001   0.001   0.021   0.002  -0.004  -0.005   0.001  -0.001   0.055   0.008  -0.001  -0.007   0.038   0.011   0.001  -0.000
  0.001  -0.077  -0.020  -0.016  -0.244   0.014   0.016   0.161  -0.048   0.091   0.022  -0.051   0.038  -0.010   0.020   0.004
  0.000  -0.091  -0.314  -0.010   0.029   0.182   0.004  -0.015  -0.058  -0.053   0.012   0.002  -0.042  -0.011  -0.010   0.002
  0.000   0.090  -0.047  -0.002  -0.005   0.045   0.003   0.008  -0.150  -0.140  -0.040  -0.188  -0.071  -0.030  -0.030  -0.008
  0.002  -0.076  -0.238  -0.002  -0.003   0.142   0.009   0.002  -0.029  -0.003  -0.047   0.001   0.002  -0.005  -0.000  -0.009
 -0.002   0.097  -0.015   0.397   0.032   0.004  -0.233  -0.028  -0.081   0.086  -0.040   0.071   0.000  -0.018   0.016  -0.007
 -0.002  -0.041  -0.002   0.004  -0.238   0.001   0.006   0.142  -0.060   0.002  -0.035  -0.010  -0.000  -0.012   0.001  -0.007
 -0.001  -0.001  -0.023  -0.002   0.005   0.006  -0.001   0.000  -0.061  -0.010   0.001   0.008  -0.042  -0.012  -0.001   0.000
 -0.001   0.087   0.025   0.022   0.309  -0.015  -0.018  -0.184   0.052  -0.098  -0.024   0.058  -0.043   0.010  -0.021  -0.004
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -32.58     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.002
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.985     0.988
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.951   0.785   9.615
    2        2.034   5.846   0.976   0.795   9.650
    3        2.034   5.847   0.962   0.794   9.637
    4        2.032   5.847   0.953   0.786   9.618
    5        2.030   5.844   0.930   0.773   9.577
    6        2.030   5.843   0.933   0.775   9.580
    7        2.032   5.846   0.946   0.782   9.606
    8        2.032   5.845   0.952   0.786   9.614
    9        2.048   5.834   1.005   0.899   9.786
   10        2.031   5.844   0.938   0.784   9.597
   11        2.032   5.846   0.945   0.785   9.608
   12        2.030   5.843   0.929   0.777   9.579
   13        2.032   5.846   0.951   0.784   9.613
   14        2.032   5.846   0.948   0.786   9.612
   15        2.032   5.844   0.944   0.792   9.611
   16        2.031   5.844   0.945   0.783   9.603
   17        2.075   5.802   0.715   1.197   9.790
   18        2.032   5.846   0.954   0.789   9.621
   19        2.033   5.847   0.954   0.787   9.621
   20        2.046   5.835   1.007   0.863   9.750
   21        2.048   5.834   1.003   0.887   9.772
   22        2.033   5.848   0.962   0.791   9.633
   23        2.033   5.848   0.962   0.792   9.634
   24        2.030   5.844   0.933   0.778   9.586
   25        2.033   5.847   0.959   0.788   9.628
   26        2.034   5.847   0.963   0.796   9.640
   27        2.031   5.844   0.952   0.782   9.609
   28        2.027   5.838   0.906   0.765   9.537
   29        2.034   5.848   0.966   0.795   9.643
   30        2.032   5.843   0.946   0.787   9.608
   31        2.034   5.848   0.964   0.792   9.637
   32        2.032   5.845   0.951   0.793   9.620
   33        1.577   3.506   0.000   0.000   5.083
   34        1.577   3.513   0.000   0.000   5.091
   35        1.577   3.504   0.000   0.000   5.081
   36        1.578   3.511   0.000   0.000   5.089
   37        1.578   3.515   0.000   0.000   5.094
   38        1.578   3.509   0.000   0.000   5.086
   39        1.578   3.508   0.000   0.000   5.086
   40        1.578   3.511   0.000   0.000   5.088
   41        1.577   3.507   0.000   0.000   5.085
   42        1.578   3.512   0.000   0.000   5.091
   43        1.577   3.514   0.000   0.000   5.091
   44        1.576   3.509   0.000   0.000   5.085
   45        1.577   3.502   0.000   0.000   5.078
   46        1.578   3.513   0.000   0.000   5.091
   47        1.578   3.505   0.000   0.000   5.083
   48        1.577   3.506   0.000   0.000   5.083
   49        1.577   3.505   0.000   0.000   5.083
   50        1.577   3.503   0.000   0.000   5.079
   51        1.578   3.513   0.000   0.000   5.091
   52        1.578   3.506   0.000   0.000   5.084
   53        1.578   3.512   0.000   0.000   5.090
   54        1.578   3.508   0.000   0.000   5.086
   55        1.579   3.520   0.000   0.000   5.098
   56        1.578   3.514   0.000   0.000   5.092
   57        1.577   3.505   0.000   0.000   5.083
   58        1.578   3.513   0.000   0.000   5.090
   59        1.575   3.503   0.000   0.000   5.079
   60        1.578   3.513   0.000   0.000   5.091
   61        1.577   3.505   0.000   0.000   5.082
   62        1.576   3.503   0.000   0.000   5.079
   63        1.578   3.511   0.000   0.000   5.089
   64        1.580   3.528   0.000   0.000   5.108
   65        1.579   3.507   0.000   0.000   5.086
   66        1.577   3.507   0.000   0.000   5.084
   67        1.577   3.509   0.000   0.000   5.086
   68        1.577   3.499   0.000   0.000   5.076
   69        1.577   3.508   0.000   0.000   5.085
   70        1.578   3.510   0.000   0.000   5.087
   71        1.573   3.488   0.000   0.000   5.062
   72        1.575   3.491   0.000   0.000   5.066
   73        1.579   3.518   0.000   0.000   5.098
   74        1.577   3.504   0.000   0.000   5.081
   75        1.577   3.503   0.000   0.000   5.081
   76        1.578   3.509   0.000   0.000   5.087
   77        1.580   3.533   0.000   0.000   5.113
   78        1.578   3.509   0.000   0.000   5.086
   79        1.575   3.503   0.000   0.000   5.079
   80        1.577   3.501   0.000   0.000   5.078
   81        1.578   3.506   0.000   0.000   5.084
   82        1.579   3.523   0.000   0.000   5.102
   83        1.575   3.489   0.000   0.000   5.064
   84        1.578   3.522   0.000   0.000   5.100
   85        1.577   3.507   0.000   0.000   5.084
   86        1.578   3.508   0.000   0.000   5.086
   87        1.578   3.510   0.000   0.000   5.087
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.508   0.000   0.000   5.085
   90        1.580   3.513   0.000   0.000   5.092
   91        1.577   3.501   0.000   0.000   5.079
   92        1.577   3.505   0.000   0.000   5.082
   93        1.578   3.505   0.000   0.000   5.083
   94        1.578   3.510   0.000   0.000   5.088
   95        1.578   3.511   0.000   0.000   5.088
--------------------------------------------------
tot        164.490 408.010  30.302  25.848 628.650



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000   0.003   0.003
    2       -0.000  -0.000   0.000   0.002   0.002
    3       -0.000  -0.000   0.000   0.003   0.003
    4        0.000  -0.000   0.000   0.001   0.001
    5        0.000  -0.000   0.000   0.001   0.002
    6        0.000  -0.000   0.000   0.002   0.003
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.003   0.003
    9        0.001  -0.001   0.021   0.276   0.297
   10        0.000  -0.000   0.000   0.005   0.005
   11        0.000  -0.000   0.000   0.010   0.010
   12        0.000  -0.000   0.000   0.013   0.013
   13        0.000  -0.000   0.000   0.001   0.001
   14        0.000   0.000  -0.001  -0.006  -0.007
   15        0.000   0.000  -0.001  -0.007  -0.007
   16        0.000   0.000   0.000  -0.000  -0.000
   17        0.005   0.009  -0.007  -0.918  -0.911
   18        0.000   0.000   0.000  -0.000   0.000
   19       -0.000  -0.000   0.000   0.001   0.001
   20        0.000  -0.000   0.019   0.208   0.227
   21        0.001  -0.000   0.021   0.234   0.255
   22       -0.000  -0.000   0.000   0.001   0.001
   23       -0.000  -0.000   0.000   0.002   0.002
   24        0.000  -0.000   0.000   0.009   0.009
   25       -0.000  -0.000   0.000   0.002   0.002
   26        0.000   0.000  -0.001  -0.011  -0.012
   27        0.000  -0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000   0.002   0.002
   29       -0.000  -0.000   0.000   0.001   0.001
   30        0.000  -0.000   0.000   0.005   0.005
   31       -0.000  -0.000   0.000   0.002   0.002
   32       -0.000  -0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.003
   35       -0.000  -0.002   0.000   0.000  -0.002
   36       -0.000  -0.003   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38       -0.000  -0.003   0.000   0.000  -0.003
   39       -0.000  -0.004   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000  -0.000
   44        0.000   0.003   0.000   0.000   0.003
   45        0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.003
   47       -0.000  -0.002   0.000   0.000  -0.002
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.001   0.000   0.000  -0.001
   50        0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000   0.000  -0.000
   54       -0.000  -0.001   0.000   0.000  -0.001
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000  -0.000   0.000   0.000  -0.000
   57       -0.000  -0.003   0.000   0.000  -0.003
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61       -0.000  -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000   0.000  -0.000
   63       -0.000  -0.003   0.000   0.000  -0.003
   64       -0.000  -0.008   0.000   0.000  -0.008
   65       -0.000  -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000  -0.000
   68       -0.000  -0.004   0.000   0.000  -0.004
   69        0.000  -0.000   0.000   0.000  -0.000
   70       -0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.009   0.000   0.000  -0.010
   72       -0.000  -0.011   0.000   0.000  -0.011
   73        0.000   0.000   0.000   0.000   0.000
   74        0.000  -0.001   0.000   0.000  -0.001
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.011
   78        0.000  -0.000   0.000   0.000  -0.000
   79        0.000   0.001   0.000   0.000   0.001
   80       -0.000  -0.003   0.000   0.000  -0.003
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.007   0.000   0.000  -0.008
   83       -0.001  -0.012   0.000   0.000  -0.013
   84       -0.000  -0.007   0.000   0.000  -0.007
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000  -0.000
   93        0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.005  -0.068   0.057  -0.154  -0.160

    CHARGE:  cpu time      0.0759: real time      0.0759
    FORLOC:  cpu time      0.0177: real time      0.0178
    FORHF :  cpu time     54.6289: real time     54.6632
    FORNL :  cpu time      0.6484: real time      0.6490
    STRESS:  cpu time      1.9526: real time      1.9543
    FORCOR:  cpu time      0.2743: real time      0.2743
    FORHAR:  cpu time      0.0253: real time      0.0253
    MIXING:  cpu time      0.0029: real time      0.0029
    OFIELD:  cpu time      0.0015: real time      0.0015

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18334.45783-18334.25184-18350.50286    37.65882   -12.85680    18.70619
  Hartree  3592.97769  3600.08278  3607.24631    15.44521   -15.46326    15.42154
  E(xc)   -2770.42715 -2770.48740 -2770.62934     0.11319     0.02177    -0.00202
  Local   -1492.81955 -1500.56916 -1493.04425   -54.12666    29.45217   -34.70078
  n-local   719.70698   720.42452   722.48181    -0.87661    -1.73892     1.28759
  augment  -576.92125  -576.71661  -576.28052    -0.40587     0.03088     0.00753
  Kinetic 15523.62988 15523.16054 15519.58345     2.71663     1.69317    -1.75388
  Fock     -978.45049  -978.18997  -976.93494     0.17666    -0.92814     0.49862
  -------------------------------------------------------------------------------------
  Total      43.41038    43.62494    42.09177     0.70136     0.21088    -0.53521
  in kB      56.27816    56.55632    54.56869     0.90925     0.27338    -0.69386
  external pressure =       55.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.355E+01 -.231E+02 -.189E+02   -.395E+01 0.228E+02 0.186E+02   0.351E+00 0.373E+00 0.318E+00   -.129E-03 0.747E-04 -.391E-04
   0.144E+02 -.181E+01 -.200E+02   -.142E+02 0.195E+01 0.198E+02   -.823E-01 -.292E+00 0.120E+00   -.136E-03 -.954E-04 -.880E-04
   0.206E+02 -.256E+02 -.571E+01   -.204E+02 0.254E+02 0.590E+01   -.306E+00 0.240E+00 -.621E-01   -.220E-03 0.219E-03 -.639E-04
   -.971E+01 -.554E+01 -.976E+01   0.922E+01 0.624E+01 0.100E+02   0.246E-01 -.327E+00 -.622E-01   0.121E-03 0.158E-03 -.169E-03
   -.268E+02 -.455E+02 -.499E+02   0.268E+02 0.456E+02 0.504E+02   0.101E+00 -.225E+00 -.249E+00   0.188E-03 -.213E-04 -.690E-04
   0.536E+02 0.234E+02 -.531E+02   -.534E+02 -.239E+02 0.535E+02   -.445E-01 0.199E+00 -.353E+00   -.229E-03 -.738E-04 -.361E-04
   0.139E+02 0.214E+01 -.103E+01   -.142E+02 -.214E+01 0.138E+01   0.246E-01 0.376E+00 -.379E+00   -.228E-03 0.953E-04 -.184E-03
   -.256E+02 -.457E+02 -.282E+02   0.261E+02 0.460E+02 0.286E+02   -.904E-01 0.434E+00 -.798E-02   0.250E-03 0.374E-03 -.286E-04
   0.123E+03 -.133E+03 -.119E+03   -.124E+03 0.133E+03 0.119E+03   0.401E-01 -.133E+00 0.167E-01   -.401E-03 0.442E-04 0.706E-04
   0.457E+02 0.420E+02 -.160E+02   -.465E+02 -.421E+02 0.165E+02   -.262E-01 -.165E+00 -.352E+00   -.402E-03 -.250E-03 -.147E-03
   0.465E+02 -.401E+02 0.222E+02   -.461E+02 0.404E+02 -.224E+02   -.510E+00 0.199E+00 0.173E+00   -.182E-03 0.275E-03 0.396E-04
   0.479E+02 -.339E+02 0.236E+02   -.479E+02 0.339E+02 -.235E+02   -.273E+00 -.135E-01 0.252E+00   -.138E-03 -.175E-03 0.820E-04
   0.667E+01 -.826E+01 0.520E+00   -.703E+01 0.866E+01 -.838E+00   0.160E+00 -.131E+00 0.231E+00   -.941E-04 0.126E-03 0.590E-04
   -.263E+02 0.305E+02 -.117E+02   0.264E+02 -.309E+02 0.115E+02   -.257E+00 -.332E+00 -.237E+00   0.161E-03 -.185E-03 -.480E-03
   -.129E+02 0.374E+02 -.175E+02   0.138E+02 -.370E+02 0.174E+02   -.367E+00 -.119E+00 -.173E+00   0.334E-03 -.374E-05 -.259E-03
   -.371E+02 -.378E+02 -.348E+02   0.377E+02 0.375E+02 0.345E+02   -.451E+00 0.178E+00 0.537E+00   0.163E-03 -.386E-03 -.382E-04
   -.165E+03 0.131E+03 -.114E+03   0.164E+03 -.131E+03 0.114E+03   0.165E+01 -.799E+00 0.499E+00   0.285E-02 -.161E-02 -.381E-03
   0.373E+02 0.478E+02 -.267E+02   -.373E+02 -.479E+02 0.267E+02   0.106E+00 0.338E+00 0.426E+00   -.617E-04 0.138E-03 -.243E-03
   -.266E+02 -.180E+02 0.517E+01   0.261E+02 0.183E+02 -.513E+01   0.411E+00 0.235E+00 0.522E-01   0.164E-03 0.376E-03 0.191E-03
   -.122E+03 -.129E+03 0.126E+03   0.122E+03 0.129E+03 -.125E+03   0.316E+00 0.583E+00 -.509E+00   0.265E-03 -.210E-03 0.703E-05
   0.123E+03 0.136E+03 0.139E+03   -.123E+03 -.136E+03 -.139E+03   -.943E-01 -.996E+00 -.689E+00   -.140E-03 -.207E-03 0.139E-03
   0.197E+02 0.156E+02 -.503E+01   -.201E+02 -.150E+02 0.481E+01   -.269E+00 -.249E+00 0.429E+00   -.233E-03 0.195E-03 0.200E-03
   -.145E+02 -.100E+02 0.267E+02   0.148E+02 0.103E+02 -.267E+02   0.554E-01 -.252E-01 -.505E+00   0.100E-03 0.203E-03 -.144E-04
   0.375E+02 -.364E+02 0.501E+02   -.370E+02 0.358E+02 -.502E+02   -.410E+00 0.305E+00 -.314E+00   -.202E-03 -.109E-03 0.531E-05
   0.178E+02 0.120E+02 0.202E+02   -.176E+02 -.125E+02 -.202E+02   -.143E+00 0.117E+00 -.494E+00   -.897E-04 -.121E-03 0.139E-03
   -.187E+02 -.238E+00 -.274E+02   0.191E+02 -.833E-01 0.270E+02   -.510E+00 0.778E+00 0.761E+00   -.150E-03 0.495E-03 -.243E-03
   -.595E+02 0.392E+02 0.340E+02   0.594E+02 -.397E+02 -.337E+02   0.501E+00 -.236E+00 -.653E-01   0.401E-04 -.385E-03 0.539E-03
   -.425E+02 0.523E+02 0.355E+02   0.425E+02 -.521E+02 -.356E+02   0.567E+00 -.309E+00 0.674E-01   0.269E-03 0.189E-03 0.386E-03
   -.191E+02 -.961E+01 0.160E+02   0.190E+02 0.101E+02 -.163E+02   0.351E-01 -.380E+00 -.733E-03   0.204E-03 -.915E-04 -.235E-04
   -.343E+02 0.344E+02 0.485E+02   0.345E+02 -.346E+02 -.488E+02   0.101E+00 -.272E+00 -.110E+00   0.823E-04 -.153E-03 0.148E-03
   0.211E+02 0.156E+02 0.205E+02   -.213E+02 -.156E+02 -.208E+02   0.715E-01 -.241E-01 -.190E+00   -.140E-03 0.830E-04 0.172E-03
   -.523E+01 0.539E+01 0.798E+01   0.508E+01 -.527E+01 -.802E+01   -.286E+00 0.168E+00 -.141E-01   0.138E-03 0.734E-04 0.170E-03
   -.139E+02 0.755E+01 0.139E+02   0.157E+02 -.854E+01 -.150E+02   -.158E+01 0.980E+00 0.539E+00   -.956E-04 -.212E-03 0.829E-04
   -.478E+02 0.263E+02 0.728E+01   0.474E+02 -.253E+02 -.727E+01   0.916E+00 -.820E+00 -.429E+00   0.545E-04 0.205E-03 0.431E-03
   -.447E+02 -.141E+02 0.363E+02   0.462E+02 0.143E+02 -.380E+02   -.131E+01 -.519E-01 0.173E+01   0.145E-03 -.182E-03 0.751E-04
   0.376E+02 0.351E+02 0.814E+01   -.383E+02 -.348E+02 -.798E+01   0.873E+00 0.159E-01 -.362E+00   -.113E-03 -.129E-04 -.354E-04
   -.327E+01 0.448E+01 -.681E+00   0.301E+01 -.471E+01 0.997E+00   0.471E+00 -.132E+00 -.317E+00   -.984E-04 0.205E-03 0.560E-04
   -.336E+02 -.289E+02 0.975E+01   0.341E+02 0.290E+02 -.100E+02   -.691E+00 -.357E+00 0.972E-01   0.188E-03 0.105E-03 0.108E-03
   0.156E+02 0.132E+02 0.309E+02   -.141E+02 -.141E+02 -.310E+02   -.964E+00 0.685E+00 0.354E+00   -.846E-04 -.118E-03 0.737E-04
   0.289E+01 -.227E+01 -.603E+01   -.407E+01 0.332E+01 0.795E+01   0.126E+01 -.892E+00 -.181E+01   -.151E-04 -.145E-04 0.156E-03
   -.556E+01 -.342E+01 0.924E+01   0.443E+01 0.504E+01 -.861E+01   0.119E+01 -.195E+01 -.855E+00   0.798E-04 0.154E-03 0.122E-03
   -.162E+02 -.162E+02 -.402E+01   0.181E+02 0.178E+02 0.352E+01   -.160E+01 -.107E+01 0.456E+00   0.138E-04 -.671E-04 -.361E-04
   -.116E+02 0.265E+01 -.101E+01   0.113E+02 -.199E+01 0.424E+00   0.229E+00 -.504E+00 0.489E+00   0.139E-03 -.255E-04 -.224E-04
   -.542E+02 -.156E+02 -.330E+02   0.554E+02 0.167E+02 0.334E+02   -.135E+01 -.970E+00 -.667E+00   0.361E-03 -.256E-03 -.347E-03
   0.106E+02 0.166E+02 -.578E+01   -.102E+02 -.181E+02 0.598E+01   -.630E+00 0.113E+01 0.835E-01   0.766E-04 0.205E-03 0.193E-05
   0.237E+02 -.314E+02 -.439E+01   -.241E+02 0.320E+02 0.481E+01   0.694E+00 -.384E+00 -.414E+00   -.134E-03 0.290E-04 0.740E-05
   0.194E+02 0.207E+02 0.416E+02   -.196E+02 -.204E+02 -.435E+02   -.171E+00 0.640E-01 0.156E+01   -.373E-04 -.363E-04 0.142E-03
   0.914E+01 0.884E+01 0.260E+01   -.916E+01 -.983E+01 -.216E+01   0.180E+00 0.841E+00 -.270E+00   -.836E-04 0.992E-04 0.600E-04
   -.426E+01 -.145E+02 0.258E+01   0.509E+01 0.151E+02 -.133E+01   -.819E+00 -.721E+00 -.108E+01   0.425E-04 0.207E-04 0.505E-04
   -.455E+01 -.488E+01 -.271E+01   0.568E+01 0.474E+01 0.312E+01   -.952E+00 0.174E+00 -.120E+00   -.282E-04 -.188E-04 0.145E-04
   0.142E+02 0.146E+02 -.125E+02   -.149E+02 -.153E+02 0.133E+02   0.775E+00 0.507E+00 -.498E+00   -.108E-03 -.880E-05 0.235E-04
   0.116E+02 -.499E+01 -.206E+01   -.132E+02 0.622E+01 0.242E+01   0.139E+01 -.122E+01 -.268E+00   0.320E-05 0.650E-04 -.294E-04
   -.812E+01 -.180E+02 -.285E+01   0.774E+01 0.192E+02 0.268E+01   0.363E+00 -.124E+01 0.416E+00   0.746E-04 0.210E-04 -.643E-04
   0.331E+02 -.337E+01 -.394E+02   -.340E+02 0.296E+01 0.406E+02   0.755E+00 0.426E+00 -.957E+00   -.150E-03 -.746E-04 -.479E-04
   0.107E+02 0.161E+02 -.144E+02   -.113E+02 -.166E+02 0.148E+02   0.366E+00 0.830E-01 -.187E-01   -.165E-03 -.462E-05 -.238E-03
   0.253E+01 -.640E+01 -.657E+01   -.435E+01 0.744E+01 0.603E+01   0.150E+01 -.857E+00 0.567E+00   0.156E-03 0.175E-03 -.196E-03
   -.107E+02 -.216E+02 0.368E+02   0.120E+02 0.209E+02 -.384E+02   -.108E+01 0.494E+00 0.162E+01   -.869E-04 0.849E-04 -.525E-04
   0.193E+02 0.106E+02 -.343E+01   -.210E+02 -.112E+02 0.380E+01   0.132E+01 0.429E+00 -.149E+00   -.143E-04 0.260E-04 0.270E-04
   0.708E+01 -.352E+01 -.141E+01   -.705E+01 0.289E+01 0.139E+01   -.634E-01 0.471E+00 0.156E+00   -.752E-04 0.580E-05 -.252E-05
   0.131E+02 0.632E+02 -.297E+02   -.137E+02 -.654E+02 0.293E+02   0.705E+00 0.218E+01 -.495E+00   0.120E-03 -.124E-03 -.257E-03
   0.192E+02 0.920E+01 -.115E+02   -.205E+02 -.991E+01 0.120E+02   0.114E+01 0.449E+00 -.506E+00   -.125E-03 0.711E-04 -.633E-04
   -.451E+01 -.114E+02 -.159E+02   0.506E+01 0.112E+02 0.167E+02   -.371E+00 0.174E+00 -.409E+00   -.178E-04 0.168E-04 -.513E-04
   0.106E+02 -.299E+02 -.209E+02   -.107E+02 0.304E+02 0.202E+02   -.407E-01 -.733E+00 0.214E+00   0.528E-05 0.477E-04 0.245E-04
   -.144E+01 -.717E+01 -.161E+01   0.355E+01 0.585E+01 -.953E-01   -.151E+01 0.772E+00 0.121E+01   -.990E-04 0.147E-04 -.214E-04
   0.655E+01 0.449E+01 -.104E+02   -.810E+01 -.562E+01 0.924E+01   0.126E+01 0.132E+01 0.967E+00   -.866E-04 -.178E-03 -.156E-03
   0.272E+01 -.231E+02 -.373E+00   -.316E+01 0.232E+02 0.906E+00   0.306E+00 0.315E-01 -.362E+00   0.104E-04 0.228E-04 0.266E-04
   -.229E+02 -.163E+02 -.228E+02   0.237E+02 0.161E+02 0.235E+02   -.542E+00 0.262E+00 -.512E+00   0.103E-03 0.314E-04 -.192E-04
   0.392E+02 -.428E+02 -.952E+02   -.416E+02 0.447E+02 0.970E+02   0.159E+01 -.946E+00 -.163E+01   -.283E-04 -.325E-04 0.305E-03
   0.145E+02 0.193E+02 -.142E+02   -.136E+02 -.195E+02 0.140E+02   -.691E+00 0.763E-01 0.195E+00   -.163E-03 -.795E-05 -.104E-03
   -.932E+01 0.565E+01 -.700E+00   0.975E+01 -.590E+01 0.479E-01   -.174E+00 -.316E+00 0.730E+00   -.667E-04 0.147E-03 -.127E-03
   0.936E+01 -.830E+02 0.586E+01   -.978E+01 0.830E+02 -.590E+01   0.267E+00 0.544E-01 -.194E+00   -.804E-04 0.159E-03 0.573E-04
   0.861E+02 -.375E+02 -.104E+02   -.867E+02 0.402E+02 0.115E+02   0.772E+00 -.169E+01 -.519E+00   -.173E-03 -.123E-03 -.518E-04
   -.145E+02 0.188E+02 0.948E+01   0.156E+02 -.191E+02 -.995E+01   -.524E+00 0.111E+00 0.240E+00   -.211E-03 -.749E-05 0.101E-03
   0.208E+02 -.272E+02 0.138E+02   -.214E+02 0.278E+02 -.136E+02   0.656E+00 -.339E+00 -.208E+00   -.107E-03 0.711E-05 0.234E-04
   0.996E+01 0.671E+01 0.235E+02   -.112E+02 -.785E+01 -.244E+02   0.115E+01 0.120E+01 0.480E+00   0.329E-04 -.111E-03 0.932E-04
   0.652E+01 0.390E+00 -.992E+01   -.728E+01 -.624E+00 0.110E+02   0.633E+00 0.173E+00 -.631E+00   0.135E-04 0.190E-04 -.257E-04
   -.468E+02 0.289E+02 -.748E+01   0.484E+02 -.293E+02 0.588E+01   -.965E+00 0.472E+00 0.933E+00   0.187E-03 0.627E-04 -.531E-03
   -.273E+01 -.628E+00 -.167E+02   0.380E+01 0.179E+01 0.172E+02   -.131E+01 -.115E+01 -.437E+00   0.355E-04 0.384E-04 -.111E-03
   -.700E+02 -.203E+02 0.906E+01   0.691E+02 0.206E+02 -.837E+01   0.754E+00 0.189E+00 -.918E+00   -.261E-04 -.534E-03 0.263E-03
   0.377E+02 0.691E+02 0.303E+02   -.381E+02 -.680E+02 -.316E+02   -.857E+00 -.982E+00 0.355E+00   0.271E-04 -.747E-04 0.164E-03
   0.136E+02 -.877E+01 0.720E+01   -.132E+02 0.106E+02 -.769E+01   -.359E+00 -.155E+01 0.396E+00   -.115E-03 0.121E-03 -.455E-05
   -.120E+01 0.602E+01 -.802E+00   -.101E+01 -.884E+01 0.323E+01   0.172E+01 0.213E+01 -.185E+01   0.160E-03 0.105E-03 -.295E-04
   0.862E+01 -.125E+02 0.716E+02   -.895E+01 0.131E+02 -.708E+02   0.290E+00 -.379E+00 -.440E+00   -.829E-04 -.236E-03 0.636E-04
   0.104E+01 -.133E+01 0.522E+01   0.961E+00 0.368E+01 -.386E+01   -.151E+01 -.191E+01 -.952E+00   -.679E-04 0.139E-04 0.116E-03
   -.105E+02 0.139E+02 -.285E+01   0.112E+02 -.150E+02 0.350E+01   -.451E+00 0.706E+00 -.541E+00   -.103E-04 0.113E-03 0.103E-03
   -.182E+00 -.208E+02 -.373E+01   0.299E+00 0.214E+02 0.364E+01   -.201E+00 -.534E+00 0.133E+00   -.109E-04 0.120E-04 -.356E-04
   0.227E+02 0.514E+00 -.530E+01   -.232E+02 -.102E+01 0.584E+01   0.522E+00 0.590E+00 -.267E+00   -.901E-04 -.496E-04 0.154E-04
   -.100E+02 0.592E+01 0.648E+00   0.108E+02 -.611E+01 -.781E+00   -.543E+00 0.394E+00 0.361E+00   0.117E-04 -.170E-04 -.361E-04
   -.221E+02 0.141E+02 -.647E-01   0.220E+02 -.145E+02 -.330E+00   0.176E+00 -.164E+00 0.491E+00   0.138E-03 0.329E-03 0.704E-04
   -.296E+02 0.283E+02 0.320E+02   0.300E+02 -.302E+02 -.341E+02   -.111E+00 0.171E+01 0.163E+01   0.116E-03 -.651E-04 0.195E-03
   0.516E+01 0.567E+01 0.148E+02   -.427E+01 -.505E+01 -.140E+02   -.127E+01 -.962E+00 -.935E+00   0.102E-04 0.136E-03 0.761E-04
   -.150E+02 0.156E+01 -.955E+01   0.147E+02 -.253E+01 0.953E+01   0.407E+00 0.104E+01 0.282E+00   0.106E-03 -.319E-04 -.535E-04
   0.461E+01 0.162E+02 0.314E+01   -.425E+01 -.162E+02 -.550E+01   -.510E+00 0.188E-01 0.218E+01   -.393E-04 -.206E-04 0.609E-04
   -.485E+01 -.229E+01 -.389E+01   0.568E+01 0.264E+01 0.411E+01   -.777E+00 -.512E+00 0.928E-02   -.871E-04 0.529E-04 0.554E-05
   -.120E+02 0.203E+02 -.563E+01   0.126E+02 -.220E+02 0.614E+01   -.756E+00 0.127E+01 -.298E+00   0.976E-04 0.405E-04 -.191E-04
 -----------------------------------------------------------------------------------------------
   0.240E+00 0.209E+01 0.360E+01   0.378E-12 -.167E-12 0.870E-13   0.328E+00 -.223E+01 -.233E+01   0.169E-02 -.640E-03 0.269E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39879      0.02065     -0.05509         0.072230      0.175053      0.126157
      8.06745      2.72986     -0.07512         0.023914     -0.260363      0.027922
      8.09152      0.01905      2.59040        -0.238936      0.165723      0.114637
      0.04984      0.05041     10.64209        -0.471342      0.287729      0.166856
      2.70151      2.73379     -0.00101         0.159816     -0.146164      0.121906
      5.36368      5.38238      0.03807         0.177402     -0.225016      0.012582
      8.08022      8.08032     10.69206        -0.282699      0.501348     -0.147990
      2.69618     10.71117      2.63611         0.383803      0.916212      0.454104
      5.44315      2.59171      2.57851        -0.222366      0.078840      0.546098
      8.09240      5.39096      2.66007        -0.917363     -0.343122      0.056787
      5.39311     10.71173      5.31992        -0.228970      0.579651      0.099959
      8.02959      2.69174      5.28337        -0.424174     -0.031604      0.438149
      8.07030      0.03996      7.95380        -0.166660      0.233011     -0.023184
      0.03361      5.43253      0.05564        -0.242709     -0.854182     -0.477057
      2.72226      8.05067      0.08047         0.393591      0.299244     -0.343654
      0.05100      2.70348      2.62792         0.059895     -0.113730      0.442451
      2.57003      5.48466      2.83862         0.641538     -0.691640     -0.194417
      5.39824      8.02807      2.66963         0.142059      0.308057      0.573599
     -0.02246      0.03774      5.29970         0.076513      0.566899      0.103869
      2.59936      2.61903      5.43186         0.392038      0.225484     -0.243672
      5.43352      5.48523      5.47750        -0.023528     -0.647735     -0.157006
      8.08173      8.07660      5.31040        -0.806891      0.285606      0.360274
      2.70112      0.05349      8.09108         0.432376      0.280754     -0.584144
      5.35903      2.71959      8.00528         0.003353     -0.181480     -0.503965
      8.02473      5.40634      8.09484         0.040119     -0.352981     -0.610325
     -0.01284      8.09359      2.64367        -0.266633      0.718135      0.660570
     -0.09911      5.43893      5.42284         0.548988     -0.888060      0.268124
      2.63455      8.15479      5.44279         0.805696     -0.144487     -0.048941
     -0.01588      2.75594      8.02957        -0.081863     -0.018636     -0.263163
      2.64156      5.43098      8.09722         0.379142     -0.510331     -0.411536
      5.39028      8.10213      8.09534        -0.098409      0.029297     -0.537549
      0.03283      8.09295      8.07037        -0.536693      0.346916     -0.043710
      9.33236      4.08786      4.10368         0.022838      0.130908     -0.427545
      1.19033      6.83030      4.22938         0.644476      0.079913     -0.486358
      1.27078      4.11222      6.74365        -0.000352      0.234929      0.352353
      6.74053      6.60294      3.99615         0.370800      0.374431     -0.265507
      9.37192      9.46932      3.96081         0.291794     -0.388000     -0.050750
      1.37641      1.34734      3.95641        -0.313326     -0.296482     -0.170416
      6.67878      4.05739      6.66656         0.391995     -0.197556      0.351090
      9.35887      6.76234      6.71417         0.271787      0.029437     -0.163902
      1.31691      9.52009      6.74011         0.243430     -0.650358     -0.358700
      9.35811      4.02257      9.43565         0.103677      0.413296      0.035703
      1.35859      6.76509      9.49995        -0.017525      0.082142     -0.031418
      1.42930      4.03303      1.38064        -0.279210      0.012141     -0.416596
      4.04385      9.46983      3.95634        -0.395933     -0.234164      0.307115
      6.74625      1.20608      3.97670         0.393424      0.173779     -0.055289
      4.04434      6.71560      6.93250        -0.441559      0.366114     -0.190626
      6.70531      9.40622      6.64661         0.184808     -0.023751      0.133036
      9.39274      1.41411      6.57045        -0.112081     -0.178110      0.005104
      3.97816      4.06173      9.28787         0.039125      0.065738      0.277259
      6.70227      6.77526      9.36967         0.187049     -0.133756      0.324485
      9.45398      9.40669      9.32259        -0.011418     -0.167254      0.063813
      1.38151      1.43877      9.31918         0.036423     -0.254004      0.317564
      6.85432      4.10134      1.23631        -0.115151      0.084136      0.147977
      9.40268      6.81802      1.26910        -0.199019     -0.350612      0.418788
      1.39601      9.37767      1.31221        -0.100246      0.061104      0.107489
      4.01767      1.35433      6.75264         0.008954     -0.136215      0.243157
      4.09084      9.43290      9.37443        -0.257170     -0.103416      0.215862
      6.74290      1.40944      9.30429        -0.052678     -0.091980      0.157742
      4.01482      6.69621      1.54411         0.178482      0.317072     -0.959728
      6.76707      9.44733      1.27998        -0.008939     -0.209823     -0.035212
      9.38657      1.40692      1.17721         0.133865     -0.026108      0.332917
      4.00184      1.29332      1.36237        -0.170878     -0.323218     -0.514954
      6.70147      1.40294      1.27373         0.368860     -0.450212     -0.323382
      9.49875      4.07018      1.39389        -0.117864      0.394209     -0.053708
      9.42732      1.38597      3.88312        -0.089206      0.132160      0.116258
      1.31948      1.34229      1.25916         0.186628      0.058555      0.116616
      4.17997      3.91771      1.32572        -0.611523      0.813390     -0.063876
      6.71321      6.76139      1.30579         0.094363     -0.101873      0.006095
      9.42750      9.50939      1.25126         0.235131     -0.629175      0.196028
      4.06566      1.46969      4.07035        -0.111288      0.099324     -0.258910
      6.56753      3.88833      3.93013         0.312600      0.801491      0.509655
      9.32612      6.77420      3.98623         0.474086     -0.133882     -0.202853
      6.69660      1.34251      6.64763         0.110505      0.239687     -0.051244
      9.31866      4.06049      6.78796         0.112936      0.252957     -0.364193
      9.43348      1.34700      9.23154        -0.026850     -0.041111      0.349705
      1.25117      6.74076      1.48553         0.410704      0.096515     -0.539056
      4.12115      9.37277      1.29634        -0.452186     -0.161685     -0.003423
      1.32687      3.98140      4.12824        -0.102231      0.505446     -0.370949
      4.15528      6.82199      4.30409        -1.406812     -0.010727     -0.853109
      6.72811      9.29945      3.97236        -0.002848      0.062397     -0.041111
      1.32085      1.41677      6.66546        -0.233586     -0.394805      0.303804
      3.98280      4.04423      6.46076         0.002491      0.168099      0.361244
      6.71270      6.75768      6.69994         0.268684      0.163067      0.271365
      9.38066      9.46099      6.63355         0.233106     -0.297104      0.040062
      4.06651      1.38958      9.41938        -0.111528     -0.009097      0.065908
      6.64835      4.07443      9.32747         0.064706      0.171387      0.242687
      9.39770      6.69207      9.35744         0.182919      0.261838      0.287365
      1.33266      9.46928      3.99965         0.144417     -0.556854      0.177134
      1.31499      6.80477      6.82471         0.233372      0.081855     -0.154065
      4.05768      9.44874      6.71545        -0.582628     -0.497879     -0.277744
      1.29768      4.08504      9.40807         0.158713      0.223760      0.308853
      4.04787      6.73784      9.55003        -0.227705      0.049777      0.141537
      6.77356      9.46769      9.32373        -0.064209     -0.245306      0.240969
      1.42740      9.45930      9.38656        -0.204438     -0.294964      0.174149
 -----------------------------------------------------------------------------------
    total drift:                               -0.068258      0.045585     -0.071780


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1019.29799084 eV

  energy  without entropy=    -1019.29799084  energy(sigma->0) =    -1019.29799084

 d Force = 0.3166056E-01[ 0.178E-02, 0.615E-01]  d Energy = 0.3264203E-01-0.981E-03
 d Force = 0.7605624E+01[ 0.699E+01, 0.822E+01]  d Ewald  = 0.7605723E+01-0.988E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9812: real time      3.9832


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0321: real time      0.3920
    FEWALD:  cpu time      0.0053: real time      0.0053

 real space projection operators:
  total allocation   :      64569.62 KBytes
  max/ min on nodes  :       4804.25       3684.50

    ORTHCH:  cpu time      0.2226: real time      0.2226
     LOOP+:  cpu time   1279.7033: real time   1281.3243


--------------------------------------- Ionic step       26  -------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.3403: real time      0.3403
    SETDIJ:  cpu time      3.7054: real time      3.7072
     EDDAV:  cpu time     26.1405: real time     26.1588
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.2667: real time     30.2869

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.1051797E+01  (-0.8556853E+01)
 number of electron     762.0000037 magnetization       0.0000000
 augmentation part      -16.4834856 magnetization      -0.1876139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10774.14180049
  -exchange      EXHF   =      2069.18198047
  -V(xc)+E(xc)   XCENC  =      1528.49967258
  PAW double counting   =     61208.48469714   -60599.29272463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.55780738
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1018.24618132 eV

  energy without entropy =    -1018.24618132  energy(sigma->0) =    -1018.24618132
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2969
    SETDIJ:  cpu time      3.7042: real time      3.7060
     EDDAV:  cpu time     27.3503: real time     27.3698
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4130: real time     31.4519

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1416287E+01  (-0.6435353E+00)
 number of electron     762.0000048 magnetization      -0.0000000
 augmentation part      -16.5009018 magnetization      -0.1933576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10772.40729628
  -exchange      EXHF   =      2068.97858705
  -V(xc)+E(xc)   XCENC  =      1528.38219506
  PAW double counting   =     61203.79273447   -60594.56279046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.42569947
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.66246863 eV

  energy without entropy =    -1019.66246863  energy(sigma->0) =    -1019.66246863
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2959
    SETDIJ:  cpu time      3.7039: real time      3.7056
     EDDAV:  cpu time     27.6629: real time     27.6828
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7258: real time     31.7643

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.1005439E+00  (-0.6063667E-01)
 number of electron     762.0000054 magnetization       0.0000000
 augmentation part      -16.4702968 magnetization      -0.1905750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.24543964
  -exchange      EXHF   =      2069.61569908
  -V(xc)+E(xc)   XCENC  =      1528.47757498
  PAW double counting   =     61187.36713607   -60578.04397868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.51380539
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76301258 eV

  energy without entropy =    -1019.76301258  energy(sigma->0) =    -1019.76301258
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2774: real time      0.2938
    SETDIJ:  cpu time      3.7024: real time      3.7038
     EDDAV:  cpu time     28.0650: real time     28.0847
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0790: real time      0.0794
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1258: real time     32.1637

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.3630322E-02  (-0.1378674E-01)
 number of electron     762.0000058 magnetization      -0.0000000
 augmentation part      -16.4584412 magnetization      -0.1874168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.22778014
  -exchange      EXHF   =      2069.37805868
  -V(xc)+E(xc)   XCENC  =      1528.48041045
  PAW double counting   =     61174.59716470   -60565.29901701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.26801993
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.75938226 eV

  energy without entropy =    -1019.75938226  energy(sigma->0) =    -1019.75938226
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.2954
    SETDIJ:  cpu time      3.7024: real time      3.7041
     EDDAV:  cpu time     27.7999: real time     27.8182
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8750: real time     31.8966

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.1157494E-02  (-0.5487524E-02)
 number of electron     762.0000060 magnetization       0.0000000
 augmentation part      -16.4672830 magnetization      -0.1849171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.07037678
  -exchange      EXHF   =      2069.29689224
  -V(xc)+E(xc)   XCENC  =      1528.46366578
  PAW double counting   =     61167.09774065   -60557.85683686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.27142577
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76053976 eV

  energy without entropy =    -1019.76053976  energy(sigma->0) =    -1019.76053976
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2986: real time      0.2992
    SETDIJ:  cpu time      3.7042: real time      3.7054
     EDDAV:  cpu time     28.1339: real time     28.1525
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2170: real time     32.2374

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.8208132E-03  (-0.1998776E-02)
 number of electron     762.0000061 magnetization      -0.0000000
 augmentation part      -16.4675073 magnetization      -0.1833376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.38127457
  -exchange      EXHF   =      2069.42581268
  -V(xc)+E(xc)   XCENC  =      1528.48276019
  PAW double counting   =     61162.13679753   -60552.90381390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.10144349
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76136057 eV

  energy without entropy =    -1019.76136057  energy(sigma->0) =    -1019.76136057
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2940
    SETDIJ:  cpu time      3.7142: real time      3.7161
     EDDAV:  cpu time     28.1577: real time     28.1757
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     32.2295: real time     32.2647

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.5081567E-03  (-0.8007367E-03)
 number of electron     762.0000062 magnetization       0.0000000
 augmentation part      -16.4690111 magnetization      -0.1826472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.39320855
  -exchange      EXHF   =      2069.37484118
  -V(xc)+E(xc)   XCENC  =      1528.48079702
  PAW double counting   =     61159.49951263   -60550.27312482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4700.03048718
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76186873 eV

  energy without entropy =    -1019.76186873  energy(sigma->0) =    -1019.76186873
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2948
    SETDIJ:  cpu time      3.7026: real time      3.7044
     EDDAV:  cpu time     28.1584: real time     28.1780
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2190: real time     32.2561

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.2222069E-03  (-0.3114976E-03)
 number of electron     762.0000062 magnetization      -0.0000000
 augmentation part      -16.4689385 magnetization      -0.1822812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.46021261
  -exchange      EXHF   =      2069.39023139
  -V(xc)+E(xc)   XCENC  =      1528.48327741
  PAW double counting   =     61157.96363327   -60548.73934240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.97947899
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76209093 eV

  energy without entropy =    -1019.76209093  energy(sigma->0) =    -1019.76209093
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2960
    SETDIJ:  cpu time      3.6992: real time      3.7014
     EDDAV:  cpu time     28.0805: real time     28.0988
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1385: real time     32.1748

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.9651601E-04  (-0.1397494E-03)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4704703 magnetization      -0.1819301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.46511733
  -exchange      EXHF   =      2069.37773598
  -V(xc)+E(xc)   XCENC  =      1528.48171703
  PAW double counting   =     61157.05489262   -60547.83238928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.95882745
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76218745 eV

  energy without entropy =    -1019.76218745  energy(sigma->0) =    -1019.76218745
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2964
    SETDIJ:  cpu time      3.6973: real time      3.6988
     EDDAV:  cpu time     28.1874: real time     28.2093
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2443: real time     32.2842

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.4672023E-04  (-0.6274856E-04)
 number of electron     762.0000063 magnetization      -0.0000000
 augmentation part      -16.4701904 magnetization      -0.1818611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.50606958
  -exchange      EXHF   =      2069.39184951
  -V(xc)+E(xc)   XCENC  =      1528.48354684
  PAW double counting   =     61156.58662313   -60547.36271997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.93526510
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76223417 eV

  energy without entropy =    -1019.76223417  energy(sigma->0) =    -1019.76223417
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2950
    SETDIJ:  cpu time      3.7015: real time      3.7033
     EDDAV:  cpu time     28.2229: real time     28.2442
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1011: real time      0.1011
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.3224: real time     32.3457

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.2664746E-04  (-0.2983362E-04)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4708062 magnetization      -0.1818082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.50105204
  -exchange      EXHF   =      2069.38137310
  -V(xc)+E(xc)   XCENC  =      1528.48220206
  PAW double counting   =     61156.26664729   -60547.04258676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.92864547
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76226082 eV

  energy without entropy =    -1019.76226082  energy(sigma->0) =    -1019.76226082
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2956
    SETDIJ:  cpu time      3.7029: real time      3.7047
     EDDAV:  cpu time     28.0334: real time     28.0536
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0955: real time     32.1330

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.1576108E-04  (-0.1532547E-04)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4706417 magnetization      -0.1818193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.51844271
  -exchange      EXHF   =      2069.38889184
  -V(xc)+E(xc)   XCENC  =      1528.48301008
  PAW double counting   =     61156.14312402   -60546.91787213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.92078868
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76227658 eV

  energy without entropy =    -1019.76227658  energy(sigma->0) =    -1019.76227658
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2960: real time      0.2961
    SETDIJ:  cpu time      3.6986: real time      3.7005
     EDDAV:  cpu time     27.4435: real time     27.4641
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5170: real time     31.5396

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.1181186E-04  (-0.9058229E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4709290 magnetization      -0.1818195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.51584457
  -exchange      EXHF   =      2069.38373805
  -V(xc)+E(xc)   XCENC  =      1528.48233373
  PAW double counting   =     61156.01789869   -60546.79222631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.91798897
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76228839 eV

  energy without entropy =    -1019.76228839  energy(sigma->0) =    -1019.76228839
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2962
    SETDIJ:  cpu time      3.7017: real time      3.7036
     EDDAV:  cpu time     26.9731: real time     26.9930
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0361: real time     31.0730

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9110097E-05  (-0.6101733E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4708865 magnetization      -0.1818411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.51830112
  -exchange      EXHF   =      2069.38617715
  -V(xc)+E(xc)   XCENC  =      1528.48240961
  PAW double counting   =     61155.97835717   -60546.75206004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.91868126
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76229750 eV

  energy without entropy =    -1019.76229750  energy(sigma->0) =    -1019.76229750
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2938
    SETDIJ:  cpu time      3.6996: real time      3.7014
     EDDAV:  cpu time     26.3357: real time     26.3536
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.3931: real time     30.4278

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.8021500E-05  (-0.4640695E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4708516 magnetization      -0.1818324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52261544
  -exchange      EXHF   =      2069.38618106
  -V(xc)+E(xc)   XCENC  =      1528.48249020
  PAW double counting   =     61155.91671789   -60546.69001296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.91486726
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76230552 eV

  energy without entropy =    -1019.76230552  energy(sigma->0) =    -1019.76230552
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2966
    SETDIJ:  cpu time      3.7033: real time      3.7050
     EDDAV:  cpu time     25.6070: real time     25.6259
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0779
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.6709: real time     29.7073

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7156548E-05  (-0.3895783E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4708049 magnetization      -0.1818494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52341774
  -exchange      EXHF   =      2069.38591936
  -V(xc)+E(xc)   XCENC  =      1528.48246751
  PAW double counting   =     61155.90145192   -60546.67463686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.91389785
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76231268 eV

  energy without entropy =    -1019.76231268  energy(sigma->0) =    -1019.76231268
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2938
    SETDIJ:  cpu time      3.7016: real time      3.7033
     EDDAV:  cpu time     25.4909: real time     25.5067
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.5506: real time     29.5836

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.6800030E-05  (-0.3588640E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4708095 magnetization      -0.1818586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52425296
  -exchange      EXHF   =      2069.38583089
  -V(xc)+E(xc)   XCENC  =      1528.48245395
  PAW double counting   =     61155.88997612   -60546.66320028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.91292819
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76231948 eV

  energy without entropy =    -1019.76231948  energy(sigma->0) =    -1019.76231948
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2965
    SETDIJ:  cpu time      3.7053: real time      3.7066
     EDDAV:  cpu time     25.5344: real time     25.5527
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.6152: real time     29.6359

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.6510200E-05  (-0.3384554E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707748 magnetization      -0.1818698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52466549
  -exchange      EXHF   =      2069.38591024
  -V(xc)+E(xc)   XCENC  =      1528.48245722
  PAW double counting   =     61155.88515668   -60546.65837757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.91260807
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76232599 eV

  energy without entropy =    -1019.76232599  energy(sigma->0) =    -1019.76232599
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2944
    SETDIJ:  cpu time      3.7050: real time      3.7070
     EDDAV:  cpu time     25.3914: real time     25.4083
       DOS:  cpu time      0.0013: real time      0.0018
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.4570: real time     29.4899

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.6264183E-05  (-0.3226951E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707811 magnetization      -0.1818788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52521515
  -exchange      EXHF   =      2069.38585366
  -V(xc)+E(xc)   XCENC  =      1528.48245891
  PAW double counting   =     61155.88058377   -60546.65389357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.91192085
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76233225 eV

  energy without entropy =    -1019.76233225  energy(sigma->0) =    -1019.76233225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2960
    SETDIJ:  cpu time      3.7233: real time      3.7252
     EDDAV:  cpu time     25.4120: real time     25.4279
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.4958: real time     29.5281

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.6059463E-05  (-0.3106591E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707629 magnetization      -0.1818929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52571028
  -exchange      EXHF   =      2069.38593687
  -V(xc)+E(xc)   XCENC  =      1528.48247364
  PAW double counting   =     61155.87858541   -60546.65192407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.91150087
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76233831 eV

  energy without entropy =    -1019.76233831  energy(sigma->0) =    -1019.76233831
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2964
    SETDIJ:  cpu time      3.7017: real time      3.7036
     EDDAV:  cpu time     25.5314: real time     25.5490
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.5907: real time     29.6276

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.5879042E-05  (-0.3010942E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707642 magnetization      -0.1819017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52619755
  -exchange      EXHF   =      2069.38591434
  -V(xc)+E(xc)   XCENC  =      1528.48248258
  PAW double counting   =     61155.87563430   -60546.64903495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.91094390
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76234419 eV

  energy without entropy =    -1019.76234419  energy(sigma->0) =    -1019.76234419
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2937
    SETDIJ:  cpu time      3.7025: real time      3.7042
     EDDAV:  cpu time     25.3538: real time     25.3713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.4154: real time     29.4483

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.5709890E-05  (-0.2913163E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707515 magnetization      -0.1819150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52656303
  -exchange      EXHF   =      2069.38595705
  -V(xc)+E(xc)   XCENC  =      1528.48249406
  PAW double counting   =     61155.87458667   -60546.64801706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.91060858
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76234990 eV

  energy without entropy =    -1019.76234990  energy(sigma->0) =    -1019.76234990
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2966: real time      0.2967
    SETDIJ:  cpu time      3.6984: real time      3.7004
     EDDAV:  cpu time     25.3685: real time     25.3865
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.4422: real time     29.4624

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.5556397E-05  (-0.2833438E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707520 magnetization      -0.1819260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52694280
  -exchange      EXHF   =      2069.38594803
  -V(xc)+E(xc)   XCENC  =      1528.48250020
  PAW double counting   =     61155.87293355   -60546.64641362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.91018181
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76235546 eV

  energy without entropy =    -1019.76235546  energy(sigma->0) =    -1019.76235546
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2957
    SETDIJ:  cpu time      3.7203: real time      3.7222
     EDDAV:  cpu time     25.4248: real time     25.4417
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.5081: real time     29.5402

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.5409800E-05  (-0.2759453E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707427 magnetization      -0.1819410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52723818
  -exchange      EXHF   =      2069.38597664
  -V(xc)+E(xc)   XCENC  =      1528.48250751
  PAW double counting   =     61155.87216535   -60546.64567003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90990315
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76236087 eV

  energy without entropy =    -1019.76236087  energy(sigma->0) =    -1019.76236087
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7067: real time      3.7086
     EDDAV:  cpu time     25.3522: real time     25.3698
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.4342: real time     29.4536

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.5268931E-05  (-0.2683573E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707413 magnetization      -0.1819523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52750638
  -exchange      EXHF   =      2069.38597556
  -V(xc)+E(xc)   XCENC  =      1528.48251261
  PAW double counting   =     61155.87103338   -60546.64457171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90961060
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76236614 eV

  energy without entropy =    -1019.76236614  energy(sigma->0) =    -1019.76236614
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  26)  ---------------------------------------


    POTLOK:  cpu time      0.3256: real time      0.3424
    SETDIJ:  cpu time      3.7020: real time      3.7038
     EDDAV:  cpu time     25.3425: real time     25.3572
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.4490: real time     29.4822

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.5138667E-05  (-0.2619098E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707356 magnetization      -0.1819675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52773910
  -exchange      EXHF   =      2069.38599350
  -V(xc)+E(xc)   XCENC  =      1528.48251832
  PAW double counting   =     61155.87039627   -60546.64395582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90938543
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76237127 eV

  energy without entropy =    -1019.76237127  energy(sigma->0) =    -1019.76237127
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2944
    SETDIJ:  cpu time      3.7035: real time      3.7051
     EDDAV:  cpu time     25.2594: real time     25.2765
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3236: real time     29.3580

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.5009375E-05  (-0.2549296E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707340 magnetization      -0.1819794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52796708
  -exchange      EXHF   =      2069.38599691
  -V(xc)+E(xc)   XCENC  =      1528.48252103
  PAW double counting   =     61155.86955946   -60546.64314395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90914364
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76237628 eV

  energy without entropy =    -1019.76237628  energy(sigma->0) =    -1019.76237628
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2953
    SETDIJ:  cpu time      3.7044: real time      3.7059
     EDDAV:  cpu time     25.1628: real time     25.1825
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0946: real time      0.0946
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.2457: real time     29.2808

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.4881229E-05  (-0.2482376E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707289 magnetization      -0.1819928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52816760
  -exchange      EXHF   =      2069.38601257
  -V(xc)+E(xc)   XCENC  =      1528.48252595
  PAW double counting   =     61155.86911370   -60546.64271582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90895096
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76238117 eV

  energy without entropy =    -1019.76238117  energy(sigma->0) =    -1019.76238117
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  29)  ---------------------------------------


    POTLOK:  cpu time      0.3056: real time      0.3057
    SETDIJ:  cpu time      3.7024: real time      3.7044
     EDDAV:  cpu time     25.1921: real time     25.2107
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.2798: real time     29.3005

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.4767693E-05  (-0.2427654E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707271 magnetization      -0.1820043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52837411
  -exchange      EXHF   =      2069.38601705
  -V(xc)+E(xc)   XCENC  =      1528.48252777
  PAW double counting   =     61155.86849861   -60546.64212086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90873538
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76238593 eV

  energy without entropy =    -1019.76238593  energy(sigma->0) =    -1019.76238593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2939: real time      0.2941
    SETDIJ:  cpu time      3.7002: real time      3.7022
     EDDAV:  cpu time     25.1311: real time     25.1491
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.2050: real time     29.2252

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.4646916E-05  (-0.2362283E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707238 magnetization      -0.1820188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52855292
  -exchange      EXHF   =      2069.38602823
  -V(xc)+E(xc)   XCENC  =      1528.48253189
  PAW double counting   =     61155.86803231   -60546.64166995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90856114
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76239058 eV

  energy without entropy =    -1019.76239058  energy(sigma->0) =    -1019.76239058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2952
    SETDIJ:  cpu time      3.7001: real time      3.7016
     EDDAV:  cpu time     25.1357: real time     25.1532
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0953: real time      0.0958
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.2159: real time     29.2482

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.4535988E-05  (-0.2306888E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707225 magnetization      -0.1820316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52873506
  -exchange      EXHF   =      2069.38603193
  -V(xc)+E(xc)   XCENC  =      1528.48253275
  PAW double counting   =     61155.86754728   -60546.64119846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90837456
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76239512 eV

  energy without entropy =    -1019.76239512  energy(sigma->0) =    -1019.76239512
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2975: real time      0.2977
    SETDIJ:  cpu time      3.7026: real time      3.7046
     EDDAV:  cpu time     25.1873: real time     25.2045
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.2664: real time     29.2858

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.4429218E-05  (-0.2254099E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707188 magnetization      -0.1820444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52888883
  -exchange      EXHF   =      2069.38604284
  -V(xc)+E(xc)   XCENC  =      1528.48253633
  PAW double counting   =     61155.86716419   -60546.64082614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90822894
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76239955 eV

  energy without entropy =    -1019.76239955  energy(sigma->0) =    -1019.76239955
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2823: real time      0.2961
    SETDIJ:  cpu time      3.7040: real time      3.7058
     EDDAV:  cpu time     25.1010: real time     25.1177
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1675: real time     29.1998

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.4326150E-05  (-0.2198360E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707168 magnetization      -0.1820566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52905926
  -exchange      EXHF   =      2069.38604769
  -V(xc)+E(xc)   XCENC  =      1528.48253703
  PAW double counting   =     61155.86670537   -60546.64037960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90805610
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76240387 eV

  energy without entropy =    -1019.76240387  energy(sigma->0) =    -1019.76240387
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2951
    SETDIJ:  cpu time      3.7006: real time      3.7024
     EDDAV:  cpu time     25.1252: real time     25.1426
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1054: real time      0.1054
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.2136: real time     29.2480

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.4219113E-05  (-0.2144617E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707115 magnetization      -0.1820677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52921815
  -exchange      EXHF   =      2069.38605642
  -V(xc)+E(xc)   XCENC  =      1528.48253985
  PAW double counting   =     61155.86630099   -60546.63998717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90790103
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76240809 eV

  energy without entropy =    -1019.76240809  energy(sigma->0) =    -1019.76240809
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2965
    SETDIJ:  cpu time      3.7022: real time      3.7035
     EDDAV:  cpu time     25.0414: real time     25.0573
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.1183: real time     29.1361

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.4117319E-05  (-0.2092928E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707109 magnetization      -0.1820798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52944617
  -exchange      EXHF   =      2069.38606235
  -V(xc)+E(xc)   XCENC  =      1528.48254165
  PAW double counting   =     61155.86610384   -60546.63980439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90767049
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76241221 eV

  energy without entropy =    -1019.76241221  energy(sigma->0) =    -1019.76241221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2959
    SETDIJ:  cpu time      3.6984: real time      3.6999
     EDDAV:  cpu time     25.0851: real time     25.1036
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0780: real time      0.0786
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.1427: real time     29.1802

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.4023993E-05  (-0.2048124E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707061 magnetization      -0.1820918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52961639
  -exchange      EXHF   =      2069.38607100
  -V(xc)+E(xc)   XCENC  =      1528.48254485
  PAW double counting   =     61155.86585097   -60546.63956225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90750540
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76241623 eV

  energy without entropy =    -1019.76241623  energy(sigma->0) =    -1019.76241623
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2937: real time      0.2938
    SETDIJ:  cpu time      3.7040: real time      3.7059
     EDDAV:  cpu time     25.0581: real time     25.0744
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1051: real time      0.1051
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.1634: real time     29.1817

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.3928177E-05  (-0.1996224E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707058 magnetization      -0.1821044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52981751
  -exchange      EXHF   =      2069.38607591
  -V(xc)+E(xc)   XCENC  =      1528.48254683
  PAW double counting   =     61155.86555323   -60546.63927601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90730361
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76242016 eV

  energy without entropy =    -1019.76242016  energy(sigma->0) =    -1019.76242016
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  38)  ---------------------------------------


    POTLOK:  cpu time      0.3239: real time      0.3392
    SETDIJ:  cpu time      3.7013: real time      3.7031
     EDDAV:  cpu time     25.0099: real time     25.0263
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1144: real time     29.1478

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.3834602E-05  (-0.1949830E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707010 magnetization      -0.1821148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.52997879
  -exchange      EXHF   =      2069.38608371
  -V(xc)+E(xc)   XCENC  =      1528.48254967
  PAW double counting   =     61155.86516543   -60546.63889852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90714649
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76242399 eV

  energy without entropy =    -1019.76242399  energy(sigma->0) =    -1019.76242399
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2949
    SETDIJ:  cpu time      3.7036: real time      3.7054
     EDDAV:  cpu time     25.0185: real time     25.0361
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.0828: real time     29.1162

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3744358E-05  (-0.1905923E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707020 magnetization      -0.1821280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.53017889
  -exchange      EXHF   =      2069.38608821
  -V(xc)+E(xc)   XCENC  =      1528.48255138
  PAW double counting   =     61155.86489667   -60546.63864279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90694332
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76242774 eV

  energy without entropy =    -1019.76242774  energy(sigma->0) =    -1019.76242774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2942
    SETDIJ:  cpu time      3.6976: real time      3.6994
     EDDAV:  cpu time     24.9558: real time     24.9747
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     28.9340: real time     28.9695

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3661915E-05  (-0.1861685E-05)
 number of electron     762.0000063 magnetization       0.0000000
 augmentation part      -16.4707020 magnetization      -0.1821280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55047.53315700
  -Hartree energ DENC   =    -10773.53032172
  -exchange      EXHF   =      2069.38609737
  -V(xc)+E(xc)   XCENC  =      1528.48255368
  PAW double counting   =     61155.86458383   -60546.63833604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.90680950
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.76243140 eV

  energy without entropy =    -1019.76243140  energy(sigma->0) =    -1019.76243140
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6608       2 -73.5365       3 -73.6020       4 -73.6267       5 -73.7075
       6 -73.7217       7 -73.7305       8 -73.5940       9 -72.7042      10 -73.6602
      11 -73.5974      12 -73.7272      13 -73.6422      14 -73.7262      15 -73.7039
      16 -73.6255      17 -69.9436      18 -73.5795      19 -73.6017      20 -72.8701
      21 -72.5974      22 -73.5953      23 -73.5790      24 -73.6927      25 -73.6340
      26 -73.7444      27 -73.7158      28 -73.8604      29 -73.5060      30 -73.6499
      31 -73.6019      32 -73.6537      33 -61.3125      34 -61.3727      35 -61.1256
      36 -61.1643      37 -61.3366      38 -61.1541      39 -61.2211      40 -61.3240
      41 -61.2953      42 -61.2643      43 -61.4070      44 -61.1942      45 -61.2128
      46 -61.2565      47 -61.1708      48 -61.1932      49 -61.2116      50 -61.3074
      51 -61.3677      52 -61.3411      53 -61.2665      54 -61.2052      55 -61.4683
      56 -61.3591      57 -61.1927      58 -61.2788      59 -61.1578      60 -61.2301
      61 -61.2454      62 -61.1349      63 -61.2241      64 -61.4348      65 -61.2881
      66 -61.2624      67 -61.2642      68 -61.1582      69 -61.2637      70 -61.3127
      71 -61.0176      72 -61.1290      73 -61.4137      74 -61.2652      75 -61.2039
      76 -61.2187      77 -61.6625      78 -61.2512      79 -61.0575      80 -61.1126
      81 -61.2087      82 -61.2410      83 -61.1051      84 -61.3178      85 -61.2295
      86 -61.2981      87 -61.2681      88 -61.2975      89 -61.2791      90 -61.4381
      91 -61.2480      92 -61.2201      93 -61.2770      94 -61.3530      95 -61.2673



 E-fermi :   7.6605     XC(G=0):  -9.3690     alpha+bet :-16.8580

 Fermi energy:         8.0520932631

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5427      1.00000
      2     -30.4592      1.00000
      3     -30.4151      1.00000
      4     -30.3985      1.00000
      5     -30.3776      1.00000
      6     -30.3720      1.00000
      7     -30.3574      1.00000
      8     -30.3509      1.00000
      9     -30.3348      1.00000
     10     -30.3227      1.00000
     11     -30.3073      1.00000
     12     -30.2976      1.00000
     13     -30.2818      1.00000
     14     -30.2804      1.00000
     15     -30.2662      1.00000
     16     -30.2626      1.00000
     17     -30.2600      1.00000
     18     -30.2521      1.00000
     19     -30.2451      1.00000
     20     -30.2363      1.00000
     21     -30.2292      1.00000
     22     -30.2214      1.00000
     23     -30.1968      1.00000
     24     -30.1884      1.00000
     25     -30.1767      1.00000
     26     -30.1611      1.00000
     27     -30.1572      1.00000
     28     -30.1235      1.00000
     29     -29.8663      1.00000
     30     -29.8051      1.00000
     31     -29.7470      1.00000
     32     -28.1136      1.00000
     33     -16.1263      1.00000
     34     -16.0768      1.00000
     35     -16.0681      1.00000
     36     -15.8193      1.00000
     37     -15.7279      1.00000
     38     -15.7201      1.00000
     39     -15.7085      1.00000
     40     -15.5077      1.00000
     41     -15.3678      1.00000
     42     -15.3575      1.00000
     43     -15.3376      1.00000
     44     -15.3113      1.00000
     45     -15.3036      1.00000
     46     -15.3023      1.00000
     47     -15.2892      1.00000
     48     -15.2554      1.00000
     49     -15.2350      1.00000
     50     -15.2205      1.00000
     51     -15.2132      1.00000
     52     -15.1973      1.00000
     53     -15.1873      1.00000
     54     -15.1796      1.00000
     55     -15.1742      1.00000
     56     -15.1578      1.00000
     57     -15.1363      1.00000
     58     -15.1312      1.00000
     59     -15.1084      1.00000
     60     -15.1050      1.00000
     61     -15.0978      1.00000
     62     -15.0797      1.00000
     63     -15.0734      1.00000
     64     -15.0457      1.00000
     65     -14.9606      1.00000
     66     -14.9224      1.00000
     67     -14.9031      1.00000
     68     -14.8896      1.00000
     69     -14.6190      1.00000
     70     -14.5095      1.00000
     71     -14.4669      1.00000
     72     -14.4272      1.00000
     73     -14.4177      1.00000
     74     -14.3772      1.00000
     75     -14.3493      1.00000
     76     -14.3366      1.00000
     77     -14.3207      1.00000
     78     -14.3035      1.00000
     79     -14.2718      1.00000
     80     -14.2315      1.00000
     81     -13.9232      1.00000
     82     -13.2910      1.00000
     83     -13.2354      1.00000
     84     -13.2092      1.00000
     85     -13.1905      1.00000
     86     -13.1830      1.00000
     87     -13.1579      1.00000
     88     -13.1564      1.00000
     89     -12.9672      1.00000
     90     -12.9083      1.00000
     91     -12.8741      1.00000
     92     -12.8239      1.00000
     93     -12.8118      1.00000
     94     -12.8026      1.00000
     95     -12.5194      1.00000
     96     -12.0765      1.00000
     97     -12.0556      1.00000
     98     -12.0401      1.00000
     99     -12.0251      1.00000
    100     -12.0094      1.00000
    101     -12.0057      1.00000
    102     -11.9657      1.00000
    103     -11.9451      1.00000
    104     -11.9389      1.00000
    105     -11.9219      1.00000
    106     -11.8765      1.00000
    107     -11.8352      1.00000
    108     -11.7283      1.00000
    109     -11.7105      1.00000
    110     -11.6966      1.00000
    111     -11.6916      1.00000
    112     -11.6772      1.00000
    113     -11.6741      1.00000
    114     -11.6616      1.00000
    115     -11.6587      1.00000
    116     -11.6506      1.00000
    117     -11.6337      1.00000
    118     -11.6303      1.00000
    119     -11.6169      1.00000
    120     -11.6133      1.00000
    121     -11.6058      1.00000
    122     -11.6012      1.00000
    123     -11.5855      1.00000
    124     -11.5798      1.00000
    125     -11.5745      1.00000
    126     -11.5707      1.00000
    127     -11.5599      1.00000
    128     -11.5573      1.00000
    129     -11.5471      1.00000
    130     -11.5399      1.00000
    131     -11.5145      1.00000
    132     -11.4857      1.00000
    133     -11.4744      1.00000
    134     -11.4512      1.00000
    135     -11.4211      1.00000
    136     -11.3720      1.00000
    137     -11.3294      1.00000
    138     -11.2738      1.00000
    139     -11.2512      1.00000
    140     -11.0087      1.00000
    141     -10.9080      1.00000
    142     -10.7787      1.00000
    143     -10.4593      1.00000
    144     -10.0875      1.00000
    145     -10.0662      1.00000
    146     -10.0555      1.00000
    147     -10.0410      1.00000
    148     -10.0263      1.00000
    149      -9.9863      1.00000
    150      -9.9806      1.00000
    151      -9.9589      1.00000
    152      -9.9185      1.00000
    153      -9.8788      1.00000
    154      -9.8628      1.00000
    155      -9.7334      1.00000
    156      -9.6491      1.00000
    157      -9.6085      1.00000
    158      -9.5725      1.00000
    159      -9.5587      1.00000
    160      -9.5426      1.00000
    161      -9.5302      1.00000
    162      -9.5068      1.00000
    163      -9.5035      1.00000
    164      -9.4648      1.00000
    165      -9.4309      1.00000
    166      -9.4116      1.00000
    167      -9.3602      1.00000
    168      -9.3445      1.00000
    169      -9.3255      1.00000
    170      -9.2952      1.00000
    171      -9.2765      1.00000
    172      -9.2551      1.00000
    173      -9.2175      1.00000
    174      -9.1892      1.00000
    175      -9.1844      1.00000
    176      -9.1402      1.00000
    177      -9.1317      1.00000
    178      -9.1207      1.00000
    179      -9.1027      1.00000
    180      -9.0717      1.00000
    181      -9.0527      1.00000
    182      -8.9834      1.00000
    183      -8.9149      1.00000
    184      -8.8326      1.00000
    185      -8.6172      1.00000
    186      -8.4869      1.00000
    187      -8.4553      1.00000
    188      -8.4118      1.00000
    189      -7.7947      1.00000
    190      -7.7056      1.00000
    191      -7.6815      1.00000
    192       0.2499      1.00000
    193       0.2557      1.00000
    194       0.2588      1.00000
    195       0.2661      1.00000
    196       0.2712      1.00000
    197       0.2862      1.00000
    198       1.1277      1.00000
    199       1.1411      1.00000
    200       1.1819      1.00000
    201       1.2014      1.00000
    202       1.2083      1.00000
    203       1.2162      1.00000
    204       1.2292      1.00000
    205       1.2346      1.00000
    206       1.2614      1.00000
    207       1.2746      1.00000
    208       1.2824      1.00000
    209       1.2901      1.00000
    210       1.2952      1.00000
    211       1.3079      1.00000
    212       1.3205      1.00000
    213       1.3331      1.00000
    214       1.3374      1.00000
    215       1.3542      1.00000
    216       1.3587      1.00000
    217       1.3734      1.00000
    218       1.3832      1.00000
    219       1.3990      1.00000
    220       1.4040      1.00000
    221       1.4382      1.00000
    222       1.4522      1.00000
    223       1.4651      1.00000
    224       1.5497      1.00000
    225       1.5651      1.00000
    226       1.5792      1.00000
    227       1.5996      1.00000
    228       1.6214      1.00000
    229       1.6222      1.00000
    230       1.6333      1.00000
    231       1.6460      1.00000
    232       1.6556      1.00000
    233       1.6605      1.00000
    234       1.6668      1.00000
    235       1.6731      1.00000
    236       1.6851      1.00000
    237       1.6866      1.00000
    238       1.7044      1.00000
    239       1.7147      1.00000
    240       1.7267      1.00000
    241       1.7407      1.00000
    242       1.7457      1.00000
    243       1.7673      1.00000
    244       1.7735      1.00000
    245       1.7871      1.00000
    246       1.8219      1.00000
    247       1.8418      1.00000
    248       1.8537      1.00000
    249       1.8908      1.00000
    250       1.9020      1.00000
    251       1.9417      1.00000
    252       1.9745      1.00000
    253       1.9875      1.00000
    254       1.9918      1.00000
    255       2.0075      1.00000
    256       2.0264      1.00000
    257       2.0717      1.00000
    258       2.1053      1.00000
    259       2.1297      1.00000
    260       2.1455      1.00000
    261       2.1781      1.00000
    262       2.1815      1.00000
    263       2.2203      1.00000
    264       2.2320      1.00000
    265       2.2742      1.00000
    266       2.4775      1.00000
    267       2.4957      1.00000
    268       2.4967      1.00000
    269       2.5020      1.00000
    270       2.5149      1.00000
    271       2.5237      1.00000
    272       2.5378      1.00000
    273       2.5429      1.00000
    274       2.5817      1.00000
    275       2.6770      1.00000
    276       2.7209      1.00000
    277       2.7578      1.00000
    278       2.8418      1.00000
    279       2.9242      1.00000
    280       2.9472      1.00000
    281       2.9708      1.00000
    282       2.9883      1.00000
    283       3.0032      1.00000
    284       3.0148      1.00000
    285       3.0268      1.00000
    286       3.0368      1.00000
    287       3.0762      1.00000
    288       3.1001      1.00000
    289       3.1096      1.00000
    290       3.1207      1.00000
    291       3.1310      1.00000
    292       3.1528      1.00000
    293       3.1717      1.00000
    294       3.1849      1.00000
    295       3.1908      1.00000
    296       3.2097      1.00000
    297       3.2249      1.00000
    298       3.2320      1.00000
    299       3.2524      1.00000
    300       3.2615      1.00000
    301       3.2812      1.00000
    302       3.2993      1.00000
    303       3.3105      1.00000
    304       3.3156      1.00000
    305       3.3228      1.00000
    306       3.3395      1.00000
    307       3.3484      1.00000
    308       3.3574      1.00000
    309       3.3737      1.00000
    310       3.3788      1.00000
    311       3.4011      1.00000
    312       3.4049      1.00000
    313       3.4161      1.00000
    314       3.4396      1.00000
    315       3.4511      1.00000
    316       3.4641      1.00000
    317       3.4733      1.00000
    318       3.4940      1.00000
    319       3.5344      1.00000
    320       3.5397      1.00000
    321       3.5541      1.00000
    322       3.5782      1.00000
    323       3.6035      1.00000
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    330       3.7294      1.00000
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    333       3.8055      1.00000
    334       3.8181      1.00000
    335       3.8298      1.00000
    336       3.8484      1.00000
    337       3.8555      1.00000
    338       3.8559      1.00000
    339       3.8671      1.00000
    340       3.8750      1.00000
    341       3.8930      1.00000
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    361       4.4122      1.00000
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    365       4.4630      1.00000
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    464       8.9865      0.00000
 Fermi energy:         7.6604763153

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5428      1.00000
      2     -30.4593      1.00000
      3     -30.4165      1.00000
      4     -30.3977      1.00000
      5     -30.3783      1.00000
      6     -30.3718      1.00000
      7     -30.3577      1.00000
      8     -30.3509      1.00000
      9     -30.3341      1.00000
     10     -30.3216      1.00000
     11     -30.3067      1.00000
     12     -30.2963      1.00000
     13     -30.2805      1.00000
     14     -30.2790      1.00000
     15     -30.2650      1.00000
     16     -30.2612      1.00000
     17     -30.2593      1.00000
     18     -30.2511      1.00000
     19     -30.2441      1.00000
     20     -30.2353      1.00000
     21     -30.2282      1.00000
     22     -30.2206      1.00000
     23     -30.1951      1.00000
     24     -30.1878      1.00000
     25     -30.1759      1.00000
     26     -30.1604      1.00000
     27     -30.1559      1.00000
     28     -30.1227      1.00000
     29     -29.7505      1.00000
     30     -29.6662      1.00000
     31     -29.5929      1.00000
     32     -28.5491      1.00000
     33     -16.1253      1.00000
     34     -16.0766      1.00000
     35     -16.0681      1.00000
     36     -15.8181      1.00000
     37     -15.7272      1.00000
     38     -15.7199      1.00000
     39     -15.7088      1.00000
     40     -15.5062      1.00000
     41     -15.3669      1.00000
     42     -15.3554      1.00000
     43     -15.3343      1.00000
     44     -15.3094      1.00000
     45     -15.3021      1.00000
     46     -15.3008      1.00000
     47     -15.2872      1.00000
     48     -15.2543      1.00000
     49     -15.2341      1.00000
     50     -15.2191      1.00000
     51     -15.2130      1.00000
     52     -15.1969      1.00000
     53     -15.1861      1.00000
     54     -15.1788      1.00000
     55     -15.1727      1.00000
     56     -15.1575      1.00000
     57     -15.1361      1.00000
     58     -15.1306      1.00000
     59     -15.1087      1.00000
     60     -15.1046      1.00000
     61     -15.0957      1.00000
     62     -15.0796      1.00000
     63     -15.0728      1.00000
     64     -15.0455      1.00000
     65     -14.9600      1.00000
     66     -14.9262      1.00000
     67     -14.9042      1.00000
     68     -14.8888      1.00000
     69     -14.6140      1.00000
     70     -14.5083      1.00000
     71     -14.4655      1.00000
     72     -14.4251      1.00000
     73     -14.4169      1.00000
     74     -14.3747      1.00000
     75     -14.3477      1.00000
     76     -14.3340      1.00000
     77     -14.3182      1.00000
     78     -14.3038      1.00000
     79     -14.2774      1.00000
     80     -14.2351      1.00000
     81     -13.9099      1.00000
     82     -13.2923      1.00000
     83     -13.2372      1.00000
     84     -13.2113      1.00000
     85     -13.1929      1.00000
     86     -13.1857      1.00000
     87     -13.1617      1.00000
     88     -13.1571      1.00000
     89     -12.9688      1.00000
     90     -12.9106      1.00000
     91     -12.8756      1.00000
     92     -12.8275      1.00000
     93     -12.8128      1.00000
     94     -12.8055      1.00000
     95     -12.5213      1.00000
     96     -12.0774      1.00000
     97     -12.0561      1.00000
     98     -12.0396      1.00000
     99     -12.0242      1.00000
    100     -12.0061      1.00000
    101     -12.0040      1.00000
    102     -11.9600      1.00000
    103     -11.9383      1.00000
    104     -11.9282      1.00000
    105     -11.9171      1.00000
    106     -11.8770      1.00000
    107     -11.8303      1.00000
    108     -11.7274      1.00000
    109     -11.7092      1.00000
    110     -11.6943      1.00000
    111     -11.6889      1.00000
    112     -11.6744      1.00000
    113     -11.6731      1.00000
    114     -11.6593      1.00000
    115     -11.6568      1.00000
    116     -11.6497      1.00000
    117     -11.6327      1.00000
    118     -11.6293      1.00000
    119     -11.6137      1.00000
    120     -11.6114      1.00000
    121     -11.6019      1.00000
    122     -11.5956      1.00000
    123     -11.5813      1.00000
    124     -11.5753      1.00000
    125     -11.5723      1.00000
    126     -11.5682      1.00000
    127     -11.5572      1.00000
    128     -11.5525      1.00000
    129     -11.5439      1.00000
    130     -11.5330      1.00000
    131     -11.5038      1.00000
    132     -11.4626      1.00000
    133     -11.4446      1.00000
    134     -11.4305      1.00000
    135     -11.3887      1.00000
    136     -11.3448      1.00000
    137     -11.3262      1.00000
    138     -11.2356      1.00000
    139     -11.2081      1.00000
    140     -11.0616      1.00000
    141     -10.9674      1.00000
    142     -10.8626      1.00000
    143     -10.4817      1.00000
    144     -10.0825      1.00000
    145     -10.0636      1.00000
    146     -10.0506      1.00000
    147     -10.0345      1.00000
    148     -10.0221      1.00000
    149      -9.9802      1.00000
    150      -9.9712      1.00000
    151      -9.9570      1.00000
    152      -9.9301      1.00000
    153      -9.8926      1.00000
    154      -9.8831      1.00000
    155      -9.7390      1.00000
    156      -9.6536      1.00000
    157      -9.6067      1.00000
    158      -9.5759      1.00000
    159      -9.5646      1.00000
    160      -9.5417      1.00000
    161      -9.5270      1.00000
    162      -9.5080      1.00000
    163      -9.5005      1.00000
    164      -9.4645      1.00000
    165      -9.4303      1.00000
    166      -9.4252      1.00000
    167      -9.3690      1.00000
    168      -9.3444      1.00000
    169      -9.3258      1.00000
    170      -9.2943      1.00000
    171      -9.2800      1.00000
    172      -9.2579      1.00000
    173      -9.2172      1.00000
    174      -9.1845      1.00000
    175      -9.1715      1.00000
    176      -9.1409      1.00000
    177      -9.1195      1.00000
    178      -9.1069      1.00000
    179      -9.0825      1.00000
    180      -9.0777      1.00000
    181      -9.0343      1.00000
    182      -9.0048      1.00000
    183      -8.9936      1.00000
    184      -8.9173      1.00000
    185      -8.6186      1.00000
    186      -8.4927      1.00000
    187      -8.4539      1.00000
    188      -8.4408      1.00000
    189      -7.7918      1.00000
    190      -7.7087      1.00000
    191      -7.6947      1.00000
    192       0.2497      1.00000
    193       0.2545      1.00000
    194       0.2573      1.00000
    195       0.2655      1.00000
    196       0.2702      1.00000
    197       0.2850      1.00000
    198       1.1276      1.00000
    199       1.1417      1.00000
    200       1.1808      1.00000
    201       1.2001      1.00000
    202       1.2078      1.00000
    203       1.2148      1.00000
    204       1.2276      1.00000
    205       1.2330      1.00000
    206       1.2583      1.00000
    207       1.2726      1.00000
    208       1.2817      1.00000
    209       1.2890      1.00000
    210       1.2945      1.00000
    211       1.3068      1.00000
    212       1.3197      1.00000
    213       1.3325      1.00000
    214       1.3364      1.00000
    215       1.3536      1.00000
    216       1.3575      1.00000
    217       1.3724      1.00000
    218       1.3815      1.00000
    219       1.3974      1.00000
    220       1.4030      1.00000
    221       1.4359      1.00000
    222       1.4515      1.00000
    223       1.4639      1.00000
    224       1.5486      1.00000
    225       1.5644      1.00000
    226       1.5784      1.00000
    227       1.5985      1.00000
    228       1.6208      1.00000
    229       1.6220      1.00000
    230       1.6316      1.00000
    231       1.6467      1.00000
    232       1.6591      1.00000
    233       1.6600      1.00000
    234       1.6654      1.00000
    235       1.6726      1.00000
    236       1.6843      1.00000
    237       1.6868      1.00000
    238       1.7047      1.00000
    239       1.7139      1.00000
    240       1.7253      1.00000
    241       1.7393      1.00000
    242       1.7438      1.00000
    243       1.7670      1.00000
    244       1.7730      1.00000
    245       1.7855      1.00000
    246       1.8221      1.00000
    247       1.8415      1.00000
    248       1.8570      1.00000
    249       1.8887      1.00000
    250       1.9014      1.00000
    251       1.9406      1.00000
    252       1.9734      1.00000
    253       1.9867      1.00000
    254       1.9898      1.00000
    255       2.0064      1.00000
    256       2.0240      1.00000
    257       2.0668      1.00000
    258       2.1054      1.00000
    259       2.1283      1.00000
    260       2.1452      1.00000
    261       2.1752      1.00000
    262       2.1792      1.00000
    263       2.2193      1.00000
    264       2.2310      1.00000
    265       2.2724      1.00000
    266       2.4800      1.00000
    267       2.4957      1.00000
    268       2.4972      1.00000
    269       2.5017      1.00000
    270       2.5141      1.00000
    271       2.5230      1.00000
    272       2.5365      1.00000
    273       2.5422      1.00000
    274       2.5812      1.00000
    275       2.6755      1.00000
    276       2.7207      1.00000
    277       2.7572      1.00000
    278       2.8462      1.00000
    279       2.9238      1.00000
    280       2.9470      1.00000
    281       2.9699      1.00000
    282       2.9881      1.00000
    283       3.0024      1.00000
    284       3.0126      1.00000
    285       3.0252      1.00000
    286       3.0364      1.00000
    287       3.0739      1.00000
    288       3.1001      1.00000
    289       3.1100      1.00000
    290       3.1194      1.00000
    291       3.1295      1.00000
    292       3.1524      1.00000
    293       3.1704      1.00000
    294       3.1836      1.00000
    295       3.1886      1.00000
    296       3.2072      1.00000
    297       3.2234      1.00000
    298       3.2306      1.00000
    299       3.2512      1.00000
    300       3.2602      1.00000
    301       3.2803      1.00000
    302       3.3024      1.00000
    303       3.3103      1.00000
    304       3.3136      1.00000
    305       3.3264      1.00000
    306       3.3379      1.00000
    307       3.3478      1.00000
    308       3.3560      1.00000
    309       3.3721      1.00000
    310       3.3780      1.00000
    311       3.3990      1.00000
    312       3.4032      1.00000
    313       3.4146      1.00000
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    324       3.6064      1.00000
    325       3.6360      1.00000
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    327       3.6800      1.00000
    328       3.6981      1.00000
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    350       3.9974      1.00000
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    445       8.9031      0.00000
    446       8.9083      0.00000
    447       8.9166      0.00000
    448       8.9195      0.00000
    449       8.9259      0.00000
    450       8.9358      0.00000
    451       8.9416      0.00000
    452       8.9458      0.00000
    453       8.9516      0.00000
    454       8.9549      0.00000
    455       8.9563      0.00000
    456       8.9616      0.00000
    457       8.9655      0.00000
    458       8.9671      0.00000
    459       8.9718      0.00000
    460       8.9757      0.00000
    461       8.9814      0.00000
    462       8.9859      0.00000
    463       8.9883      0.00000
    464       8.9904      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.757 -16.333   0.011   0.007   0.010  -0.007  -0.005  -0.007
-16.333   8.077  -0.005  -0.003  -0.005   0.004   0.003   0.004
  0.011  -0.005  10.594   0.001  -0.000  -5.315  -0.001   0.000
  0.007  -0.003   0.001  10.595   0.005  -0.001  -5.315  -0.004
  0.010  -0.005  -0.000   0.005  10.594   0.000  -0.004  -5.315
 -0.007   0.004  -5.315  -0.001   0.000  14.043   0.001  -0.000
 -0.005   0.003  -0.001  -5.315  -0.004   0.001  14.042   0.003
 -0.007   0.004   0.000  -0.004  -5.315  -0.000   0.003  14.043
 -0.000   0.000   0.003   0.000   0.003  -0.001  -0.000  -0.002
  0.001  -0.000   0.002   0.003   0.000  -0.001  -0.002  -0.000
  0.000  -0.000  -0.002   0.002  -0.002   0.001  -0.001   0.001
  0.003  -0.001   0.000   0.003   0.002  -0.000  -0.001  -0.001
 -0.000   0.000  -0.003  -0.000   0.003   0.002   0.000  -0.002
  0.000  -0.000  -0.006  -0.000  -0.006   0.003   0.000   0.003
 -0.002   0.001  -0.004  -0.006  -0.000   0.002   0.003   0.000
 -0.000   0.000   0.003  -0.005   0.003  -0.002   0.003  -0.002
 -0.006   0.002  -0.000  -0.006  -0.004   0.000   0.003   0.002
  0.000  -0.000   0.006   0.000  -0.006  -0.003  -0.000   0.003
  0.001  -0.001   0.012   0.000  -0.001  -0.003  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.001  -0.000   0.009  -0.001   0.000  -0.002   0.001  -0.000
 -0.001   0.001   0.001  -0.016   0.000  -0.001   0.004  -0.001
  0.000  -0.000   0.000  -0.002   0.008  -0.000   0.002  -0.002
  0.000  -0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.001   0.000  -0.001  -0.001  -0.011   0.000   0.000   0.003
  0.001  -0.001   0.012   0.000  -0.001  -0.003  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.001  -0.000   0.008  -0.001   0.000  -0.002   0.001  -0.000
 -0.001   0.001   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.000  -0.000   0.000  -0.002   0.008  -0.000   0.002  -0.002
  0.000  -0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.001   0.000  -0.001  -0.001  -0.011   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.757 -16.333   0.011   0.007   0.010  -0.007  -0.005  -0.007
-16.333   8.077  -0.005  -0.003  -0.005   0.004   0.003   0.004
  0.011  -0.005  10.594   0.001  -0.000  -5.315  -0.001   0.000
  0.007  -0.003   0.001  10.594   0.005  -0.001  -5.315  -0.004
  0.010  -0.005  -0.000   0.005  10.594   0.000  -0.004  -5.315
 -0.007   0.004  -5.315  -0.001   0.000  14.043   0.001  -0.000
 -0.005   0.003  -0.001  -5.315  -0.004   0.001  14.042   0.003
 -0.007   0.004   0.000  -0.004  -5.315  -0.000   0.003  14.043
 -0.000   0.000   0.003   0.000   0.003  -0.001  -0.000  -0.002
  0.001  -0.000   0.002   0.003   0.000  -0.001  -0.002  -0.000
  0.000  -0.000  -0.002   0.002  -0.002   0.001  -0.001   0.001
  0.003  -0.001   0.000   0.003   0.002  -0.000  -0.001  -0.001
 -0.000   0.000  -0.003  -0.000   0.003   0.002   0.000  -0.002
  0.000  -0.000  -0.006  -0.000  -0.006   0.003   0.000   0.003
 -0.002   0.001  -0.004  -0.006  -0.000   0.002   0.003   0.000
 -0.000   0.000   0.003  -0.005   0.003  -0.002   0.003  -0.002
 -0.006   0.002  -0.000  -0.006  -0.004   0.000   0.003   0.002
  0.000  -0.000   0.006   0.000  -0.006  -0.003  -0.000   0.003
  0.001  -0.001   0.012   0.000  -0.001  -0.003  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001
  0.001  -0.000   0.009  -0.001  -0.000  -0.002   0.001   0.000
 -0.001   0.001   0.001  -0.016   0.000  -0.001   0.004  -0.001
  0.000  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000  -0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.001   0.000  -0.001  -0.001  -0.011   0.000   0.000   0.003
  0.001  -0.001   0.012   0.000  -0.001  -0.003  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.001   0.001   0.000   0.001
  0.001  -0.000   0.008  -0.001  -0.000  -0.002   0.001   0.000
 -0.001   0.001   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.000  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000  -0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.001   0.000  -0.001  -0.001  -0.011   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.001   0.001   0.001   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.944   0.011   0.005   0.010  -0.004  -0.002  -0.003  -0.000   0.011  -0.001   0.040  -0.001  -0.000   0.003  -0.000
  0.001   0.011   2.060   0.000  -0.000  -0.083  -0.000  -0.000   0.006   0.004   0.000  -0.004   0.000  -0.000  -0.000   0.000
  0.001   0.005   0.000   2.060   0.001  -0.000  -0.082  -0.001  -0.003   0.008  -0.002   0.004  -0.000  -0.000   0.000  -0.000
  0.001   0.010  -0.000   0.001   2.060  -0.000  -0.001  -0.083   0.007  -0.003  -0.002   0.005   0.001   0.000  -0.000   0.000
  0.000  -0.004  -0.083  -0.000  -0.000   0.018   0.000  -0.000  -0.003  -0.002  -0.000   0.002  -0.000  -0.001  -0.000  -0.000
  0.000  -0.002  -0.000  -0.082  -0.001   0.000   0.018   0.001   0.002  -0.004   0.001  -0.002   0.000   0.000  -0.001   0.000
  0.000  -0.003  -0.000  -0.001  -0.083  -0.000   0.001   0.018  -0.004   0.002   0.001  -0.003  -0.000  -0.001   0.000   0.000
 -0.000  -0.000   0.006  -0.003   0.007  -0.003   0.002  -0.004   0.768   0.044   0.001   0.015  -0.019   0.150   0.010   0.000
  0.001   0.011   0.004   0.008  -0.003  -0.002  -0.004   0.002   0.044   0.765   0.010  -0.000   0.004   0.010   0.150   0.002
  0.000  -0.001   0.000  -0.002  -0.002  -0.000   0.001   0.001   0.001   0.010   0.265  -0.009   0.000   0.000   0.002   0.047
 -0.000   0.040  -0.004   0.004   0.005   0.002  -0.002  -0.003   0.015  -0.000  -0.009   0.766  -0.001   0.003   0.000  -0.002
 -0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.019   0.004   0.000  -0.001   0.268  -0.004   0.001   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.001   0.150   0.010   0.000   0.003  -0.004   0.031   0.002   0.000
  0.000   0.003  -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.010   0.150   0.002   0.000   0.001   0.002   0.031   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.002   0.047  -0.002   0.000   0.000   0.000   0.009
  0.001   0.008  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.003   0.000  -0.002   0.150  -0.000   0.001   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.004   0.001   0.000  -0.000   0.048  -0.001   0.000   0.000
  0.000   0.066   0.249   0.010  -0.020  -0.160  -0.006   0.012   0.038   0.032  -0.010   0.001   0.030   0.007   0.006  -0.002
 -0.000  -0.072   0.033   0.000   0.009  -0.037  -0.000  -0.014   0.096   0.086   0.035   0.136   0.061   0.019   0.018   0.007
 -0.002   0.055   0.185   0.004   0.001  -0.124  -0.011  -0.001   0.016  -0.001   0.035   0.003  -0.003   0.002  -0.000   0.006
  0.001  -0.062   0.008  -0.314  -0.022   0.000   0.204   0.023   0.066  -0.059   0.026  -0.046   0.002   0.015  -0.011   0.004
  0.002   0.025  -0.001  -0.004   0.186  -0.000  -0.005  -0.124   0.043   0.002   0.022   0.003   0.002   0.008  -0.000   0.004
  0.001  -0.003   0.019   0.004  -0.004  -0.004  -0.000  -0.000   0.053   0.009  -0.001  -0.001   0.027   0.011   0.001  -0.000
  0.001  -0.054  -0.020  -0.015  -0.242   0.012   0.015   0.160  -0.035   0.083   0.016  -0.038   0.027  -0.007   0.018   0.003
  0.000  -0.074  -0.314  -0.012   0.025   0.183   0.007  -0.014  -0.043  -0.036   0.010  -0.003  -0.033  -0.008  -0.007   0.002
  0.000   0.075  -0.045   0.000  -0.013   0.042   0.000   0.015  -0.108  -0.095  -0.039  -0.149  -0.068  -0.021  -0.020  -0.008
  0.002  -0.061  -0.236  -0.007  -0.001   0.141   0.012   0.001  -0.019   0.001  -0.038  -0.004   0.002  -0.003   0.000  -0.007
 -0.002   0.069  -0.010   0.398   0.030   0.000  -0.232  -0.026  -0.071   0.067  -0.030   0.052  -0.002  -0.016   0.012  -0.005
 -0.002  -0.030   0.001   0.003  -0.236   0.000   0.005   0.142  -0.049  -0.003  -0.024  -0.004  -0.002  -0.009  -0.000  -0.004
 -0.001   0.003  -0.021  -0.004   0.005   0.005   0.000   0.000  -0.058  -0.010   0.001   0.002  -0.029  -0.012  -0.002   0.000
 -0.001   0.062   0.025   0.021   0.308  -0.014  -0.018  -0.183   0.039  -0.089  -0.018   0.044  -0.030   0.007  -0.019  -0.003
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -32.52     10.97
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.002
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.986     0.988
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.948   0.783   9.610
    2        2.034   5.846   0.973   0.794   9.646
    3        2.033   5.847   0.957   0.790   9.628
    4        2.032   5.847   0.951   0.785   9.616
    5        2.030   5.845   0.934   0.775   9.583
    6        2.030   5.844   0.937   0.777   9.588
    7        2.032   5.846   0.946   0.782   9.605
    8        2.032   5.845   0.954   0.786   9.617
    9        2.046   5.834   0.996   0.883   9.759
   10        2.032   5.845   0.946   0.787   9.610
   11        2.031   5.845   0.941   0.782   9.600
   12        2.029   5.843   0.925   0.775   9.572
   13        2.031   5.846   0.945   0.781   9.603
   14        2.032   5.846   0.949   0.786   9.613
   15        2.032   5.844   0.947   0.792   9.615
   16        2.031   5.844   0.945   0.783   9.604
   17        2.074   5.803   0.697   1.197   9.770
   18        2.032   5.845   0.950   0.787   9.615
   19        2.033   5.847   0.952   0.786   9.618
   20        2.045   5.834   0.998   0.857   9.734
   21        2.048   5.834   0.979   0.892   9.753
   22        2.033   5.848   0.959   0.790   9.630
   23        2.033   5.847   0.959   0.790   9.629
   24        2.030   5.844   0.932   0.777   9.583
   25        2.033   5.847   0.955   0.786   9.621
   26        2.033   5.846   0.958   0.792   9.629
   27        2.031   5.844   0.947   0.781   9.603
   28        2.028   5.840   0.916   0.769   9.553
   29        2.034   5.848   0.961   0.792   9.634
   30        2.032   5.843   0.947   0.787   9.609
   31        2.033   5.847   0.958   0.789   9.627
   32        2.033   5.845   0.955   0.794   9.627
   33        1.577   3.504   0.000   0.000   5.081
   34        1.577   3.513   0.000   0.000   5.091
   35        1.577   3.506   0.000   0.000   5.083
   36        1.578   3.512   0.000   0.000   5.090
   37        1.578   3.512   0.000   0.000   5.090
   38        1.578   3.510   0.000   0.000   5.087
   39        1.578   3.512   0.000   0.000   5.090
   40        1.577   3.509   0.000   0.000   5.087
   41        1.577   3.505   0.000   0.000   5.082
   42        1.578   3.511   0.000   0.000   5.089
   43        1.577   3.512   0.000   0.000   5.089
   44        1.577   3.510   0.000   0.000   5.087
   45        1.576   3.501   0.000   0.000   5.077
   46        1.578   3.512   0.000   0.000   5.091
   47        1.577   3.505   0.000   0.000   5.083
   48        1.577   3.506   0.000   0.000   5.083
   49        1.577   3.505   0.000   0.000   5.082
   50        1.577   3.503   0.000   0.000   5.079
   51        1.578   3.512   0.000   0.000   5.090
   52        1.578   3.508   0.000   0.000   5.086
   53        1.577   3.510   0.000   0.000   5.087
   54        1.578   3.510   0.000   0.000   5.088
   55        1.578   3.516   0.000   0.000   5.094
   56        1.578   3.510   0.000   0.000   5.088
   57        1.578   3.509   0.000   0.000   5.087
   58        1.577   3.510   0.000   0.000   5.088
   59        1.575   3.503   0.000   0.000   5.078
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.503   0.000   0.000   5.079
   63        1.578   3.512   0.000   0.000   5.091
   64        1.580   3.525   0.000   0.000   5.104
   65        1.578   3.506   0.000   0.000   5.084
   66        1.577   3.506   0.000   0.000   5.084
   67        1.577   3.509   0.000   0.000   5.086
   68        1.576   3.500   0.000   0.000   5.075
   69        1.576   3.508   0.000   0.000   5.084
   70        1.578   3.508   0.000   0.000   5.086
   71        1.574   3.493   0.000   0.000   5.066
   72        1.575   3.494   0.000   0.000   5.069
   73        1.578   3.515   0.000   0.000   5.094
   74        1.577   3.506   0.000   0.000   5.084
   75        1.577   3.504   0.000   0.000   5.081
   76        1.578   3.508   0.000   0.000   5.086
   77        1.580   3.534   0.000   0.000   5.114
   78        1.577   3.507   0.000   0.000   5.085
   79        1.575   3.504   0.000   0.000   5.079
   80        1.576   3.501   0.000   0.000   5.077
   81        1.578   3.507   0.000   0.000   5.084
   82        1.578   3.518   0.000   0.000   5.097
   83        1.576   3.494   0.000   0.000   5.070
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.507   0.000   0.000   5.084
   86        1.578   3.508   0.000   0.000   5.086
   87        1.577   3.508   0.000   0.000   5.085
   88        1.577   3.507   0.000   0.000   5.084
   89        1.577   3.504   0.000   0.000   5.081
   90        1.579   3.512   0.000   0.000   5.091
   91        1.577   3.502   0.000   0.000   5.079
   92        1.577   3.504   0.000   0.000   5.081
   93        1.578   3.504   0.000   0.000   5.082
   94        1.578   3.511   0.000   0.000   5.089
   95        1.577   3.507   0.000   0.000   5.084
--------------------------------------------------
tot        164.473 407.993  30.219  25.805 628.490



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000   0.001   0.002
    2       -0.000  -0.000   0.000   0.001   0.001
    3       -0.000  -0.000   0.000   0.002   0.002
    4        0.000  -0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000   0.000   0.000
    6        0.000  -0.000   0.000   0.001   0.001
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.002   0.002
    9        0.001  -0.001   0.021   0.253   0.274
   10        0.000  -0.000   0.000   0.003   0.003
   11        0.000  -0.000   0.000   0.007   0.008
   12        0.000  -0.000   0.000   0.010   0.011
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000  -0.005  -0.006
   15        0.000   0.000  -0.001  -0.005  -0.006
   16        0.000   0.000   0.000  -0.000  -0.000
   17        0.005   0.009  -0.007  -0.925  -0.918
   18        0.000   0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000   0.001   0.001
   20        0.000  -0.000   0.020   0.204   0.224
   21        0.000  -0.001   0.024   0.280   0.303
   22       -0.000  -0.000   0.000   0.001   0.001
   23       -0.000  -0.000   0.000   0.001   0.001
   24        0.000  -0.000   0.000   0.007   0.007
   25        0.000  -0.000   0.000   0.002   0.002
   26        0.000   0.000  -0.001  -0.009  -0.009
   27        0.000  -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000   0.001   0.001
   30        0.000  -0.000   0.000   0.003   0.004
   31       -0.000  -0.000   0.000   0.001   0.002
   32       -0.000  -0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.003
   35       -0.000  -0.002   0.000   0.000  -0.002
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38       -0.000  -0.003   0.000   0.000  -0.003
   39       -0.000  -0.004   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000  -0.000
   44        0.000   0.003   0.000   0.000   0.003
   45        0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.003
   47       -0.000  -0.002   0.000   0.000  -0.003
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000   0.000  -0.000
   54       -0.000  -0.002   0.000   0.000  -0.002
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000  -0.000   0.000   0.000  -0.000
   57       -0.000  -0.002   0.000   0.000  -0.003
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61       -0.000  -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000   0.000  -0.000
   63       -0.000  -0.003   0.000   0.000  -0.003
   64       -0.000  -0.007   0.000   0.000  -0.008
   65       -0.000  -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000  -0.000
   68       -0.000  -0.003   0.000   0.000  -0.003
   69        0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.009   0.000   0.000  -0.010
   72       -0.000  -0.011   0.000   0.000  -0.012
   73        0.000   0.000   0.000   0.000   0.000
   74        0.000  -0.001   0.000   0.000  -0.001
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.009   0.000   0.000   0.010
   78        0.000  -0.000   0.000   0.000  -0.000
   79        0.000   0.000   0.000   0.000   0.000
   80       -0.000  -0.002   0.000   0.000  -0.002
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.007   0.000   0.000  -0.007
   83       -0.001  -0.013   0.000   0.000  -0.014
   84       -0.000  -0.008   0.000   0.000  -0.008
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000  -0.000
   93        0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.005  -0.066   0.060  -0.162  -0.163

    CHARGE:  cpu time      0.0775: real time      0.0775
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.7691: real time     54.8016
    FORNL :  cpu time      0.6463: real time      0.6468
    STRESS:  cpu time      1.9504: real time      1.9522
    FORCOR:  cpu time      0.2719: real time      0.2724
    FORHAR:  cpu time      0.0240: real time      0.0240
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18339.70071-18341.57949-18366.65734    50.77092    19.46436    -7.67090
  Hartree  3587.97166  3593.06899  3592.49050    20.49331     0.90991     3.94702
  E(xc)   -2770.24559 -2770.29780 -2770.44503     0.13262     0.07700    -0.06021
  Local   -1482.97986 -1486.45379 -1462.59565   -72.20802   -19.34232     2.70337
  n-local   720.12896   720.68901   722.70761    -1.24878    -2.23614     1.80566
  augment  -577.02842  -576.88205  -576.28371    -0.23860     0.01647     0.22807
  Kinetic 15521.68121 15521.11822 15518.19206     3.73368     2.62917    -2.14497
  Fock     -978.43463  -978.22103  -977.19185    -0.30015    -1.33097     0.58797
  -------------------------------------------------------------------------------------
  Total      41.56469    41.61416    40.38870     1.13498     0.18748    -0.60398
  in kB      53.88537    53.94950    52.36079     1.47141     0.24306    -0.78302
  external pressure =       53.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.475E+01 -.205E+02 -.166E+02   -.517E+01 0.201E+02 0.163E+02   0.289E+00 0.331E+00 0.238E+00   -.453E-04 -.274E-05 -.499E-04
   0.139E+02 -.163E+01 -.198E+02   -.136E+02 0.186E+01 0.196E+02   -.126E+00 -.279E+00 0.213E+00   -.683E-04 -.383E-05 -.679E-04
   0.166E+02 -.234E+02 -.915E+01   -.163E+02 0.231E+02 0.919E+01   -.273E+00 0.289E+00 0.656E-01   -.101E-03 0.619E-04 -.156E-04
   -.954E+01 -.415E+01 -.796E+01   0.930E+01 0.467E+01 0.822E+01   0.296E-01 -.283E+00 -.104E+00   0.422E-04 0.524E-04 -.958E-04
   -.293E+02 -.418E+02 -.454E+02   0.289E+02 0.420E+02 0.457E+02   0.275E+00 -.219E+00 -.257E+00   0.990E-04 0.445E-04 -.536E-04
   0.509E+02 0.262E+02 -.474E+02   -.506E+02 -.263E+02 0.477E+02   -.129E+00 0.366E-01 -.290E+00   -.115E-03 -.239E-05 -.125E-04
   0.119E+02 0.158E+01 -.207E+01   -.120E+02 -.175E+01 0.247E+01   -.340E-01 0.333E+00 -.314E+00   -.123E-03 0.262E-05 -.953E-04
   -.240E+02 -.390E+02 -.308E+02   0.241E+02 0.390E+02 0.310E+02   -.457E-01 0.300E+00 0.148E+00   0.115E-03 0.123E-03 -.176E-04
   0.119E+03 -.126E+03 -.110E+03   -.119E+03 0.126E+03 0.110E+03   0.104E-02 -.120E+00 -.150E+00   -.178E-03 0.159E-03 0.565E-04
   0.399E+02 0.411E+02 -.187E+02   -.406E+02 -.409E+02 0.190E+02   -.279E-02 -.239E+00 -.196E+00   -.237E-03 -.730E-04 -.221E-04
   0.423E+02 -.351E+02 0.236E+02   -.420E+02 0.350E+02 -.237E+02   -.421E+00 0.196E+00 0.828E-01   -.480E-04 0.677E-04 0.467E-04
   0.435E+02 -.294E+02 0.258E+02   -.432E+02 0.294E+02 -.256E+02   -.298E+00 -.177E-01 0.109E+00   -.108E-03 -.102E-04 0.622E-04
   0.408E+01 -.997E+01 0.255E+01   -.428E+01 0.102E+02 -.271E+01   0.174E+00 -.314E-01 0.166E+00   -.587E-04 0.358E-04 0.137E-04
   -.211E+02 0.282E+02 -.108E+02   0.212E+02 -.286E+02 0.106E+02   -.382E+00 -.339E+00 -.285E+00   0.594E-04 -.696E-04 -.247E-03
   -.105E+02 0.296E+02 -.133E+02   0.112E+02 -.291E+02 0.132E+02   -.318E+00 -.785E-02 -.249E+00   0.188E-03 -.486E-04 -.143E-03
   -.362E+02 -.392E+02 -.313E+02   0.366E+02 0.388E+02 0.310E+02   -.345E+00 0.232E+00 0.392E+00   0.410E-04 -.152E-03 -.340E-04
   -.143E+03 0.128E+03 -.115E+03   0.143E+03 -.128E+03 0.115E+03   0.115E+01 -.787E+00 0.449E+00   0.171E-02 -.915E-03 -.261E-03
   0.362E+02 0.424E+02 -.294E+02   -.362E+02 -.426E+02 0.293E+02   0.659E-01 0.309E+00 0.359E+00   -.945E-05 -.349E-04 -.639E-04
   -.245E+02 -.164E+02 0.404E+01   0.242E+02 0.164E+02 -.406E+01   0.380E+00 0.220E+00 0.969E-01   0.424E-04 0.136E-03 0.104E-03
   -.115E+03 -.122E+03 0.122E+03   0.114E+03 0.121E+03 -.122E+03   0.245E+00 0.397E+00 -.477E+00   0.150E-03 -.730E-04 0.595E-04
   0.122E+03 0.118E+03 0.136E+03   -.122E+03 -.118E+03 -.135E+03   -.193E-01 -.431E+00 -.577E+00   -.784E-04 -.962E-04 -.379E-04
   0.187E+02 0.152E+02 -.223E+01   -.189E+02 -.147E+02 0.198E+01   -.206E+00 -.282E+00 0.363E+00   -.164E-03 0.186E-04 0.102E-03
   -.876E+01 -.765E+01 0.253E+02   0.883E+01 0.766E+01 -.250E+02   -.222E-01 0.486E-02 -.517E+00   0.589E-04 0.584E-04 -.811E-06
   0.346E+02 -.371E+02 0.437E+02   -.341E+02 0.365E+02 -.435E+02   -.360E+00 0.388E+00 -.289E+00   -.600E-04 0.247E-04 -.286E-04
   0.149E+02 0.117E+02 0.174E+02   -.146E+02 -.120E+02 -.172E+02   -.157E+00 0.726E-01 -.397E+00   -.101E-03 -.322E-04 0.200E-04
   -.173E+02 -.196E+01 -.231E+02   0.177E+02 0.174E+01 0.229E+02   -.553E+00 0.866E+00 0.534E+00   -.119E-03 0.219E-03 -.107E-03
   -.562E+02 0.363E+02 0.333E+02   0.561E+02 -.365E+02 -.331E+02   0.401E+00 -.250E+00 0.219E-01   -.428E-04 -.142E-03 0.275E-03
   -.437E+02 0.485E+02 0.330E+02   0.435E+02 -.482E+02 -.331E+02   0.665E+00 -.251E+00 0.108E+00   0.189E-03 0.358E-04 0.200E-03
   -.165E+02 -.778E+01 0.134E+02   0.166E+02 0.817E+01 -.136E+02   -.187E-01 -.359E+00 0.481E-01   0.645E-04 -.118E-04 -.297E-05
   -.338E+02 0.322E+02 0.465E+02   0.338E+02 -.321E+02 -.465E+02   0.149E+00 -.283E+00 -.118E+00   0.900E-04 -.344E-04 0.575E-04
   0.205E+02 0.147E+02 0.195E+02   -.208E+02 -.147E+02 -.197E+02   0.108E+00 0.122E-01 -.138E+00   -.455E-04 -.338E-04 0.357E-04
   -.814E+01 0.456E+01 0.764E+01   0.811E+01 -.443E+01 -.767E+01   -.169E+00 0.115E+00 -.240E-01   0.500E-04 0.364E-05 0.722E-04
   -.129E+02 0.699E+01 0.114E+02   0.146E+02 -.780E+01 -.124E+02   -.151E+01 0.728E+00 0.585E+00   -.801E-04 -.754E-04 0.479E-04
   -.463E+02 0.307E+02 0.115E+02   0.462E+02 -.301E+02 -.117E+02   0.521E+00 -.657E+00 -.400E+00   0.130E-04 0.111E-03 0.236E-03
   -.420E+02 -.125E+02 0.354E+02   0.434E+02 0.128E+02 -.369E+02   -.112E+01 -.141E+00 0.147E+01   0.671E-04 -.560E-04 0.567E-04
   0.394E+02 0.310E+02 0.304E+01   -.401E+02 -.308E+02 -.274E+01   0.695E+00 0.127E+00 -.344E+00   -.998E-04 -.410E-04 0.258E-04
   -.278E+01 0.364E+01 0.132E+01   0.263E+01 -.399E+01 -.114E+01   0.286E+00 0.820E-01 -.230E+00   -.625E-04 0.719E-04 0.349E-04
   -.325E+02 -.280E+02 0.645E+01   0.329E+02 0.280E+02 -.662E+01   -.495E+00 -.143E+00 0.972E-01   0.708E-04 0.377E-04 0.443E-04
   0.150E+02 0.120E+02 0.275E+02   -.135E+02 -.128E+02 -.273E+02   -.997E+00 0.519E+00 0.649E-01   -.675E-04 0.226E-05 0.405E-05
   0.261E+01 -.260E+00 -.330E+01   -.356E+01 0.124E+01 0.487E+01   0.984E+00 -.912E+00 -.150E+01   -.402E-04 -.111E-04 0.706E-04
   -.491E+01 -.626E+01 0.788E+01   0.383E+01 0.780E+01 -.726E+01   0.113E+01 -.173E+01 -.805E+00   0.380E-04 0.469E-04 0.622E-04
   -.162E+02 -.164E+02 -.257E+01   0.182E+02 0.181E+02 0.225E+01   -.160E+01 -.121E+01 0.196E+00   -.870E-05 -.121E-04 -.276E-04
   -.107E+02 0.202E+01 0.133E+01   0.104E+02 -.128E+01 -.216E+01   0.250E+00 -.644E+00 0.729E+00   0.713E-04 -.204E-04 -.206E-04
   -.492E+02 -.174E+02 -.362E+02   0.502E+02 0.185E+02 0.367E+02   -.105E+01 -.803E+00 -.579E+00   0.185E-03 -.105E-03 -.184E-03
   0.884E+01 0.157E+02 -.533E+01   -.880E+01 -.173E+02 0.550E+01   -.206E+00 0.129E+01 0.930E-01   0.570E-04 0.479E-04 0.145E-04
   0.207E+02 -.286E+02 -.485E+01   -.209E+02 0.289E+02 0.526E+01   0.359E+00 -.556E-01 -.333E+00   -.450E-04 0.154E-04 0.288E-04
   0.151E+02 0.200E+02 0.416E+02   -.154E+02 -.197E+02 -.436E+02   -.355E-02 -.379E-01 0.154E+01   0.327E-04 -.424E-04 0.353E-04
   0.110E+02 0.724E+01 0.371E+01   -.112E+02 -.819E+01 -.337E+01   0.265E+00 0.882E+00 -.190E+00   -.415E-04 0.911E-05 0.245E-04
   -.270E+01 -.134E+02 0.198E+01   0.353E+01 0.140E+02 -.788E+00   -.951E+00 -.653E+00 -.103E+01   -.121E-05 0.155E-04 0.272E-04
   -.615E+01 -.315E+01 -.284E+01   0.729E+01 0.303E+01 0.344E+01   -.900E+00 0.742E-01 -.361E+00   0.246E-06 0.203E-04 -.383E-05
   0.134E+02 0.127E+02 -.956E+01   -.140E+02 -.134E+02 0.104E+02   0.676E+00 0.543E+00 -.534E+00   -.550E-04 -.126E-04 -.136E-04
   0.114E+02 -.772E+01 -.281E+01   -.127E+02 0.898E+01 0.325E+01   0.104E+01 -.114E+01 -.311E+00   -.811E-05 0.134E-04 -.220E-04
   -.658E+01 -.167E+02 -.104E+01   0.617E+01 0.177E+02 0.835E+00   0.374E+00 -.100E+01 0.405E+00   0.318E-04 0.121E-04 -.325E-04
   0.320E+02 0.566E+00 -.361E+02   -.329E+02 -.103E+01 0.371E+02   0.603E+00 0.382E+00 -.733E+00   -.729E-04 0.684E-05 -.171E-04
   0.758E+01 0.128E+02 -.133E+02   -.824E+01 -.131E+02 0.137E+02   0.579E+00 0.708E-01 -.663E-01   -.979E-04 -.637E-05 -.106E-03
   0.381E+01 -.536E+01 -.782E+01   -.555E+01 0.636E+01 0.742E+01   0.143E+01 -.901E+00 0.472E+00   0.672E-04 0.713E-04 -.949E-04
   -.779E+01 -.209E+02 0.367E+02   0.870E+01 0.202E+02 -.382E+02   -.752E+00 0.544E+00 0.137E+01   -.146E-04 0.430E-04 -.837E-05
   0.179E+02 0.108E+02 -.361E+01   -.197E+02 -.115E+02 0.415E+01   0.145E+01 0.581E+00 -.335E+00   0.554E-05 -.123E-04 -.972E-06
   0.782E+01 -.372E+01 -.247E+00   -.784E+01 0.320E+01 0.270E+00   -.792E-01 0.370E+00 0.209E-01   -.338E-04 0.110E-04 -.187E-04
   0.130E+02 0.578E+02 -.297E+02   -.134E+02 -.596E+02 0.292E+02   0.413E+00 0.178E+01 -.228E+00   0.851E-04 -.107E-03 -.967E-04
   0.194E+02 0.900E+01 -.117E+02   -.207E+02 -.987E+01 0.122E+02   0.113E+01 0.650E+00 -.462E+00   -.586E-04 0.136E-05 -.264E-04
   -.345E+01 -.114E+02 -.160E+02   0.399E+01 0.114E+02 0.168E+02   -.427E+00 -.302E-01 -.447E+00   -.121E-04 0.119E-04 -.280E-04
   0.621E+01 -.311E+02 -.192E+02   -.618E+01 0.317E+02 0.183E+02   -.356E-01 -.638E+00 0.451E+00   -.296E-06 0.224E-04 -.658E-05
   -.462E-01 -.895E+01 -.344E+01   0.198E+01 0.792E+01 0.190E+01   -.150E+01 0.631E+00 0.123E+01   -.290E-04 0.234E-05 -.260E-04
   0.478E+01 0.591E+01 -.100E+02   -.620E+01 -.700E+01 0.894E+01   0.119E+01 0.117E+01 0.923E+00   -.534E-04 -.625E-04 -.709E-04
   0.628E+01 -.195E+02 -.166E+01   -.692E+01 0.195E+02 0.217E+01   0.381E+00 0.732E-01 -.282E+00   -.113E-04 0.146E-04 0.216E-04
   -.195E+02 -.153E+02 -.211E+02   0.200E+02 0.150E+02 0.217E+02   -.293E+00 0.316E+00 -.382E+00   0.406E-04 0.172E-04 -.182E-04
   0.352E+02 -.361E+02 -.910E+02   -.374E+02 0.379E+02 0.924E+02   0.145E+01 -.984E+00 -.111E+01   -.116E-04 0.528E-04 0.206E-03
   0.135E+02 0.149E+02 -.130E+02   -.126E+02 -.148E+02 0.128E+02   -.742E+00 -.121E+00 0.199E+00   -.875E-04 -.120E-04 -.293E-04
   -.105E+02 0.715E+01 -.331E+01   0.111E+02 -.766E+01 0.292E+01   -.483E+00 -.582E-02 0.493E+00   -.410E-04 0.499E-04 -.605E-04
   0.930E+01 -.796E+02 0.323E+01   -.984E+01 0.794E+02 -.320E+01   0.405E+00 0.314E+00 -.164E+00   -.237E-04 0.732E-04 0.401E-04
   0.825E+02 -.311E+02 -.959E+01   -.828E+02 0.337E+02 0.105E+02   0.436E+00 -.187E+01 -.363E+00   -.132E-03 0.327E-04 0.231E-04
   -.132E+02 0.178E+02 0.704E+01   0.139E+02 -.181E+02 -.738E+01   -.184E+00 0.143E+00 0.207E+00   -.137E-03 -.982E-05 0.571E-04
   0.169E+02 -.237E+02 0.125E+02   -.173E+02 0.242E+02 -.121E+02   0.426E+00 -.232E+00 -.363E+00   -.442E-04 0.206E-04 0.151E-04
   0.831E+01 0.688E+01 0.218E+02   -.930E+01 -.789E+01 -.227E+02   0.926E+00 0.101E+01 0.510E+00   -.207E-04 -.313E-04 0.439E-04
   0.595E+01 0.124E+01 -.691E+01   -.661E+01 -.155E+01 0.783E+01   0.499E+00 0.226E+00 -.600E+00   -.299E-05 0.115E-04 -.208E-04
   -.443E+02 0.293E+02 -.133E+02   0.459E+02 -.298E+02 0.121E+02   -.919E+00 0.359E+00 0.856E+00   0.718E-04 0.411E-04 -.284E-03
   -.438E+01 -.176E+01 -.166E+02   0.534E+01 0.283E+01 0.170E+02   -.104E+01 -.968E+00 -.337E+00   0.328E-04 -.113E-04 -.518E-04
   -.698E+02 -.222E+02 0.119E+02   0.689E+02 0.228E+02 -.115E+02   0.804E+00 -.394E-01 -.645E+00   -.463E-04 -.229E-03 0.118E-03
   0.281E+02 0.701E+02 0.235E+02   -.282E+02 -.694E+02 -.244E+02   -.671E+00 -.795E+00 0.237E+00   0.927E-04 -.102E-03 0.111E-03
   0.132E+02 -.107E+02 0.529E+01   -.128E+02 0.126E+02 -.569E+01   -.416E+00 -.156E+01 0.338E+00   -.550E-04 0.116E-04 0.140E-04
   -.266E+01 0.573E+01 0.274E+00   0.670E+00 -.844E+01 0.198E+01   0.169E+01 0.216E+01 -.183E+01   0.634E-04 0.400E-04 0.515E-05
   0.827E+01 -.121E+02 0.682E+02   -.870E+01 0.129E+02 -.671E+02   0.394E+00 -.603E+00 -.591E+00   0.352E-04 -.389E-04 0.181E-04
   0.401E+01 -.833E+00 0.694E+01   -.224E+01 0.299E+01 -.577E+01   -.138E+01 -.180E+01 -.852E+00   -.660E-04 -.332E-04 0.161E-04
   -.917E+01 0.986E+01 -.162E+01   0.100E+02 -.109E+02 0.214E+01   -.679E+00 0.780E+00 -.371E+00   -.223E-04 0.309E-04 0.479E-04
   -.174E+01 -.195E+02 -.455E+01   0.183E+01 0.201E+02 0.465E+01   -.825E-01 -.467E+00 -.706E-01   0.504E-05 0.121E-04 -.290E-04
   0.214E+02 0.216E+01 -.278E+01   -.219E+02 -.265E+01 0.315E+01   0.489E+00 0.496E+00 -.224E+00   -.445E-04 0.158E-05 -.203E-04
   -.903E+01 0.848E+01 -.207E+00   0.981E+01 -.888E+01 0.204E+00   -.600E+00 0.515E+00 0.222E+00   -.116E-04 -.113E-04 -.271E-04
   -.207E+02 0.114E+02 0.198E+01   0.208E+02 -.115E+02 -.245E+01   -.331E-03 -.251E+00 0.497E+00   0.621E-04 0.134E-03 0.415E-04
   -.270E+02 0.274E+02 0.301E+02   0.273E+02 -.290E+02 -.318E+02   -.659E-01 0.135E+01 0.128E+01   0.636E-04 -.281E-04 0.100E-03
   0.249E+01 0.590E+01 0.145E+02   -.175E+01 -.551E+01 -.138E+02   -.951E+00 -.637E+00 -.771E+00   0.228E-04 0.255E-04 0.359E-04
   -.127E+02 0.278E+01 -.727E+01   0.123E+02 -.370E+01 0.723E+01   0.418E+00 0.931E+00 0.218E+00   0.554E-04 0.666E-05 -.261E-04
   0.377E+01 0.141E+02 0.621E+01   -.352E+01 -.141E+02 -.841E+01   -.344E+00 -.308E-01 0.189E+01   -.524E-05 -.215E-04 0.150E-04
   -.355E+01 -.235E+01 -.282E+01   0.425E+01 0.263E+01 0.306E+01   -.646E+00 -.429E+00 -.649E-01   -.415E-04 0.235E-06 -.119E-04
   -.124E+02 0.178E+02 -.477E+01   0.131E+02 -.194E+02 0.520E+01   -.754E+00 0.123E+01 -.241E+00   0.446E-04 0.310E-05 -.190E-04
 -----------------------------------------------------------------------------------------------
   0.861E+00 0.739E+00 0.385E+01   0.870E-12 0.409E-12 0.298E-12   -.144E+00 -.123E+01 -.252E+01   0.828E-03 -.633E-03 -.129E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39983      0.02072     -0.05073        -0.048606      0.054698      0.074893
      8.06815      2.72875     -0.07528         0.092077     -0.160725      0.070013
      8.08929      0.01585      2.58850        -0.031126      0.079092      0.127602
      0.04276      0.05196     10.65116        -0.216542      0.153139      0.115276
      2.70210      2.73094      0.00159        -0.002818     -0.154472     -0.006734
      5.37218      5.38367      0.03577         0.123208     -0.075051     -0.032879
      8.07949      8.08474     10.69007        -0.160933      0.271464     -0.015396
      2.70324      0.00001      2.63850         0.068091      0.434447      0.365323
      5.44202      2.60032      2.59145        -0.067368     -0.002983      0.114417
      8.07889      5.38820      2.65946        -0.606790     -0.155992     -0.025535
      5.38622     10.72687      5.32443        -0.217497      0.210906      0.057383
      8.02356      2.69750      5.29104        -0.092192     -0.017505      0.329935
      8.06614      0.03671      7.95589         0.022354      0.187071      0.055711
      0.03985      5.43382      0.05875        -0.425472     -0.817414     -0.590070
      2.71641      8.04740      0.08273         0.336674      0.471093     -0.483232
      0.04745      2.70690      2.63864        -0.033849     -0.091383      0.212913
      2.60526      5.46949      2.81149         0.347776     -0.480688     -0.184105
      5.39708      8.03337      2.67954         0.040418      0.223745      0.357237
     -0.02397      0.04242      5.29976         0.219175      0.278663      0.108496
      2.60752      2.63063      5.42636        -0.031947      0.014963     -0.062327
      5.43270      5.46742      5.47437        -0.063284     -0.138598     -0.286702
      8.07110      8.07907      5.31468        -0.450676      0.156608      0.235723
      2.70854      0.05357      8.08596         0.048548      0.013764     -0.397302
      5.35509      2.71647      8.00033         0.083035     -0.086574     -0.140244
      8.03030      5.40667      8.08431         0.115997     -0.231507     -0.355657
     -0.00125      8.07695      2.65484        -0.399622      0.931936      0.611336
     -0.08195      5.43382      5.41480         0.377259     -0.638750      0.277297
      2.63750      8.14293      5.43853         0.630024     -0.032306     -0.019199
     -0.01678      2.75594      8.02981         0.006079     -0.079978     -0.113831
      2.64907      5.42432      8.09320         0.175536     -0.249143     -0.218186
      5.38957      8.09889      8.09124        -0.220754     -0.002077     -0.392692
      0.02294      8.09475      8.06736        -0.252088      0.289844     -0.054126
      9.33466      4.08854      4.09184        -0.042517      0.021388     -0.286115
      1.20759      6.83057      4.22794         0.541607     -0.106101     -0.620816
      1.27414      4.10817      6.75349         0.053595      0.178738      0.217683
      6.74818      6.60901      3.99287         0.135823      0.439693     -0.102273
      9.37572      9.46297      3.96733         0.186576     -0.268244     -0.096553
      1.37092      1.34296      3.95683        -0.188279     -0.136161     -0.065920
      6.68537      4.05666      6.67539         0.342497     -0.262366      0.282758
      9.36570      6.76468      6.70933         0.184450     -0.063720     -0.160709
      1.32219      9.50606      6.73330         0.213021     -0.464141     -0.309392
      9.35821      4.02773      9.43803         0.106303      0.367327     -0.089273
      1.35740      6.76579      9.49140         0.007076     -0.003196      0.010739
      1.42099      4.01982      1.36420        -0.213923      0.163040     -0.216935
      4.03650      9.47004      3.96687        -0.198172     -0.108751      0.288247
      6.74729      1.21402      3.97050         0.275558      0.269839      0.027718
      4.03768      6.72225      6.92263        -0.280944      0.287338     -0.225137
      6.70778      9.40813      6.64871         0.103671      0.074698      0.121436
      9.39505      1.41117      6.57555        -0.259734     -0.125080      0.022772
      3.97982      4.06409      9.29460         0.108691     -0.026010      0.188577
      6.70581      6.76759      9.37597         0.152357     -0.056593      0.202219
      9.45454      9.40463      9.32236        -0.179444     -0.039959      0.084514
      1.38114      1.43018      9.32556         0.024611     -0.142123      0.269695
      6.84605      4.09539      1.24577        -0.173808     -0.025929      0.152344
      9.38343      6.80414      1.28122         0.008199     -0.251164      0.338310
      1.39540      9.39388      1.31787        -0.099223     -0.031170      0.129371
      4.01806      1.35349      6.75363         0.058457     -0.044634      0.073750
      4.08414      9.43198      9.37493        -0.129327     -0.069050      0.163240
      6.74542      1.40835      9.30869        -0.125057     -0.103056      0.046405
      4.03045      6.70619      1.51769         0.078225      0.212724     -0.762294
      6.76623      9.44151      1.28159        -0.047659     -0.128661     -0.010192
      9.39183      1.40825      1.18768         0.055013     -0.055105      0.317386
      4.00404      1.28782      1.35422        -0.000143     -0.114041     -0.400865
      6.70517      1.39522      1.26957         0.210930     -0.316237     -0.136061
      9.48971      4.07748      1.38985        -0.060935      0.263969     -0.030366
      9.42921      1.39424      3.88531        -0.204748      0.062003      0.181935
      1.32499      1.34552      1.26623         0.184648      0.099831      0.144103
      4.16880      3.93460      1.33444        -0.515310      0.604387      0.140540
      6.71195      6.75824      1.31125         0.046874     -0.065989     -0.011336
      9.43189      9.49804      1.25661         0.123449     -0.536862      0.186239
      4.06376      1.48088      4.05868        -0.073120      0.170837     -0.161960
      6.56181      3.91522      3.93762         0.194475      0.528118      0.504093
      9.33279      6.77100      3.98515         0.476770     -0.134687     -0.105364
      6.69244      1.35018      6.64640         0.105261      0.210061     -0.071144
      9.32467      4.06391      6.77354         0.081863      0.166126     -0.306018
      9.43109      1.35009      9.24442        -0.083393     -0.055394      0.234767
      1.25577      6.75038      1.45915         0.521535     -0.075663     -0.271830
      4.10618      9.36889      1.29937        -0.248890     -0.047594      0.050298
      1.32579      3.98415      4.12970         0.050341      0.487768     -0.387260
      4.11779      6.80562      4.27017        -0.953631     -0.167553     -0.651815
      6.72482      9.30662      3.97408        -0.038701      0.127427     -0.007220
      1.31677      1.41305      6.67088        -0.056656     -0.231443      0.146851
      3.98106      4.04813      6.46228         0.027307      0.045192      0.369574
      6.71537      6.75857      6.70413         0.170191      0.087484      0.197811
      9.38766      9.44940      6.63416         0.064518     -0.131697      0.094085
      4.06159      1.39100      9.41559         0.005414     -0.000474      0.023515
      6.65040      4.07641      9.33447         0.068453      0.077963      0.124843
      9.40049      6.70092      9.36040         0.100015      0.194460      0.252768
      1.33747      9.46399      4.00542         0.094326     -0.473502      0.104411
      1.31935      6.80214      6.82990         0.209248     -0.049794     -0.249466
      4.05023      9.44324      6.70997        -0.349931     -0.349315     -0.215743
      1.30365      4.08636      9.41367         0.131360      0.148343      0.216776
      4.04478      6.73576      9.55260        -0.140386      0.040385     -0.022261
      6.76926      9.46526      9.32728        -0.043765     -0.209001      0.167140
      1.41831      9.45657      9.38609        -0.159699     -0.214965      0.162067
 -----------------------------------------------------------------------------------
    total drift:                                0.010709      0.007825     -0.030544


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1019.76243140 eV

  energy  without entropy=    -1019.76243140  energy(sigma->0) =    -1019.76243140

 d Force = 0.4639542E+00[ 0.354E+00, 0.574E+00]  d Energy = 0.4644406E+00-0.486E-03
 d Force = 0.2872211E+02[ 0.265E+02, 0.309E+02]  d Ewald  = 0.2872564E+02-0.353E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9753: real time      3.9770


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.464441  1 .order   -0.463954   -0.574333   -0.353575
  (g-gl).g = 0.163E+01      g.g   = 0.156E+01  gl.gl    = 0.220E+01
 g(Force)  = 0.156E+01   g(Stress)= 0.000E+00 ortho     = 0.104E-01
 gamma     =   0.74149
 trial     =   0.36530
 opt step  =   0.95037  (harmonic =   0.95037) maximal distance =0.09164336
 next E    = -1020.045097   (d E  =  -0.74711)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0274: real time      0.1727
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64570.38 KBytes
  max/ min on nodes  :       4809.88       3680.81

    ORTHCH:  cpu time      0.2128: real time      0.2128
     LOOP+:  cpu time   1274.6505: real time   1276.0666


--------------------------------------- Ionic step       27  -------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2676: real time      0.2677
    SETDIJ:  cpu time      3.7086: real time      3.7103
     EDDAV:  cpu time     26.1524: real time     26.1706
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.2087: real time     30.2287

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.3627564E+01  (-0.2194044E+02)
 number of electron     762.0000077 magnetization       0.0000000
 augmentation part      -16.5276324 magnetization      -0.1997536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10739.19263437
  -exchange      EXHF   =      2068.70442908
  -V(xc)+E(xc)   XCENC  =      1528.27418127
  PAW double counting   =     61155.86422058   -60546.63798407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.93402853
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1016.13486365 eV

  energy without entropy =    -1016.13486365  energy(sigma->0) =    -1016.13486365
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2963
    SETDIJ:  cpu time      3.6938: real time      3.6956
     EDDAV:  cpu time     27.5092: real time     27.5276
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5643: real time     31.5995

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.3662065E+01  (-0.1682185E+01)
 number of electron     762.0000085 magnetization       0.0000000
 augmentation part      -16.5268202 magnetization      -0.2087195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10734.07430140
  -exchange      EXHF   =      2068.22498485
  -V(xc)+E(xc)   XCENC  =      1527.97442116
  PAW double counting   =     61172.04969617   -60562.72750474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4701.03117749
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.79692906 eV

  energy without entropy =    -1019.79692906  energy(sigma->0) =    -1019.79692906
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2949
    SETDIJ:  cpu time      3.7054: real time      3.7071
     EDDAV:  cpu time     27.8086: real time     27.8269
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8752: real time     31.9088

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.2532325E+00  (-0.1526909E+00)
 number of electron     762.0000090 magnetization       0.0000000
 augmentation part      -16.4693864 magnetization      -0.2018660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10737.57794807
  -exchange      EXHF   =      2069.80005657
  -V(xc)+E(xc)   XCENC  =      1528.22468612
  PAW double counting   =     61150.98528914   -60541.51850236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4699.75069537
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.05016157 eV

  energy without entropy =    -1020.05016157  energy(sigma->0) =    -1020.05016157
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2943
    SETDIJ:  cpu time      3.7024: real time      3.7041
     EDDAV:  cpu time     28.0616: real time     28.0799
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1241: real time     32.1579

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) : 0.1292597E-01  (-0.3588927E-01)
 number of electron     762.0000093 magnetization       0.0000000
 augmentation part      -16.4562272 magnetization      -0.1948037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10738.57680721
  -exchange      EXHF   =      2069.30340043
  -V(xc)+E(xc)   XCENC  =      1528.26979579
  PAW double counting   =     61130.87675862   -60521.47315324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4698.22418239
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.03723561 eV

  energy without entropy =    -1020.03723561  energy(sigma->0) =    -1020.03723561
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2940
    SETDIJ:  cpu time      3.7094: real time      3.7111
     EDDAV:  cpu time     28.0032: real time     28.0211
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0709: real time     32.1050

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.3309423E-02  (-0.1410767E-01)
 number of electron     762.0000094 magnetization       0.0000000
 augmentation part      -16.4720375 magnetization      -0.1906736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10738.37993435
  -exchange      EXHF   =      2069.07418339
  -V(xc)+E(xc)   XCENC  =      1528.24078988
  PAW double counting   =     61118.95375047   -60509.65425835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4698.06202847
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04054503 eV

  energy without entropy =    -1020.04054503  energy(sigma->0) =    -1020.04054503
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.6918: real time      3.6938
     EDDAV:  cpu time     28.2956: real time     28.3146
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.3618: real time     32.3828

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.1581931E-02  (-0.5123881E-02)
 number of electron     762.0000095 magnetization       0.0000000
 augmentation part      -16.4714871 magnetization      -0.1888088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10738.92525216
  -exchange      EXHF   =      2069.30097687
  -V(xc)+E(xc)   XCENC  =      1528.27449303
  PAW double counting   =     61110.82186527   -60501.53930015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.76186222
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04212696 eV

  energy without entropy =    -1020.04212696  energy(sigma->0) =    -1020.04212696
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2960
    SETDIJ:  cpu time      3.6942: real time      3.6956
     EDDAV:  cpu time     28.3119: real time     28.3329
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3661: real time     32.4056

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.1360599E-02  (-0.2021234E-02)
 number of electron     762.0000096 magnetization       0.0000000
 augmentation part      -16.4718463 magnetization      -0.1876136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10738.96016282
  -exchange      EXHF   =      2069.21105826
  -V(xc)+E(xc)   XCENC  =      1528.27175141
  PAW double counting   =     61106.12290731   -60496.85594519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.62004891
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04348756 eV

  energy without entropy =    -1020.04348756  energy(sigma->0) =    -1020.04348756
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2954
    SETDIJ:  cpu time      3.7233: real time      3.7252
     EDDAV:  cpu time     28.3332: real time     28.3533
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.4158: real time     32.4530

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.4898358E-03  (-0.7344347E-03)
 number of electron     762.0000096 magnetization       0.0000000
 augmentation part      -16.4717243 magnetization      -0.1868355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10739.07023920
  -exchange      EXHF   =      2069.23602052
  -V(xc)+E(xc)   XCENC  =      1528.27703849
  PAW double counting   =     61103.48093011   -60494.22407563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.53060408
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04397740 eV

  energy without entropy =    -1020.04397740  energy(sigma->0) =    -1020.04397740
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2964
    SETDIJ:  cpu time      3.6978: real time      3.6997
     EDDAV:  cpu time     28.1081: real time     28.1280
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.1649: real time     32.2027

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.2196245E-03  (-0.3206891E-03)
 number of electron     762.0000096 magnetization       0.0000000
 augmentation part      -16.4735695 magnetization      -0.1862311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10739.08122364
  -exchange      EXHF   =      2069.21540959
  -V(xc)+E(xc)   XCENC  =      1528.27524975
  PAW double counting   =     61101.75659540   -60492.50673535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.49044515
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04419702 eV

  energy without entropy =    -1020.04419702  energy(sigma->0) =    -1020.04419702
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2964
    SETDIJ:  cpu time      3.6963: real time      3.6977
     EDDAV:  cpu time     28.3379: real time     28.3582
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.3936: real time     32.4313

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) :-0.8981856E-04  (-0.1354884E-03)
 number of electron     762.0000097 magnetization       0.0000000
 augmentation part      -16.4732278 magnetization      -0.1860142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10739.13805367
  -exchange      EXHF   =      2069.23654879
  -V(xc)+E(xc)   XCENC  =      1528.27859287
  PAW double counting   =     61100.86917671   -60491.62055694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.45694698
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04428684 eV

  energy without entropy =    -1020.04428684  energy(sigma->0) =    -1020.04428684
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2960: real time      0.2961
    SETDIJ:  cpu time      3.6980: real time      3.6998
     EDDAV:  cpu time     28.2611: real time     28.2793
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3354: real time     32.3555

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.4533231E-04  (-0.6107020E-04)
 number of electron     762.0000097 magnetization       0.0000000
 augmentation part      -16.4740277 magnetization      -0.1859143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10739.12641771
  -exchange      EXHF   =      2069.21878563
  -V(xc)+E(xc)   XCENC  =      1528.27644562
  PAW double counting   =     61100.22773336   -60490.98069605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.44713541
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04433217 eV

  energy without entropy =    -1020.04433217  energy(sigma->0) =    -1020.04433217
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2823: real time      0.2955
    SETDIJ:  cpu time      3.7020: real time      3.7038
     EDDAV:  cpu time     28.1784: real time     28.1962
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2415: real time     32.2743

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.1908000E-04  (-0.2785296E-04)
 number of electron     762.0000097 magnetization       0.0000000
 augmentation part      -16.4739102 magnetization      -0.1858942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10739.14993045
  -exchange      EXHF   =      2069.23058112
  -V(xc)+E(xc)   XCENC  =      1528.27784848
  PAW double counting   =     61099.97940417   -60490.73172773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.43747923
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04435125 eV

  energy without entropy =    -1020.04435125  energy(sigma->0) =    -1020.04435125
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2968
    SETDIJ:  cpu time      3.7048: real time      3.7060
     EDDAV:  cpu time     27.8279: real time     27.8469
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9073: real time     31.9282

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.1019346E-04  (-0.1369306E-04)
 number of electron     762.0000097 magnetization       0.0000000
 augmentation part      -16.4741167 magnetization      -0.1858692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10739.14682594
  -exchange      EXHF   =      2069.22346163
  -V(xc)+E(xc)   XCENC  =      1528.27709997
  PAW double counting   =     61099.73427297   -60490.48631385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.43300862
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04436144 eV

  energy without entropy =    -1020.04436144  energy(sigma->0) =    -1020.04436144
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2970
    SETDIJ:  cpu time      3.7044: real time      3.7057
     EDDAV:  cpu time     27.4633: real time     27.4818
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0940: real time      0.0940
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5432: real time     31.5809

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.4734975E-05  (-0.6476792E-05)
 number of electron     762.0000097 magnetization       0.0000000
 augmentation part      -16.4741087 magnetization      -0.1858290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10739.14812940
  -exchange      EXHF   =      2069.22585619
  -V(xc)+E(xc)   XCENC  =      1528.27719435
  PAW double counting   =     61099.65371749   -60490.40549742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.43445978
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04436618 eV

  energy without entropy =    -1020.04436618  energy(sigma->0) =    -1020.04436618
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2955
    SETDIJ:  cpu time      3.6976: real time      3.6995
     EDDAV:  cpu time     26.9578: real time     26.9766
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0165: real time     31.0510

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.2794154E-05  (-0.3330576E-05)
 number of electron     762.0000097 magnetization       0.0000000
 augmentation part      -16.4741237 magnetization      -0.1858083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10739.15213410
  -exchange      EXHF   =      2069.22569258
  -V(xc)+E(xc)   XCENC  =      1528.27722554
  PAW double counting   =     61099.56335531   -60490.31473713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.43072357
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04436897 eV

  energy without entropy =    -1020.04436897  energy(sigma->0) =    -1020.04436897
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2963
    SETDIJ:  cpu time      3.6997: real time      3.7016
     EDDAV:  cpu time     26.3596: real time     26.3772
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.4192: real time     30.4537

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.1523852E-05  (-0.1833421E-05)
 number of electron     762.0000097 magnetization       0.0000000
 augmentation part      -16.4741183 magnetization      -0.1857878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10739.15180762
  -exchange      EXHF   =      2069.22533813
  -V(xc)+E(xc)   XCENC  =      1528.27715389
  PAW double counting   =     61099.54421471   -60490.29549531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.43072668
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04437050 eV

  energy without entropy =    -1020.04437050  energy(sigma->0) =    -1020.04437050
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2936
    SETDIJ:  cpu time      3.7045: real time      3.7058
     EDDAV:  cpu time     25.5685: real time     25.5858
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.6315: real time     29.6641

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1152057E-05  (-0.1068938E-05)
 number of electron     762.0000097 magnetization       0.0000000
 augmentation part      -16.4741210 magnetization      -0.1857716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10739.15333812
  -exchange      EXHF   =      2069.22544583
  -V(xc)+E(xc)   XCENC  =      1528.27715940
  PAW double counting   =     61099.51201313   -60490.26316677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.42943751
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04437165 eV

  energy without entropy =    -1020.04437165  energy(sigma->0) =    -1020.04437165
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2963: real time      0.2965
    SETDIJ:  cpu time      3.6995: real time      3.7014
     EDDAV:  cpu time     25.4751: real time     25.4930
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.4721: real time     29.4921

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.9971836E-06  (-0.7614363E-06)
 number of electron     762.0000097 magnetization       0.0000000
 augmentation part      -16.4741210 magnetization      -0.1857716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.32600561
  -Hartree energ DENC   =    -10739.15444294
  -exchange      EXHF   =      2069.22562179
  -V(xc)+E(xc)   XCENC  =      1528.27720137
  PAW double counting   =     61099.50081996   -60490.25189822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.42862699
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.04437265 eV

  energy without entropy =    -1020.04437265  energy(sigma->0) =    -1020.04437265
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6914       2 -73.5348       3 -73.6572       4 -73.5406       5 -73.6686
       6 -73.6463       7 -73.6744       8 -73.5482       9 -73.0437      10 -73.5365
      11 -73.7609      12 -73.8728      13 -73.7352      14 -73.6384      15 -73.5633
      16 -73.6026      17 -69.9924      18 -73.5971      19 -73.5591      20 -73.1016
      21 -72.6186      22 -73.5852      23 -73.5506      24 -73.8213      25 -73.6634
      26 -73.6949      27 -73.7075      28 -73.6763      29 -73.5420      30 -73.6041
      31 -73.6487      32 -73.4820      33 -61.2801      34 -61.3378      35 -61.1921
      36 -61.1858      37 -61.2443      38 -61.1982      39 -61.4083      40 -61.2439
      41 -61.1082      42 -61.2291      43 -61.2259      44 -61.1951      45 -61.1905
      46 -61.4093      47 -61.1730      48 -61.2886      49 -61.2621      50 -61.3042
      51 -61.3285      52 -61.2975      53 -61.1700      54 -61.2270      55 -61.2947
      56 -61.1587      57 -61.4085      58 -61.2144      59 -61.2093      60 -61.1977
      61 -61.2781      62 -61.1278      63 -61.3180      64 -61.4684      65 -61.1647
      66 -61.2715      67 -61.1904      68 -61.2376      69 -61.1738      70 -61.2432
      71 -61.3094      72 -61.3398      73 -61.2743      74 -61.4626      75 -61.2618
      76 -61.2168      77 -61.6827      78 -61.1628      79 -61.1797      80 -61.0956
      81 -61.2662      82 -61.2200      83 -61.3522      84 -61.3764      85 -61.1892
      86 -61.3212      87 -61.2428      88 -61.2010      89 -61.0997      90 -61.2813
      91 -61.2294      92 -61.1486      93 -61.1722      94 -61.3986      95 -61.0573



 E-fermi :   7.5840     XC(G=0):  -9.3699     alpha+bet :-16.8580

 Fermi energy:         7.8017981926

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5454      1.00000
      2     -30.4575      1.00000
      3     -30.4337      1.00000
      4     -30.3950      1.00000
      5     -30.3697      1.00000
      6     -30.3528      1.00000
      7     -30.3406      1.00000
      8     -30.3305      1.00000
      9     -30.3188      1.00000
     10     -30.3111      1.00000
     11     -30.2846      1.00000
     12     -30.2810      1.00000
     13     -30.2729      1.00000
     14     -30.2620      1.00000
     15     -30.2592      1.00000
     16     -30.2438      1.00000
     17     -30.2375      1.00000
     18     -30.2328      1.00000
     19     -30.2092      1.00000
     20     -30.2069      1.00000
     21     -30.1946      1.00000
     22     -30.1835      1.00000
     23     -30.1704      1.00000
     24     -30.1562      1.00000
     25     -30.1456      1.00000
     26     -30.1351      1.00000
     27     -30.1271      1.00000
     28     -30.1008      1.00000
     29     -30.0671      1.00000
     30     -30.0453      1.00000
     31     -29.8302      1.00000
     32     -28.1544      1.00000
     33     -16.0979      1.00000
     34     -16.0612      1.00000
     35     -16.0590      1.00000
     36     -15.7986      1.00000
     37     -15.7151      1.00000
     38     -15.7073      1.00000
     39     -15.6892      1.00000
     40     -15.5063      1.00000
     41     -15.3682      1.00000
     42     -15.3517      1.00000
     43     -15.3348      1.00000
     44     -15.3026      1.00000
     45     -15.2811      1.00000
     46     -15.2722      1.00000
     47     -15.2331      1.00000
     48     -15.2288      1.00000
     49     -15.2234      1.00000
     50     -15.2021      1.00000
     51     -15.1914      1.00000
     52     -15.1719      1.00000
     53     -15.1630      1.00000
     54     -15.1539      1.00000
     55     -15.1491      1.00000
     56     -15.1374      1.00000
     57     -15.1321      1.00000
     58     -15.1121      1.00000
     59     -15.1028      1.00000
     60     -15.0912      1.00000
     61     -15.0603      1.00000
     62     -15.0512      1.00000
     63     -15.0447      1.00000
     64     -15.0208      1.00000
     65     -14.9982      1.00000
     66     -14.9720      1.00000
     67     -14.9460      1.00000
     68     -14.9033      1.00000
     69     -14.6427      1.00000
     70     -14.5345      1.00000
     71     -14.4399      1.00000
     72     -14.4146      1.00000
     73     -14.3909      1.00000
     74     -14.3722      1.00000
     75     -14.3498      1.00000
     76     -14.3269      1.00000
     77     -14.3191      1.00000
     78     -14.3024      1.00000
     79     -14.2714      1.00000
     80     -14.2403      1.00000
     81     -13.8510      1.00000
     82     -13.2831      1.00000
     83     -13.2122      1.00000
     84     -13.2043      1.00000
     85     -13.1873      1.00000
     86     -13.1732      1.00000
     87     -13.1598      1.00000
     88     -13.1585      1.00000
     89     -12.9762      1.00000
     90     -12.8902      1.00000
     91     -12.8355      1.00000
     92     -12.8119      1.00000
     93     -12.7914      1.00000
     94     -12.7508      1.00000
     95     -12.4839      1.00000
     96     -12.0422      1.00000
     97     -12.0393      1.00000
     98     -12.0287      1.00000
     99     -12.0191      1.00000
    100     -12.0101      1.00000
    101     -11.9994      1.00000
    102     -11.9840      1.00000
    103     -11.9719      1.00000
    104     -11.9633      1.00000
    105     -11.8981      1.00000
    106     -11.8627      1.00000
    107     -11.8195      1.00000
    108     -11.7240      1.00000
    109     -11.7014      1.00000
    110     -11.6900      1.00000
    111     -11.6836      1.00000
    112     -11.6706      1.00000
    113     -11.6591      1.00000
    114     -11.6527      1.00000
    115     -11.6357      1.00000
    116     -11.6317      1.00000
    117     -11.6221      1.00000
    118     -11.6095      1.00000
    119     -11.6047      1.00000
    120     -11.6031      1.00000
    121     -11.6005      1.00000
    122     -11.5870      1.00000
    123     -11.5756      1.00000
    124     -11.5692      1.00000
    125     -11.5648      1.00000
    126     -11.5584      1.00000
    127     -11.5499      1.00000
    128     -11.5406      1.00000
    129     -11.5308      1.00000
    130     -11.5251      1.00000
    131     -11.5137      1.00000
    132     -11.5108      1.00000
    133     -11.4957      1.00000
    134     -11.4903      1.00000
    135     -11.4742      1.00000
    136     -11.4334      1.00000
    137     -11.3201      1.00000
    138     -11.3034      1.00000
    139     -11.2802      1.00000
    140     -10.9799      1.00000
    141     -10.9294      1.00000
    142     -10.7972      1.00000
    143     -10.4796      1.00000
    144     -10.0756      1.00000
    145     -10.0617      1.00000
    146     -10.0547      1.00000
    147     -10.0391      1.00000
    148     -10.0110      1.00000
    149      -9.9971      1.00000
    150      -9.9886      1.00000
    151      -9.9758      1.00000
    152      -9.9248      1.00000
    153      -9.8772      1.00000
    154      -9.8694      1.00000
    155      -9.7594      1.00000
    156      -9.6364      1.00000
    157      -9.5807      1.00000
    158      -9.5756      1.00000
    159      -9.5458      1.00000
    160      -9.5287      1.00000
    161      -9.5238      1.00000
    162      -9.5009      1.00000
    163      -9.4978      1.00000
    164      -9.4686      1.00000
    165      -9.4265      1.00000
    166      -9.4180      1.00000
    167      -9.3583      1.00000
    168      -9.3375      1.00000
    169      -9.3277      1.00000
    170      -9.3018      1.00000
    171      -9.2754      1.00000
    172      -9.2503      1.00000
    173      -9.2394      1.00000
    174      -9.2153      1.00000
    175      -9.2064      1.00000
    176      -9.2023      1.00000
    177      -9.1658      1.00000
    178      -9.1487      1.00000
    179      -9.1279      1.00000
    180      -9.1120      1.00000
    181      -9.0947      1.00000
    182      -9.0033      1.00000
    183      -8.9380      1.00000
    184      -8.8787      1.00000
    185      -8.6134      1.00000
    186      -8.4990      1.00000
    187      -8.4779      1.00000
    188      -8.4543      1.00000
    189      -7.7936      1.00000
    190      -7.7108      1.00000
    191      -7.6939      1.00000
    192       0.2570      1.00000
    193       0.2615      1.00000
    194       0.2662      1.00000
    195       0.2813      1.00000
    196       0.2848      1.00000
    197       0.2961      1.00000
    198       1.1486      1.00000
    199       1.1528      1.00000
    200       1.2020      1.00000
    201       1.2118      1.00000
    202       1.2235      1.00000
    203       1.2332      1.00000
    204       1.2473      1.00000
    205       1.2530      1.00000
    206       1.2682      1.00000
    207       1.2794      1.00000
    208       1.2965      1.00000
    209       1.3078      1.00000
    210       1.3121      1.00000
    211       1.3226      1.00000
    212       1.3309      1.00000
    213       1.3420      1.00000
    214       1.3519      1.00000
    215       1.3673      1.00000
    216       1.3727      1.00000
    217       1.3793      1.00000
    218       1.3875      1.00000
    219       1.4053      1.00000
    220       1.4081      1.00000
    221       1.4376      1.00000
    222       1.4696      1.00000
    223       1.4781      1.00000
    224       1.5673      1.00000
    225       1.5727      1.00000
    226       1.5813      1.00000
    227       1.5980      1.00000
    228       1.6207      1.00000
    229       1.6294      1.00000
    230       1.6461      1.00000
    231       1.6541      1.00000
    232       1.6619      1.00000
    233       1.6682      1.00000
    234       1.6725      1.00000
    235       1.6763      1.00000
    236       1.6873      1.00000
    237       1.6987      1.00000
    238       1.7113      1.00000
    239       1.7178      1.00000
    240       1.7297      1.00000
    241       1.7351      1.00000
    242       1.7498      1.00000
    243       1.7770      1.00000
    244       1.7787      1.00000
    245       1.7933      1.00000
    246       1.8261      1.00000
    247       1.8428      1.00000
    248       1.8661      1.00000
    249       1.8977      1.00000
    250       1.9059      1.00000
    251       1.9371      1.00000
    252       1.9530      1.00000
    253       1.9633      1.00000
    254       2.0118      1.00000
    255       2.0193      1.00000
    256       2.0365      1.00000
    257       2.0647      1.00000
    258       2.1170      1.00000
    259       2.1355      1.00000
    260       2.1462      1.00000
    261       2.1635      1.00000
    262       2.1837      1.00000
    263       2.2085      1.00000
    264       2.2163      1.00000
    265       2.2539      1.00000
    266       2.4732      1.00000
    267       2.4880      1.00000
    268       2.5044      1.00000
    269       2.5119      1.00000
    270       2.5301      1.00000
    271       2.5468      1.00000
    272       2.5585      1.00000
    273       2.5674      1.00000
    274       2.5908      1.00000
    275       2.6449      1.00000
    276       2.6936      1.00000
    277       2.7295      1.00000
    278       2.8570      1.00000
    279       2.9337      1.00000
    280       2.9594      1.00000
    281       2.9872      1.00000
    282       3.0113      1.00000
    283       3.0222      1.00000
    284       3.0294      1.00000
    285       3.0451      1.00000
    286       3.0507      1.00000
    287       3.0784      1.00000
    288       3.1059      1.00000
    289       3.1216      1.00000
    290       3.1323      1.00000
    291       3.1435      1.00000
    292       3.1539      1.00000
    293       3.1628      1.00000
    294       3.1744      1.00000
    295       3.1878      1.00000
    296       3.2048      1.00000
    297       3.2221      1.00000
    298       3.2445      1.00000
    299       3.2700      1.00000
    300       3.2826      1.00000
    301       3.2935      1.00000
    302       3.3073      1.00000
    303       3.3084      1.00000
    304       3.3157      1.00000
    305       3.3371      1.00000
    306       3.3434      1.00000
    307       3.3505      1.00000
    308       3.3726      1.00000
    309       3.3808      1.00000
    310       3.3954      1.00000
    311       3.3986      1.00000
    312       3.4097      1.00000
    313       3.4233      1.00000
    314       3.4370      1.00000
    315       3.4562      1.00000
    316       3.4784      1.00000
    317       3.4928      1.00000
    318       3.5050      1.00000
    319       3.5226      1.00000
    320       3.5332      1.00000
    321       3.5419      1.00000
    322       3.5748      1.00000
    323       3.5880      1.00000
    324       3.6031      1.00000
    325       3.6269      1.00000
    326       3.6347      1.00000
    327       3.6574      1.00000
    328       3.6991      1.00000
    329       3.7264      1.00000
    330       3.7341      1.00000
    331       3.7649      1.00000
    332       3.7858      1.00000
    333       3.7972      1.00000
    334       3.8133      1.00000
    335       3.8191      1.00000
    336       3.8435      1.00000
    337       3.8505      1.00000
    338       3.8607      1.00000
    339       3.8735      1.00000
    340       3.8770      1.00000
    341       3.8940      1.00000
    342       3.9111      1.00000
    343       3.9253      1.00000
    344       3.9311      1.00000
    345       3.9409      1.00000
    346       3.9449      1.00000
    347       3.9592      1.00000
    348       3.9740      1.00000
    349       3.9820      1.00000
    350       3.9932      1.00000
    351       4.0353      1.00000
    352       4.0391      1.00000
    353       4.0712      1.00000
    354       4.0954      1.00000
    355       4.1092      1.00000
    356       4.1154      1.00000
    357       4.3144      1.00000
    358       4.3426      1.00000
    359       4.3848      1.00000
    360       4.4111      1.00000
    361       4.4143      1.00000
    362       4.4254      1.00000
    363       4.4461      1.00000
    364       4.4582      1.00000
    365       4.4693      1.00000
    366       4.4854      1.00000
    367       4.4894      1.00000
    368       4.5006      1.00000
    369       4.6404      1.00000
    370       4.6585      1.00000
    371       4.6748      1.00000
    372       4.6968      1.00000
    373       4.7310      1.00000
    374       4.7405      1.00000
    375       4.7570      1.00000
    376       4.7656      1.00000
    377       4.7739      1.00000
    378       4.7864      1.00000
    379       4.7880      1.00000
    380       4.8011      1.00000
    381       7.5658      1.00000
    382       8.3968      0.00000
    383       8.4363      0.00000
    384       8.4936      0.00000
    385       8.5066      0.00000
    386       8.5218      0.00000
    387       8.5465      0.00000
    388       8.5677      0.00000
    389       8.5727      0.00000
    390       8.5810      0.00000
    391       8.5927      0.00000
    392       8.5936      0.00000
    393       8.6131      0.00000
    394       8.6208      0.00000
    395       8.6293      0.00000
    396       8.6319      0.00000
    397       8.6362      0.00000
    398       8.6398      0.00000
    399       8.6504      0.00000
    400       8.6582      0.00000
    401       8.6635      0.00000
    402       8.6688      0.00000
    403       8.6745      0.00000
    404       8.6821      0.00000
    405       8.6897      0.00000
    406       8.7034      0.00000
    407       8.7062      0.00000
    408       8.7145      0.00000
    409       8.7190      0.00000
    410       8.7305      0.00000
    411       8.7372      0.00000
    412       8.7415      0.00000
    413       8.7464      0.00000
    414       8.7507      0.00000
    415       8.7597      0.00000
    416       8.7683      0.00000
    417       8.7717      0.00000
    418       8.7754      0.00000
    419       8.7814      0.00000
    420       8.7822      0.00000
    421       8.7916      0.00000
    422       8.7997      0.00000
    423       8.8050      0.00000
    424       8.8093      0.00000
    425       8.8138      0.00000
    426       8.8176      0.00000
    427       8.8252      0.00000
    428       8.8303      0.00000
    429       8.8335      0.00000
    430       8.8373      0.00000
    431       8.8379      0.00000
    432       8.8424      0.00000
    433       8.8482      0.00000
    434       8.8518      0.00000
    435       8.8535      0.00000
    436       8.8573      0.00000
    437       8.8648      0.00000
    438       8.8655      0.00000
    439       8.8756      0.00000
    440       8.8790      0.00000
    441       8.8857      0.00000
    442       8.8876      0.00000
    443       8.8936      0.00000
    444       8.8960      0.00000
    445       8.9057      0.00000
    446       8.9068      0.00000
    447       8.9108      0.00000
    448       8.9154      0.00000
    449       8.9243      0.00000
    450       8.9320      0.00000
    451       8.9357      0.00000
    452       8.9388      0.00000
    453       8.9444      0.00000
    454       8.9627      0.00000
    455       8.9683      0.00000
    456       8.9727      0.00000
    457       8.9751      0.00000
    458       8.9769      0.00000
    459       8.9857      0.00000
    460       8.9887      0.00000
    461       8.9947      0.00000
    462       8.9997      0.00000
    463       9.0095      0.00000
    464       9.0150      0.00000
 Fermi energy:         7.5840148723

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5417      1.00000
      2     -30.4550      1.00000
      3     -30.4328      1.00000
      4     -30.3934      1.00000
      5     -30.3688      1.00000
      6     -30.3516      1.00000
      7     -30.3406      1.00000
      8     -30.3297      1.00000
      9     -30.3189      1.00000
     10     -30.3104      1.00000
     11     -30.2845      1.00000
     12     -30.2807      1.00000
     13     -30.2725      1.00000
     14     -30.2625      1.00000
     15     -30.2587      1.00000
     16     -30.2430      1.00000
     17     -30.2364      1.00000
     18     -30.2315      1.00000
     19     -30.2086      1.00000
     20     -30.2044      1.00000
     21     -30.1943      1.00000
     22     -30.1818      1.00000
     23     -30.1683      1.00000
     24     -30.1539      1.00000
     25     -30.1460      1.00000
     26     -30.1344      1.00000
     27     -30.1257      1.00000
     28     -30.1000      1.00000
     29     -29.9572      1.00000
     30     -29.9304      1.00000
     31     -29.6511      1.00000
     32     -28.5922      1.00000
     33     -16.0965      1.00000
     34     -16.0607      1.00000
     35     -16.0586      1.00000
     36     -15.7967      1.00000
     37     -15.7136      1.00000
     38     -15.7061      1.00000
     39     -15.6889      1.00000
     40     -15.5032      1.00000
     41     -15.3625      1.00000
     42     -15.3502      1.00000
     43     -15.3331      1.00000
     44     -15.3002      1.00000
     45     -15.2799      1.00000
     46     -15.2688      1.00000
     47     -15.2318      1.00000
     48     -15.2275      1.00000
     49     -15.2218      1.00000
     50     -15.2019      1.00000
     51     -15.1905      1.00000
     52     -15.1717      1.00000
     53     -15.1635      1.00000
     54     -15.1526      1.00000
     55     -15.1477      1.00000
     56     -15.1371      1.00000
     57     -15.1325      1.00000
     58     -15.1112      1.00000
     59     -15.1016      1.00000
     60     -15.0911      1.00000
     61     -15.0606      1.00000
     62     -15.0518      1.00000
     63     -15.0442      1.00000
     64     -15.0201      1.00000
     65     -14.9996      1.00000
     66     -14.9702      1.00000
     67     -14.9501      1.00000
     68     -14.9078      1.00000
     69     -14.6361      1.00000
     70     -14.5326      1.00000
     71     -14.4388      1.00000
     72     -14.4126      1.00000
     73     -14.3890      1.00000
     74     -14.3725      1.00000
     75     -14.3476      1.00000
     76     -14.3257      1.00000
     77     -14.3186      1.00000
     78     -14.3010      1.00000
     79     -14.2765      1.00000
     80     -14.2466      1.00000
     81     -13.8373      1.00000
     82     -13.2852      1.00000
     83     -13.2147      1.00000
     84     -13.2057      1.00000
     85     -13.1899      1.00000
     86     -13.1750      1.00000
     87     -13.1641      1.00000
     88     -13.1601      1.00000
     89     -12.9791      1.00000
     90     -12.8913      1.00000
     91     -12.8365      1.00000
     92     -12.8155      1.00000
     93     -12.7926      1.00000
     94     -12.7516      1.00000
     95     -12.4845      1.00000
     96     -12.0390      1.00000
     97     -12.0307      1.00000
     98     -12.0268      1.00000
     99     -12.0164      1.00000
    100     -12.0038      1.00000
    101     -11.9956      1.00000
    102     -11.9732      1.00000
    103     -11.9679      1.00000
    104     -11.9567      1.00000
    105     -11.8947      1.00000
    106     -11.8629      1.00000
    107     -11.8141      1.00000
    108     -11.7230      1.00000
    109     -11.6992      1.00000
    110     -11.6864      1.00000
    111     -11.6805      1.00000
    112     -11.6656      1.00000
    113     -11.6522      1.00000
    114     -11.6511      1.00000
    115     -11.6327      1.00000
    116     -11.6272      1.00000
    117     -11.6205      1.00000
    118     -11.6023      1.00000
    119     -11.6012      1.00000
    120     -11.5955      1.00000
    121     -11.5941      1.00000
    122     -11.5842      1.00000
    123     -11.5710      1.00000
    124     -11.5686      1.00000
    125     -11.5629      1.00000
    126     -11.5491      1.00000
    127     -11.5402      1.00000
    128     -11.5343      1.00000
    129     -11.5208      1.00000
    130     -11.5140      1.00000
    131     -11.5054      1.00000
    132     -11.5008      1.00000
    133     -11.4810      1.00000
    134     -11.4553      1.00000
    135     -11.4394      1.00000
    136     -11.3804      1.00000
    137     -11.3219      1.00000
    138     -11.2895      1.00000
    139     -11.2496      1.00000
    140     -11.0403      1.00000
    141     -10.9563      1.00000
    142     -10.8738      1.00000
    143     -10.5414      1.00000
    144     -10.0713      1.00000
    145     -10.0566      1.00000
    146     -10.0513      1.00000
    147     -10.0329      1.00000
    148     -10.0064      1.00000
    149      -9.9891      1.00000
    150      -9.9768      1.00000
    151      -9.9669      1.00000
    152      -9.9386      1.00000
    153      -9.8982      1.00000
    154      -9.8898      1.00000
    155      -9.7845      1.00000
    156      -9.6410      1.00000
    157      -9.5836      1.00000
    158      -9.5722      1.00000
    159      -9.5563      1.00000
    160      -9.5286      1.00000
    161      -9.5252      1.00000
    162      -9.4989      1.00000
    163      -9.4931      1.00000
    164      -9.4648      1.00000
    165      -9.4338      1.00000
    166      -9.4162      1.00000
    167      -9.3607      1.00000
    168      -9.3387      1.00000
    169      -9.3257      1.00000
    170      -9.2994      1.00000
    171      -9.2755      1.00000
    172      -9.2532      1.00000
    173      -9.2316      1.00000
    174      -9.2162      1.00000
    175      -9.1942      1.00000
    176      -9.1893      1.00000
    177      -9.1621      1.00000
    178      -9.1438      1.00000
    179      -9.1245      1.00000
    180      -9.0923      1.00000
    181      -9.0873      1.00000
    182      -9.0529      1.00000
    183      -9.0102      1.00000
    184      -8.9616      1.00000
    185      -8.6161      1.00000
    186      -8.4975      1.00000
    187      -8.4917      1.00000
    188      -8.4776      1.00000
    189      -7.7926      1.00000
    190      -7.7156      1.00000
    191      -7.7070      1.00000
    192       0.2558      1.00000
    193       0.2608      1.00000
    194       0.2653      1.00000
    195       0.2799      1.00000
    196       0.2836      1.00000
    197       0.2949      1.00000
    198       1.1484      1.00000
    199       1.1529      1.00000
    200       1.2003      1.00000
    201       1.2098      1.00000
    202       1.2210      1.00000
    203       1.2322      1.00000
    204       1.2446      1.00000
    205       1.2510      1.00000
    206       1.2657      1.00000
    207       1.2758      1.00000
    208       1.2950      1.00000
    209       1.3064      1.00000
    210       1.3109      1.00000
    211       1.3220      1.00000
    212       1.3305      1.00000
    213       1.3410      1.00000
    214       1.3504      1.00000
    215       1.3657      1.00000
    216       1.3719      1.00000
    217       1.3791      1.00000
    218       1.3857      1.00000
    219       1.4034      1.00000
    220       1.4069      1.00000
    221       1.4347      1.00000
    222       1.4691      1.00000
    223       1.4773      1.00000
    224       1.5680      1.00000
    225       1.5714      1.00000
    226       1.5808      1.00000
    227       1.6057      1.00000
    228       1.6207      1.00000
    229       1.6273      1.00000
    230       1.6448      1.00000
    231       1.6540      1.00000
    232       1.6625      1.00000
    233       1.6680      1.00000
    234       1.6710      1.00000
    235       1.6763      1.00000
    236       1.6865      1.00000
    237       1.6980      1.00000
    238       1.7090      1.00000
    239       1.7173      1.00000
    240       1.7281      1.00000
    241       1.7334      1.00000
    242       1.7480      1.00000
    243       1.7761      1.00000
    244       1.7782      1.00000
    245       1.7927      1.00000
    246       1.8262      1.00000
    247       1.8440      1.00000
    248       1.8665      1.00000
    249       1.8957      1.00000
    250       1.9039      1.00000
    251       1.9361      1.00000
    252       1.9521      1.00000
    253       1.9625      1.00000
    254       2.0104      1.00000
    255       2.0176      1.00000
    256       2.0344      1.00000
    257       2.0602      1.00000
    258       2.1176      1.00000
    259       2.1351      1.00000
    260       2.1445      1.00000
    261       2.1617      1.00000
    262       2.1815      1.00000
    263       2.2070      1.00000
    264       2.2136      1.00000
    265       2.2520      1.00000
    266       2.4752      1.00000
    267       2.4886      1.00000
    268       2.5055      1.00000
    269       2.5119      1.00000
    270       2.5283      1.00000
    271       2.5448      1.00000
    272       2.5573      1.00000
    273       2.5666      1.00000
    274       2.5900      1.00000
    275       2.6438      1.00000
    276       2.6938      1.00000
    277       2.7293      1.00000
    278       2.8617      1.00000
    279       2.9330      1.00000
    280       2.9593      1.00000
    281       2.9864      1.00000
    282       3.0102      1.00000
    283       3.0215      1.00000
    284       3.0286      1.00000
    285       3.0428      1.00000
    286       3.0511      1.00000
    287       3.0771      1.00000
    288       3.1046      1.00000
    289       3.1224      1.00000
    290       3.1361      1.00000
    291       3.1431      1.00000
    292       3.1521      1.00000
    293       3.1596      1.00000
    294       3.1729      1.00000
    295       3.1845      1.00000
    296       3.2027      1.00000
    297       3.2208      1.00000
    298       3.2426      1.00000
    299       3.2697      1.00000
    300       3.2824      1.00000
    301       3.2934      1.00000
    302       3.3057      1.00000
    303       3.3072      1.00000
    304       3.3167      1.00000
    305       3.3373      1.00000
    306       3.3415      1.00000
    307       3.3486      1.00000
    308       3.3709      1.00000
    309       3.3803      1.00000
    310       3.3932      1.00000
    311       3.3966      1.00000
    312       3.4083      1.00000
    313       3.4213      1.00000
    314       3.4360      1.00000
    315       3.4545      1.00000
    316       3.4762      1.00000
    317       3.4907      1.00000
    318       3.5031      1.00000
    319       3.5194      1.00000
    320       3.5314      1.00000
    321       3.5399      1.00000
    322       3.5687      1.00000
    323       3.5844      1.00000
    324       3.6011      1.00000
    325       3.6249      1.00000
    326       3.6328      1.00000
    327       3.6556      1.00000
    328       3.6968      1.00000
    329       3.7243      1.00000
    330       3.7312      1.00000
    331       3.7656      1.00000
    332       3.7845      1.00000
    333       3.7962      1.00000
    334       3.8147      1.00000
    335       3.8189      1.00000
    336       3.8429      1.00000
    337       3.8489      1.00000
    338       3.8593      1.00000
    339       3.8722      1.00000
    340       3.8775      1.00000
    341       3.8927      1.00000
    342       3.9140      1.00000
    343       3.9246      1.00000
    344       3.9300      1.00000
    345       3.9394      1.00000
    346       3.9426      1.00000
    347       3.9586      1.00000
    348       3.9734      1.00000
    349       3.9818      1.00000
    350       3.9934      1.00000
    351       4.0327      1.00000
    352       4.0383      1.00000
    353       4.0698      1.00000
    354       4.0960      1.00000
    355       4.1079      1.00000
    356       4.1144      1.00000
    357       4.3145      1.00000
    358       4.3426      1.00000
    359       4.3833      1.00000
    360       4.4051      1.00000
    361       4.4109      1.00000
    362       4.4224      1.00000
    363       4.4446      1.00000
    364       4.4553      1.00000
    365       4.4656      1.00000
    366       4.4839      1.00000
    367       4.4871      1.00000
    368       4.4998      1.00000
    369       4.6395      1.00000
    370       4.6590      1.00000
    371       4.6746      1.00000
    372       4.6964      1.00000
    373       4.7285      1.00000
    374       4.7380      1.00000
    375       4.7553      1.00000
    376       4.7646      1.00000
    377       4.7731      1.00000
    378       4.7827      1.00000
    379       4.7863      1.00000
    380       4.7959      1.00000
    381       7.3367      1.00000
    382       8.4695      0.00000
    383       8.4773      0.00000
    384       8.4982      0.00000
    385       8.5084      0.00000
    386       8.5703      0.00000
    387       8.5765      0.00000
    388       8.5835      0.00000
    389       8.5892      0.00000
    390       8.5968      0.00000
    391       8.6035      0.00000
    392       8.6150      0.00000
    393       8.6281      0.00000
    394       8.6333      0.00000
    395       8.6386      0.00000
    396       8.6388      0.00000
    397       8.6519      0.00000
    398       8.6563      0.00000
    399       8.6681      0.00000
    400       8.6733      0.00000
    401       8.6751      0.00000
    402       8.6817      0.00000
    403       8.6933      0.00000
    404       8.7038      0.00000
    405       8.7052      0.00000
    406       8.7166      0.00000
    407       8.7201      0.00000
    408       8.7349      0.00000
    409       8.7379      0.00000
    410       8.7434      0.00000
    411       8.7472      0.00000
    412       8.7509      0.00000
    413       8.7609      0.00000
    414       8.7708      0.00000
    415       8.7748      0.00000
    416       8.7774      0.00000
    417       8.7829      0.00000
    418       8.7855      0.00000
    419       8.7935      0.00000
    420       8.7998      0.00000
    421       8.8061      0.00000
    422       8.8092      0.00000
    423       8.8145      0.00000
    424       8.8185      0.00000
    425       8.8271      0.00000
    426       8.8308      0.00000
    427       8.8335      0.00000
    428       8.8377      0.00000
    429       8.8418      0.00000
    430       8.8438      0.00000
    431       8.8489      0.00000
    432       8.8538      0.00000
    433       8.8572      0.00000
    434       8.8585      0.00000
    435       8.8656      0.00000
    436       8.8670      0.00000
    437       8.8781      0.00000
    438       8.8803      0.00000
    439       8.8860      0.00000
    440       8.8879      0.00000
    441       8.8950      0.00000
    442       8.8984      0.00000
    443       8.9056      0.00000
    444       8.9086      0.00000
    445       8.9122      0.00000
    446       8.9166      0.00000
    447       8.9273      0.00000
    448       8.9319      0.00000
    449       8.9350      0.00000
    450       8.9389      0.00000
    451       8.9466      0.00000
    452       8.9615      0.00000
    453       8.9669      0.00000
    454       8.9739      0.00000
    455       8.9746      0.00000
    456       8.9769      0.00000
    457       8.9823      0.00000
    458       8.9869      0.00000
    459       8.9919      0.00000
    460       8.9947      0.00000
    461       8.9973      0.00000
    462       9.0070      0.00000
    463       9.0140      0.00000
    464       9.0240      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.764 -16.339   0.009   0.003   0.008  -0.006  -0.002  -0.005
-16.339   8.082  -0.005  -0.002  -0.004   0.004   0.001   0.003
  0.009  -0.005  10.602   0.003  -0.000  -5.317  -0.002  -0.000
  0.003  -0.002   0.003  10.602   0.005  -0.002  -5.317  -0.004
  0.008  -0.004  -0.000   0.005  10.602  -0.000  -0.004  -5.318
 -0.006   0.004  -5.317  -0.002  -0.000  14.043   0.002   0.000
 -0.002   0.001  -0.002  -5.317  -0.004   0.002  14.042   0.003
 -0.005   0.003  -0.000  -0.004  -5.318   0.000   0.003  14.043
 -0.000   0.000   0.003   0.000   0.003  -0.001  -0.000  -0.001
  0.002  -0.001   0.001   0.003   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.002   0.001  -0.001   0.001  -0.001   0.001
  0.003  -0.001   0.000   0.002   0.001  -0.000  -0.001  -0.000
  0.000  -0.000  -0.003  -0.000   0.002   0.001  -0.000  -0.001
 -0.000  -0.000  -0.005  -0.000  -0.005   0.002   0.000   0.003
 -0.003   0.001  -0.002  -0.005  -0.000   0.001   0.003   0.000
 -0.000   0.000   0.003  -0.002   0.002  -0.002   0.001  -0.001
 -0.006   0.002  -0.000  -0.005  -0.002   0.000   0.002   0.001
 -0.000   0.000   0.005   0.000  -0.004  -0.003   0.000   0.002
  0.000  -0.000   0.012   0.001  -0.000  -0.003  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.001   0.001  -0.000   0.001
  0.000  -0.000   0.008  -0.001  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.016   0.000  -0.001   0.005  -0.001
  0.000  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.000   0.000  -0.001  -0.001  -0.012   0.001   0.000   0.003
  0.000  -0.000   0.012   0.001  -0.000  -0.003  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.001   0.001  -0.000   0.001
  0.000  -0.000   0.008  -0.001  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.000  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.000   0.000  -0.001  -0.001  -0.011   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.763 -16.339   0.009   0.003   0.008  -0.006  -0.002  -0.005
-16.339   8.082  -0.005  -0.002  -0.004   0.004   0.001   0.003
  0.009  -0.005  10.601   0.003  -0.000  -5.317  -0.002  -0.000
  0.003  -0.002   0.003  10.602   0.005  -0.002  -5.317  -0.004
  0.008  -0.004  -0.000   0.005  10.602  -0.000  -0.004  -5.318
 -0.006   0.004  -5.317  -0.002  -0.000  14.042   0.002   0.000
 -0.002   0.001  -0.002  -5.317  -0.004   0.002  14.042   0.003
 -0.005   0.003  -0.000  -0.004  -5.318   0.000   0.003  14.043
 -0.000   0.000   0.003   0.000   0.003  -0.001  -0.000  -0.001
  0.002  -0.001   0.001   0.003   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.002   0.001  -0.001   0.001  -0.001   0.001
  0.003  -0.001   0.000   0.002   0.001  -0.000  -0.001  -0.001
  0.000  -0.000  -0.003  -0.000   0.002   0.001  -0.000  -0.001
 -0.000  -0.000  -0.005  -0.000  -0.005   0.002   0.000   0.003
 -0.003   0.001  -0.002  -0.005  -0.000   0.001   0.003   0.000
 -0.000   0.000   0.003  -0.002   0.002  -0.002   0.001  -0.001
 -0.006   0.002  -0.000  -0.005  -0.002   0.000   0.002   0.001
 -0.000   0.000   0.005   0.000  -0.004  -0.003   0.000   0.002
  0.000  -0.000   0.012   0.001  -0.000  -0.003  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.001   0.001  -0.000   0.001
  0.000  -0.000   0.008  -0.001  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.016   0.000  -0.001   0.005  -0.001
  0.000  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.000   0.000  -0.001  -0.001  -0.012   0.001   0.000   0.003
  0.000  -0.000   0.012   0.001  -0.000  -0.003  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.001   0.001  -0.000   0.001
  0.000  -0.000   0.008  -0.001  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.000  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.000   0.000  -0.001  -0.001  -0.011   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.001   0.000   0.001   0.000   0.000   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
 -0.309   0.942   0.008   0.002   0.007  -0.002  -0.001  -0.002  -0.002   0.023  -0.001   0.036   0.002  -0.001   0.006  -0.000
  0.001   0.008   2.060   0.001  -0.000  -0.082  -0.001   0.000   0.004   0.002   0.000  -0.003  -0.001  -0.000  -0.000   0.000
  0.000   0.002   0.001   2.059   0.001  -0.001  -0.082  -0.001  -0.002   0.006  -0.001   0.002  -0.001  -0.000  -0.000  -0.000
  0.001   0.007  -0.000   0.001   2.060   0.000  -0.001  -0.083   0.005  -0.002  -0.002   0.001   0.003  -0.000  -0.000   0.000
  0.000  -0.002  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.001  -0.001  -0.000   0.001  -0.000  -0.000  -0.000  -0.000
  0.000  -0.001  -0.001  -0.082  -0.001   0.001   0.018   0.001   0.001  -0.002   0.000  -0.001   0.000   0.000  -0.000   0.000
  0.000  -0.002   0.000  -0.001  -0.083  -0.000   0.001   0.018  -0.002   0.001   0.000  -0.001  -0.000  -0.000   0.000   0.000
 -0.000  -0.002   0.004  -0.002   0.005  -0.001   0.001  -0.002   0.765   0.040  -0.000   0.026  -0.017   0.150   0.009  -0.000
  0.000   0.023   0.002   0.006  -0.002  -0.001  -0.002   0.001   0.040   0.761   0.010  -0.003   0.004   0.009   0.149   0.002
  0.001  -0.001   0.000  -0.001  -0.002  -0.000   0.000   0.000  -0.000   0.010   0.264  -0.009   0.000  -0.000   0.002   0.047
 -0.000   0.036  -0.003   0.002   0.001   0.001  -0.001  -0.001   0.026  -0.003  -0.009   0.764  -0.002   0.006  -0.001  -0.002
 -0.000   0.002  -0.001  -0.001   0.003  -0.000   0.000  -0.000  -0.017   0.004   0.000  -0.002   0.267  -0.003   0.001   0.000
  0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.150   0.009  -0.000   0.006  -0.003   0.031   0.002  -0.000
  0.000   0.006  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.009   0.149   0.002  -0.001   0.001   0.002   0.031   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.002   0.047  -0.002   0.000  -0.000   0.000   0.008
  0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.006  -0.001  -0.002   0.150  -0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001   0.000  -0.000   0.047  -0.001   0.000   0.000
  0.000   0.039   0.250   0.013  -0.015  -0.161  -0.010   0.012   0.017   0.006  -0.006   0.009   0.016   0.002   0.001  -0.001
 -0.000  -0.050   0.030  -0.003   0.018  -0.034   0.004  -0.023   0.034   0.021   0.034   0.075   0.057   0.006   0.003   0.007
 -0.002   0.034   0.181   0.010  -0.003  -0.122  -0.015   0.001   0.003  -0.006   0.021   0.009  -0.003  -0.000  -0.001   0.003
  0.001  -0.021   0.002  -0.316  -0.020   0.006   0.203   0.021   0.053  -0.030   0.011  -0.018   0.006   0.012  -0.005   0.002
  0.002   0.010  -0.004  -0.004   0.182   0.002  -0.004  -0.123   0.027   0.009   0.007  -0.007   0.005   0.005   0.001   0.001
  0.001  -0.009   0.016   0.007  -0.004  -0.004  -0.002   0.000   0.049   0.009  -0.001   0.007   0.008   0.010   0.002  -0.000
  0.000  -0.018  -0.020  -0.014  -0.240   0.010   0.014   0.159  -0.015   0.070   0.007  -0.019   0.009  -0.002   0.015   0.001
  0.000  -0.045  -0.316  -0.016   0.019   0.184   0.011  -0.013  -0.021  -0.007   0.006  -0.012  -0.018  -0.003  -0.001   0.001
  0.000   0.051  -0.042   0.003  -0.025   0.038  -0.004   0.026  -0.040  -0.026  -0.037  -0.085  -0.063  -0.007  -0.004  -0.007
  0.002  -0.039  -0.231  -0.014   0.003   0.139   0.017  -0.001  -0.005   0.006  -0.024  -0.011   0.003   0.000   0.001  -0.004
 -0.001   0.024  -0.002   0.399   0.028  -0.006  -0.231  -0.024  -0.056   0.036  -0.013   0.022  -0.006  -0.012   0.005  -0.002
 -0.002  -0.013   0.004   0.003  -0.233  -0.002   0.004   0.141  -0.031  -0.011  -0.008   0.006  -0.005  -0.005  -0.002  -0.001
 -0.001   0.010  -0.018  -0.007   0.005   0.004   0.003  -0.001  -0.054  -0.010   0.002  -0.007  -0.009  -0.011  -0.002   0.000
 -0.000   0.023   0.025   0.020   0.305  -0.011  -0.016  -0.181   0.017  -0.076  -0.008   0.023  -0.010   0.002  -0.016  -0.001
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.52     11.00
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.002
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.986     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.846   0.945   0.782   9.605
    2        2.033   5.846   0.970   0.792   9.642
    3        2.032   5.846   0.950   0.786   9.614
    4        2.032   5.847   0.950   0.784   9.613
    5        2.031   5.845   0.939   0.779   9.594
    6        2.031   5.845   0.945   0.781   9.602
    7        2.032   5.846   0.945   0.781   9.604
    8        2.033   5.846   0.957   0.788   9.623
    9        2.043   5.834   0.984   0.863   9.725
   10        2.034   5.847   0.961   0.793   9.635
   11        2.031   5.844   0.935   0.779   9.588
   12        2.029   5.842   0.920   0.771   9.562
   13        2.031   5.845   0.936   0.777   9.588
   14        2.032   5.846   0.952   0.786   9.616
   15        2.032   5.845   0.953   0.793   9.624
   16        2.031   5.845   0.946   0.784   9.606
   17        2.072   5.804   0.681   1.195   9.752
   18        2.031   5.845   0.945   0.785   9.606
   19        2.032   5.847   0.950   0.784   9.613
   20        2.043   5.833   0.987   0.849   9.713
   21        2.047   5.834   0.951   0.898   9.730
   22        2.033   5.848   0.957   0.788   9.626
   23        2.033   5.847   0.955   0.787   9.623
   24        2.030   5.843   0.932   0.776   9.581
   25        2.032   5.847   0.949   0.783   9.611
   26        2.032   5.845   0.950   0.786   9.614
   27        2.031   5.844   0.942   0.779   9.595
   28        2.030   5.843   0.932   0.777   9.581
   29        2.033   5.847   0.954   0.788   9.622
   30        2.032   5.844   0.949   0.788   9.613
   31        2.032   5.846   0.949   0.785   9.611
   32        2.034   5.847   0.962   0.796   9.639
   33        1.576   3.502   0.000   0.000   5.079
   34        1.578   3.515   0.000   0.000   5.093
   35        1.577   3.508   0.000   0.000   5.085
   36        1.578   3.513   0.000   0.000   5.091
   37        1.577   3.507   0.000   0.000   5.084
   38        1.578   3.511   0.000   0.000   5.089
   39        1.579   3.518   0.000   0.000   5.096
   40        1.577   3.507   0.000   0.000   5.084
   41        1.576   3.501   0.000   0.000   5.078
   42        1.578   3.508   0.000   0.000   5.086
   43        1.577   3.509   0.000   0.000   5.086
   44        1.577   3.512   0.000   0.000   5.089
   45        1.576   3.499   0.000   0.000   5.075
   46        1.578   3.512   0.000   0.000   5.090
   47        1.577   3.506   0.000   0.000   5.083
   48        1.577   3.507   0.000   0.000   5.084
   49        1.577   3.504   0.000   0.000   5.081
   50        1.577   3.502   0.000   0.000   5.079
   51        1.578   3.510   0.000   0.000   5.088
   52        1.578   3.510   0.000   0.000   5.089
   53        1.577   3.506   0.000   0.000   5.083
   54        1.578   3.512   0.000   0.000   5.090
   55        1.577   3.511   0.000   0.000   5.088
   56        1.577   3.504   0.000   0.000   5.081
   57        1.579   3.515   0.000   0.000   5.094
   58        1.577   3.506   0.000   0.000   5.083
   59        1.575   3.502   0.000   0.000   5.077
   60        1.578   3.519   0.000   0.000   5.097
   61        1.577   3.507   0.000   0.000   5.084
   62        1.576   3.504   0.000   0.000   5.080
   63        1.579   3.515   0.000   0.000   5.094
   64        1.579   3.521   0.000   0.000   5.099
   65        1.578   3.503   0.000   0.000   5.080
   66        1.577   3.505   0.000   0.000   5.083
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.502   0.000   0.000   5.077
   69        1.576   3.507   0.000   0.000   5.083
   70        1.577   3.505   0.000   0.000   5.083
   71        1.575   3.500   0.000   0.000   5.075
   72        1.576   3.499   0.000   0.000   5.075
   73        1.578   3.510   0.000   0.000   5.088
   74        1.578   3.510   0.000   0.000   5.087
   75        1.577   3.505   0.000   0.000   5.082
   76        1.577   3.507   0.000   0.000   5.084
   77        1.581   3.536   0.000   0.000   5.117
   78        1.577   3.505   0.000   0.000   5.082
   79        1.576   3.505   0.000   0.000   5.080
   80        1.575   3.501   0.000   0.000   5.076
   81        1.578   3.507   0.000   0.000   5.085
   82        1.577   3.512   0.000   0.000   5.089
   83        1.577   3.502   0.000   0.000   5.079
   84        1.578   3.520   0.000   0.000   5.098
   85        1.577   3.506   0.000   0.000   5.083
   86        1.578   3.508   0.000   0.000   5.086
   87        1.577   3.505   0.000   0.000   5.082
   88        1.576   3.505   0.000   0.000   5.082
   89        1.576   3.499   0.000   0.000   5.075
   90        1.579   3.510   0.000   0.000   5.089
   91        1.577   3.502   0.000   0.000   5.079
   92        1.577   3.503   0.000   0.000   5.080
   93        1.577   3.503   0.000   0.000   5.080
   94        1.578   3.512   0.000   0.000   5.090
   95        1.576   3.500   0.000   0.000   5.077
--------------------------------------------------
tot        164.457 407.966  30.133  25.764 628.319



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000   0.001   0.001
    2       -0.000  -0.000   0.000   0.001   0.001
    3        0.000  -0.000   0.000   0.001   0.001
    4        0.000   0.000   0.000   0.000   0.000
    5        0.000  -0.000   0.000  -0.000  -0.000
    6        0.000  -0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.002   0.002
    9        0.001  -0.000   0.021   0.222   0.244
   10        0.000  -0.000   0.000   0.002   0.002
   11        0.000  -0.000   0.000   0.005   0.005
   12        0.000  -0.000   0.000   0.008   0.008
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000  -0.004  -0.004
   15        0.000   0.000  -0.000  -0.004  -0.004
   16        0.000  -0.000   0.000  -0.000  -0.000
   17        0.005   0.009  -0.007  -0.930  -0.922
   18        0.000   0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000   0.000   0.001
   20        0.000   0.000   0.021   0.197   0.219
   21        0.000  -0.001   0.027   0.328   0.354
   22       -0.000  -0.000   0.000   0.001   0.001
   23        0.000  -0.000   0.000   0.001   0.001
   24        0.000  -0.000   0.000   0.005   0.005
   25        0.000  -0.000   0.000   0.001   0.001
   26        0.000   0.000  -0.001  -0.006  -0.006
   27        0.000  -0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000   0.001   0.001
   30        0.000  -0.000   0.000   0.003   0.003
   31       -0.000  -0.000   0.000   0.001   0.001
   32        0.000   0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.002   0.000   0.000   0.002
   35       -0.000  -0.002   0.000   0.000  -0.002
   36       -0.000  -0.004   0.000   0.000  -0.004
   37       -0.000  -0.000   0.000   0.000  -0.000
   38       -0.000  -0.003   0.000   0.000  -0.003
   39       -0.000  -0.004   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000  -0.000
   44        0.000   0.003   0.000   0.000   0.003
   45        0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.003
   47       -0.000  -0.003   0.000   0.000  -0.003
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000   0.000  -0.000
   54       -0.000  -0.002   0.000   0.000  -0.002
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000  -0.000   0.000   0.000  -0.000
   57       -0.000  -0.002   0.000   0.000  -0.002
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.004
   61       -0.000  -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000   0.000  -0.000
   63       -0.000  -0.003   0.000   0.000  -0.003
   64       -0.000  -0.007   0.000   0.000  -0.007
   65        0.000  -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000  -0.000
   68       -0.000  -0.002   0.000   0.000  -0.002
   69        0.000  -0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.009   0.000   0.000  -0.010
   72       -0.000  -0.012   0.000   0.000  -0.012
   73        0.000  -0.000   0.000   0.000  -0.000
   74        0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.008   0.000   0.000   0.009
   78        0.000  -0.000   0.000   0.000  -0.000
   79        0.000  -0.000   0.000   0.000   0.000
   80        0.000  -0.002   0.000   0.000  -0.002
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.007   0.000   0.000  -0.007
   83       -0.001  -0.014   0.000   0.000  -0.015
   84       -0.000  -0.009   0.000   0.000  -0.009
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000  -0.000   0.000   0.000  -0.000
   90        0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000  -0.000
   93        0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.005  -0.067   0.064  -0.165  -0.163

    CHARGE:  cpu time      0.0749: real time      0.0749
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.5956: real time     54.6258
    FORNL :  cpu time      0.6434: real time      0.6442
    STRESS:  cpu time      1.9702: real time      1.9715
    FORCOR:  cpu time      0.2721: real time      0.2721
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18347.20297-18349.62226-18387.90473    69.34976    73.50657   -51.18819
  Hartree  3581.52275  3584.92195  3572.71444    27.56889    27.71705   -14.95163
  E(xc)   -2770.03996 -2770.07565 -2770.22900     0.16559     0.17447    -0.15529
  Local   -1469.46950 -1470.43276 -1421.91308   -97.56790  -100.27346    64.45132
  n-local   720.51366   720.89516   722.82611    -1.89163    -2.95541     2.68893
  augment  -577.05012  -577.01752  -576.22676    -0.11735    -0.08730     0.55367
  Kinetic 15519.42149 15518.71739 15516.76527     4.99864     4.26910    -2.95430
  Fock     -978.33395  -978.18773  -977.44725    -0.81920    -1.88529     0.74581
  -------------------------------------------------------------------------------------
  Total      39.53349    39.37068    38.75709     1.68680     0.46573    -0.80968
  in kB      51.25207    51.04101    50.24553     2.18680     0.60378    -1.04968
  external pressure =       50.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.670E+01 -.162E+02 -.128E+02   -.717E+01 0.157E+02 0.127E+02   0.193E+00 0.260E+00 0.103E+00   0.429E-03 0.664E-03 0.609E-03
   0.130E+02 -.142E+01 -.197E+02   -.126E+02 0.176E+01 0.194E+02   -.203E+00 -.256E+00 0.364E+00   -.101E-02 -.320E-03 0.512E-03
   0.104E+02 -.200E+02 -.147E+02   -.985E+01 0.195E+02 0.144E+02   -.222E+00 0.366E+00 0.269E+00   -.102E-02 0.616E-03 0.692E-04
   -.926E+01 -.184E+01 -.514E+01   0.942E+01 0.205E+01 0.541E+01   0.288E-01 -.215E+00 -.173E+00   -.310E-03 0.417E-03 0.344E-03
   -.332E+02 -.361E+02 -.383E+02   0.323E+02 0.362E+02 0.384E+02   0.555E+00 -.205E+00 -.271E+00   0.111E-02 0.297E-04 0.968E-03
   0.465E+02 0.307E+02 -.384E+02   -.462E+02 -.303E+02 0.385E+02   -.269E+00 -.223E+00 -.186E+00   0.110E-03 -.903E-03 0.102E-02
   0.869E+01 0.833E+00 -.388E+01   -.849E+01 -.127E+01 0.435E+01   -.128E+00 0.266E+00 -.216E+00   -.763E-03 0.277E-03 0.363E-03
   -.217E+02 -.280E+02 -.350E+02   0.212E+02 0.276E+02 0.347E+02   0.285E-01 0.817E-01 0.397E+00   0.103E-02 0.437E-03 -.210E-03
   0.112E+03 -.116E+03 -.960E+02   -.112E+03 0.116E+03 0.959E+02   -.664E-01 -.991E-01 -.397E+00   -.783E-03 0.824E-03 -.855E-03
   0.308E+02 0.399E+02 -.231E+02   -.310E+02 -.393E+02 0.228E+02   0.281E-01 -.358E+00 0.674E-01   -.103E-02 -.515E-03 -.139E-03
   0.358E+02 -.268E+02 0.262E+02   -.356E+02 0.262E+02 -.261E+02   -.276E+00 0.192E+00 -.629E-01   0.711E-03 0.214E-03 -.754E-03
   0.363E+02 -.221E+02 0.293E+02   -.354E+02 0.222E+02 -.290E+02   -.340E+00 -.289E-01 -.123E+00   -.663E-03 -.675E-03 -.704E-03
   -.235E-01 -.128E+02 0.574E+01   0.812E-01 0.127E+02 -.563E+01   0.194E+00 0.131E+00 0.616E-01   -.806E-03 0.487E-03 -.306E-04
   -.126E+02 0.246E+02 -.982E+01   0.127E+02 -.249E+02 0.951E+01   -.596E+00 -.349E+00 -.364E+00   -.272E-03 -.494E-03 0.240E-03
   -.674E+01 0.168E+02 -.693E+01   0.730E+01 -.163E+02 0.670E+01   -.221E+00 0.180E+00 -.384E+00   0.765E-03 0.291E-03 0.508E-03
   -.352E+02 -.414E+02 -.255E+02   0.352E+02 0.410E+02 0.252E+02   -.168E+00 0.319E+00 0.157E+00   -.258E-03 -.351E-03 -.233E-03
   -.108E+03 0.123E+03 -.116E+03   0.109E+03 -.123E+03 0.116E+03   0.246E+00 -.734E+00 0.395E+00   0.298E-02 -.111E-02 -.460E-03
   0.352E+02 0.346E+02 -.341E+02   -.353E+02 -.348E+02 0.337E+02   -.604E-02 0.241E+00 0.276E+00   0.215E-03 0.139E-03 0.128E-03
   -.212E+02 -.137E+02 0.228E+01   0.212E+02 0.132E+02 -.238E+01   0.332E+00 0.190E+00 0.168E+00   -.625E-03 0.388E-03 -.386E-03
   -.103E+03 -.110E+03 0.116E+03   0.102E+03 0.109E+03 -.116E+03   0.169E+00 0.122E+00 -.423E+00   -.278E-03 -.699E-03 -.117E-02
   0.121E+03 0.899E+02 0.129E+03   -.122E+03 -.899E+02 -.129E+03   0.186E-01 0.362E+00 -.447E+00   0.534E-03 0.113E-02 -.284E-02
   0.171E+02 0.144E+02 0.217E+01   -.168E+02 -.139E+02 -.248E+01   -.110E+00 -.340E+00 0.260E+00   -.746E-03 0.471E-03 -.482E-03
   0.346E+00 -.382E+01 0.230E+02   -.704E+00 0.336E+01 -.224E+02   -.149E+00 0.502E-01 -.534E+00   0.602E-03 0.263E-03 0.306E-03
   0.301E+02 -.384E+02 0.336E+02   -.295E+02 0.377E+02 -.328E+02   -.274E+00 0.528E+00 -.265E+00   0.821E-03 -.715E-03 0.753E-03
   0.104E+02 0.113E+02 0.128E+02   -.986E+01 -.113E+02 -.124E+02   -.193E+00 -.338E-02 -.248E+00   -.411E-03 -.317E-03 0.384E-03
   -.152E+02 -.471E+01 -.155E+02   0.154E+02 0.466E+01 0.158E+02   -.610E+00 0.993E+00 0.165E+00   -.473E-03 0.561E-03 -.230E-03
   -.506E+02 0.316E+02 0.319E+02   0.504E+02 -.315E+02 -.318E+02   0.226E+00 -.260E+00 0.159E+00   -.804E-03 -.371E-03 -.222E-03
   -.464E+02 0.425E+02 0.292E+02   0.457E+02 -.421E+02 -.293E+02   0.819E+00 -.176E+00 0.155E+00   0.979E-03 0.514E-03 -.703E-03
   -.124E+02 -.494E+01 0.940E+01   0.127E+02 0.518E+01 -.943E+01   -.106E+00 -.322E+00 0.118E+00   -.589E-03 -.335E-03 0.275E-03
   -.332E+02 0.286E+02 0.432E+02   0.327E+02 -.281E+02 -.429E+02   0.228E+00 -.296E+00 -.135E+00   0.293E-03 -.194E-03 0.771E-03
   0.195E+02 0.132E+02 0.179E+02   -.201E+02 -.133E+02 -.180E+02   0.172E+00 0.650E-01 -.637E-01   0.568E-03 0.618E-03 0.256E-03
   -.129E+02 0.331E+01 0.706E+01   0.131E+02 -.314E+01 -.706E+01   0.267E-01 0.249E-01 -.448E-01   -.429E-03 0.267E-03 0.188E-03
   -.111E+02 0.596E+01 0.744E+01   0.125E+02 -.646E+01 -.827E+01   -.135E+01 0.321E+00 0.681E+00   -.400E-03 -.278E-03 -.165E-03
   -.434E+02 0.374E+02 0.180E+02   0.438E+02 -.373E+02 -.184E+02   -.136E+00 -.385E+00 -.301E+00   0.198E-03 0.265E-03 -.219E-03
   -.377E+02 -.999E+01 0.340E+02   0.388E+02 0.104E+02 -.353E+02   -.817E+00 -.310E+00 0.107E+01   0.894E-05 -.337E-03 -.190E-03
   0.421E+02 0.246E+02 -.476E+01   -.428E+02 -.244E+02 0.523E+01   0.332E+00 0.262E+00 -.247E+00   -.640E-04 0.193E-03 -.641E-03
   -.201E+01 0.234E+01 0.447E+01   0.204E+01 -.290E+01 -.453E+01   -.990E-02 0.392E+00 -.897E-01   -.435E-03 0.254E-03 -.145E-03
   -.309E+02 -.263E+02 0.134E+01   0.311E+02 0.262E+02 -.138E+01   -.196E+00 0.204E+00 0.114E+00   0.365E-03 0.293E-03 -.115E-03
   0.142E+02 0.100E+02 0.220E+02   -.127E+02 -.107E+02 -.214E+02   -.113E+01 0.309E+00 -.463E+00   0.699E-03 -.807E-03 0.334E-03
   0.223E+01 0.294E+01 0.101E+01   -.281E+01 -.206E+01 0.288E-02   0.535E+00 -.962E+00 -.101E+01   -.392E-03 0.186E-04 0.191E-04
   -.373E+01 -.109E+02 0.564E+01   0.273E+01 0.123E+02 -.502E+01   0.100E+01 -.137E+01 -.706E+00   0.771E-04 0.244E-03 -.423E-04
   -.163E+02 -.166E+02 -.276E+00   0.183E+02 0.186E+02 0.247E+00   -.159E+01 -.145E+01 -.234E+00   -.297E-03 -.225E-03 0.133E-03
   -.930E+01 0.109E+01 0.502E+01   0.903E+01 -.227E+00 -.621E+01   0.277E+00 -.857E+00 0.111E+01   0.943E-04 -.502E-04 0.334E-03
   -.413E+02 -.201E+02 -.412E+02   0.418E+02 0.211E+02 0.419E+02   -.587E+00 -.558E+00 -.455E+00   0.704E-03 -.198E-03 0.156E-03
   0.612E+01 0.143E+02 -.442E+01   -.656E+01 -.159E+02 0.454E+01   0.479E+00 0.149E+01 0.104E+00   0.428E-03 0.488E-04 -.262E-03
   0.161E+02 -.241E+02 -.561E+01   -.158E+02 0.239E+02 0.599E+01   -.173E+00 0.461E+00 -.194E+00   -.255E-03 0.193E-03 -.390E-03
   0.827E+01 0.192E+02 0.415E+02   -.861E+01 -.188E+02 -.434E+02   0.273E+00 -.228E+00 0.147E+01   -.108E-04 0.552E-03 0.193E-03
   0.139E+02 0.463E+01 0.542E+01   -.144E+02 -.549E+01 -.524E+01   0.404E+00 0.926E+00 -.515E-01   -.682E-04 0.172E-03 -.152E-03
   -.183E+00 -.116E+02 0.103E+01   0.103E+01 0.122E+02 0.950E-01   -.116E+01 -.540E+00 -.948E+00   -.363E-03 0.343E-04 -.152E-03
   -.867E+01 -.372E+00 -.298E+01   0.981E+01 0.300E+00 0.389E+01   -.807E+00 -.101E+00 -.770E+00   0.284E-03 -.235E-03 0.627E-03
   0.119E+02 0.973E+01 -.484E+01   -.124E+02 -.104E+02 0.552E+01   0.506E+00 0.595E+00 -.592E+00   -.690E-04 0.947E-05 0.207E-03
   0.109E+02 -.121E+02 -.405E+01   -.119E+02 0.134E+02 0.461E+01   0.472E+00 -.999E+00 -.378E+00   -.324E-03 0.153E-03 0.146E-03
   -.417E+01 -.144E+02 0.186E+01   0.373E+01 0.152E+02 -.211E+01   0.390E+00 -.619E+00 0.390E+00   0.112E-03 0.958E-04 0.200E-03
   0.304E+02 0.688E+01 -.309E+02   -.311E+02 -.745E+01 0.315E+02   0.353E+00 0.324E+00 -.366E+00   -.599E-03 -.387E-03 0.350E-03
   0.206E+01 0.716E+01 -.111E+02   -.275E+01 -.730E+01 0.115E+02   0.868E+00 0.681E-01 -.128E+00   -.260E-03 0.349E-06 0.300E-04
   0.579E+01 -.340E+01 -.989E+01   -.740E+01 0.432E+01 0.969E+01   0.131E+01 -.947E+00 0.324E+00   0.191E-03 0.596E-04 0.376E-04
   -.299E+01 -.199E+02 0.365E+02   0.338E+01 0.192E+02 -.378E+02   -.231E+00 0.635E+00 0.970E+00   0.229E-03 -.971E-04 -.189E-03
   0.159E+02 0.110E+02 -.392E+01   -.178E+02 -.120E+02 0.472E+01   0.166E+01 0.820E+00 -.640E+00   0.324E-03 0.201E-03 0.207E-03
   0.899E+01 -.402E+01 0.168E+01   -.910E+01 0.366E+01 -.157E+01   -.109E+00 0.205E+00 -.206E+00   -.111E-03 0.539E-04 0.267E-03
   0.125E+02 0.488E+02 -.300E+02   -.126E+02 -.500E+02 0.293E+02   -.933E-01 0.111E+01 0.222E+00   0.211E-03 -.261E-03 0.385E-03
   0.197E+02 0.871E+01 -.122E+02   -.211E+02 -.981E+01 0.127E+02   0.112E+01 0.943E+00 -.362E+00   -.166E-03 0.323E-03 0.157E-03
   -.176E+01 -.113E+02 -.162E+02   0.228E+01 0.116E+02 0.170E+02   -.515E+00 -.341E+00 -.489E+00   -.447E-03 0.232E-04 0.496E-04
   -.534E+00 -.327E+02 -.164E+02   0.817E+00 0.335E+02 0.152E+02   -.285E-01 -.483E+00 0.823E+00   0.566E-03 0.616E-03 0.466E-03
   0.193E+01 -.117E+02 -.630E+01   -.234E+00 0.111E+02 0.500E+01   -.146E+01 0.393E+00 0.122E+01   -.469E-03 0.357E-03 0.333E-03
   0.188E+01 0.812E+01 -.935E+01   -.310E+01 -.912E+01 0.836E+01   0.111E+01 0.916E+00 0.868E+00   -.364E-03 -.252E-03 0.429E-04
   0.120E+02 -.137E+02 -.381E+01   -.129E+02 0.134E+02 0.428E+01   0.518E+00 0.166E+00 -.164E+00   -.431E-03 0.117E-05 -.115E-03
   -.139E+02 -.136E+02 -.185E+02   0.140E+02 0.133E+02 0.189E+02   0.112E+00 0.411E+00 -.190E+00   0.281E-03 0.166E-03 0.940E-04
   0.282E+02 -.248E+02 -.833E+02   -.299E+02 0.262E+02 0.840E+02   0.115E+01 -.956E+00 -.277E+00   0.471E-03 -.586E-03 0.110E-02
   0.119E+02 0.783E+01 -.111E+02   -.110E+02 -.733E+01 0.108E+02   -.831E+00 -.452E+00 0.234E+00   -.238E-03 -.192E-03 0.180E-03
   -.123E+02 0.957E+01 -.743E+01   0.134E+02 -.105E+02 0.745E+01   -.963E+00 0.489E+00 0.113E+00   -.349E-03 0.268E-03 0.479E-04
   0.927E+01 -.740E+02 -.101E+01   -.100E+02 0.734E+02 0.113E+01   0.613E+00 0.720E+00 -.910E-01   0.300E-03 0.325E-03 -.649E-03
   0.764E+02 -.209E+02 -.817E+01   -.762E+02 0.234E+02 0.872E+01   -.120E+00 -.211E+01 -.509E-01   -.305E-03 -.664E-03 -.125E-02
   -.108E+02 0.163E+02 0.327E+01   0.109E+02 -.166E+02 -.341E+01   0.363E+00 0.203E+00 0.149E+00   -.424E-03 0.446E-04 -.165E-03
   0.108E+02 -.181E+02 0.105E+02   -.108E+02 0.183E+02 -.988E+01   0.282E-01 -.392E-01 -.609E+00   0.444E-04 -.110E-03 -.148E-03
   0.569E+01 0.717E+01 0.192E+02   -.631E+01 -.797E+01 -.200E+02   0.552E+00 0.729E+00 0.559E+00   -.334E-03 -.261E-03 0.371E-04
   0.493E+01 0.261E+01 -.207E+01   -.542E+01 -.305E+01 0.275E+01   0.283E+00 0.338E+00 -.540E+00   -.342E-03 0.885E-04 0.124E-03
   -.397E+02 0.296E+02 -.226E+02   0.412E+02 -.301E+02 0.219E+02   -.827E+00 0.141E+00 0.753E+00   0.348E-03 -.274E-05 0.663E-04
   -.686E+01 -.364E+01 -.166E+02   0.763E+01 0.455E+01 0.170E+02   -.619E+00 -.678E+00 -.166E+00   0.355E-03 0.205E-03 0.177E-03
   -.697E+02 -.249E+02 0.166E+02   0.690E+02 0.257E+02 -.168E+02   0.883E+00 -.382E+00 -.174E+00   0.603E-03 -.740E-03 -.161E-03
   0.132E+02 0.698E+02 0.126E+02   -.131E+02 -.694E+02 -.130E+02   -.271E+00 -.665E+00 0.809E-01   0.134E-03 0.194E-04 -.793E-03
   0.125E+02 -.138E+02 0.233E+01   -.119E+02 0.158E+02 -.257E+01   -.514E+00 -.159E+01 0.246E+00   -.151E-03 0.192E-03 -.162E-03
   -.487E+01 0.539E+01 0.185E+01   0.319E+01 -.796E+01 0.173E+00   0.165E+01 0.224E+01 -.183E+01   0.130E-03 0.141E-03 -.267E-03
   0.773E+01 -.116E+02 0.627E+02   -.832E+01 0.125E+02 -.613E+02   0.602E+00 -.914E+00 -.883E+00   -.581E-03 -.863E-03 0.239E-03
   0.856E+01 0.335E-01 0.952E+01   -.714E+01 0.184E+01 -.860E+01   -.122E+01 -.167E+01 -.733E+00   0.541E-03 0.721E-03 0.240E-03
   -.704E+01 0.340E+01 0.589E+00   0.802E+01 -.430E+01 -.332E+00   -.103E+01 0.889E+00 -.917E-01   -.414E-03 0.225E-03 -.114E-03
   -.413E+01 -.176E+02 -.587E+01   0.418E+01 0.180E+02 0.628E+01   0.123E+00 -.362E+00 -.392E+00   0.358E-03 0.645E-04 0.376E-03
   0.193E+02 0.484E+01 0.134E+01   -.197E+02 -.531E+01 -.121E+01   0.421E+00 0.337E+00 -.149E+00   -.616E-04 -.275E-03 0.407E-03
   -.752E+01 0.126E+02 -.168E+01   0.830E+01 -.133E+02 0.189E+01   -.715E+00 0.678E+00 -.287E-01   -.300E-03 -.536E-04 0.102E-03
   -.185E+02 0.680E+01 0.527E+01   0.188E+02 -.668E+01 -.586E+01   -.273E+00 -.406E+00 0.506E+00   0.158E-03 0.159E-03 -.210E-03
   -.228E+02 0.259E+02 0.270E+02   0.229E+02 -.270E+02 -.282E+02   0.186E-01 0.779E+00 0.713E+00   0.121E-05 0.709E-04 -.546E-04
   -.173E+01 0.610E+01 0.138E+02   0.224E+01 -.607E+01 -.133E+02   -.425E+00 -.122E+00 -.497E+00   0.376E-03 0.193E-03 -.123E-03
   -.894E+01 0.463E+01 -.357E+01   0.854E+01 -.548E+01 0.350E+01   0.424E+00 0.774E+00 0.965E-01   0.780E-04 -.193E-03 0.308E-03
   0.251E+01 0.109E+02 0.112E+02   -.243E+01 -.107E+02 -.132E+02   -.698E-01 -.122E+00 0.142E+01   0.275E-03 -.288E-04 0.365E-03
   -.146E+01 -.243E+01 -.111E+01   0.195E+01 0.262E+01 0.137E+01   -.437E+00 -.290E+00 -.177E+00   -.100E-03 0.231E-03 0.139E-03
   -.132E+02 0.138E+02 -.347E+01   0.140E+02 -.152E+02 0.379E+01   -.753E+00 0.117E+01 -.155E+00   0.153E-03 0.160E-03 0.220E-03
 -----------------------------------------------------------------------------------------------
   0.205E+01 -.101E+01 0.419E+01   -.286E-12 0.121E-12 -.786E-12   -.130E+01 0.444E-01 -.281E+01   -.143E-03 0.195E-02 0.305E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.40151      0.02082     -0.04376        -0.231936     -0.132262     -0.010199
      8.06926      2.72696     -0.07553         0.204878     -0.005270      0.144773
      8.08573      0.01073      2.58545         0.290324     -0.049809      0.142186
      0.03143      0.05445     10.66569         0.193400     -0.064439      0.038643
      2.70304      2.72638      0.00575        -0.262878     -0.176128     -0.220325
      5.38580      5.38573      0.03208         0.036195      0.156349     -0.113152
      8.07832      8.09181     10.68688         0.036849     -0.087004      0.190564
      2.71454      0.03236      2.64233        -0.436312     -0.340673      0.199070
      5.44020      2.61412      2.61216         0.193097     -0.131933     -0.567290
      8.05724      5.38377      2.65848        -0.081323      0.130267     -0.177251
      5.37518      0.01977      5.33165        -0.193757     -0.388694     -0.025506
      8.01390      2.70673      5.30332         0.457894     -0.018468      0.147225
      8.05948      0.03152      7.95923         0.319272      0.120530      0.190475
      0.04985      5.43589      0.06374        -0.720006     -0.773546     -0.789268
      2.70702      8.04216      0.08635         0.266365      0.766533     -0.738064
      0.04177      2.71237      2.65581        -0.174622     -0.062139     -0.163576
      2.66168      5.44521      2.76804        -0.141717     -0.156423     -0.178532
      5.39521      8.04186      2.69541        -0.118640      0.104889     -0.016367
     -0.02638      0.04990      5.29986         0.439582     -0.180543      0.112490
      2.62059      2.64922      5.41754        -0.705601     -0.312682      0.201173
      5.43139      5.43890      5.46935        -0.082032      0.659986     -0.414523
      8.05408      8.08303      5.32154         0.127919     -0.018693      0.040173
      2.72041      0.05371      8.07777        -0.558417     -0.413056     -0.091366
      5.34877      2.71147      7.99240         0.204077      0.047560      0.469566
      8.03922      5.40720      8.06743         0.259398     -0.038352      0.065740
      0.01733      8.05029      2.67273        -0.610775      1.284019      0.538553
     -0.05446      5.42562      5.40192         0.093443     -0.239072      0.316362
      2.64222      8.12393      5.43171         0.334508      0.193571      0.059603
     -0.01823      2.75595      8.03019         0.144160     -0.178008      0.128482
      2.66111      5.41366      8.08677        -0.163521      0.173778      0.114368
      5.38843      8.09370      8.08469        -0.422269     -0.032616     -0.148340
      0.00709      8.09764      8.06254         0.221214      0.199329     -0.057740
      9.33835      4.08965      4.07287        -0.113539     -0.137140     -0.043346
      1.23523      6.83099      4.22564         0.324959     -0.380951     -0.789081
      1.27952      4.10167      6.76925         0.149161      0.067134      0.002129
      6.76042      6.61874      3.98761        -0.266337      0.525955      0.185870
      9.38182      9.45280      3.97777         0.026352     -0.111221     -0.160810
      1.36213      1.33595      3.95751         0.005730      0.114881      0.096798
      6.69591      4.05550      6.68953         0.194439     -0.331953      0.128843
      9.37663      6.76845      6.70157         0.033938     -0.222614     -0.151285
      1.33063      9.48359      6.72240         0.145188     -0.170746     -0.208097
      9.35835      4.03600      9.44185         0.111032      0.278555     -0.298414
      1.35549      6.76690      9.47771         0.043330     -0.127068      0.079960
      1.40767      3.99866      1.33787        -0.130257      0.370697      0.092040
      4.02473      9.47038      3.98374         0.119719      0.080619      0.253201
      6.74896      1.22675      3.96058         0.093695      0.421443      0.158968
      4.02701      6.73291      6.90683        -0.022301      0.135016     -0.279582
      6.71175      9.41120      6.65209        -0.018269      0.219083      0.121041
      9.39876      1.40647      6.58373        -0.488906     -0.040253      0.042902
      3.98248      4.06788      9.30537         0.224863     -0.185316      0.026193
      6.71149      6.75531      9.38605         0.105218      0.062254      0.008999
      9.45544      9.40133      9.32199        -0.451558      0.175811      0.126301
      1.38056      1.41642      9.33577         0.011952      0.024304      0.198357
      6.83281      4.08585      1.26092        -0.273621     -0.197448      0.157527
      9.35259      6.78191      1.30062         0.318203     -0.066464      0.195915
      1.39443      9.41984      1.32692        -0.106448     -0.170461      0.169550
      4.01869      1.35215      6.75521         0.137167      0.112884     -0.197747
      4.07340      9.43051      9.37572         0.075149     -0.016017      0.078601
      6.74946      1.40659      9.31575        -0.240439     -0.131425     -0.136334
      4.05549      6.72218      1.47538        -0.106666      0.045536     -0.427523
      6.76487      9.43219      1.28417        -0.115386     -0.021542      0.052677
      9.40025      1.41038      1.20443        -0.068242     -0.093381      0.309480
      4.00757      1.27901      1.34118         0.257954      0.212484     -0.224885
      6.71111      1.38284      1.26291         0.015466     -0.128806      0.118058
      9.47525      4.08918      1.38337         0.045570      0.051678      0.010870
      9.43223      1.40748      3.88881        -0.376687     -0.031934      0.284954
      1.33383      1.35068      1.27754         0.181987      0.169468      0.170326
      4.15092      3.96165      1.34842        -0.368834      0.291433      0.401308
      6.70993      6.75319      1.32000        -0.033264     -0.019480     -0.025655
      9.43891      9.47986      1.26518        -0.042772     -0.383563      0.164787
      4.06070      1.49882      4.03999        -0.017986      0.279749      0.020310
      6.55265      3.95829      3.94963         0.019388      0.086727      0.502128
      9.34346      6.76586      3.98340         0.488409     -0.137178      0.032987
      6.68578      1.36246      6.64441         0.073406      0.173694     -0.104938
      9.33431      4.06939      6.75044         0.018004      0.046344     -0.220606
      9.42727      1.35503      9.26506        -0.165662     -0.053743      0.063247
      1.26315      6.76578      1.41691         0.642870     -0.342616      0.140764
      4.08220      9.36266      1.30422         0.060755      0.139933      0.155724
      1.32407      3.98857      4.13205         0.315000      0.439480     -0.393681
      4.05773      6.77940      4.21585        -0.223944     -0.362092     -0.357546
      6.71955      9.31811      3.97683        -0.095918      0.233748      0.047925
      1.31023      1.40708      6.67956         0.218475      0.008860     -0.094308
      3.97827      4.05438      6.46472         0.097411     -0.127093      0.360920
      6.71966      6.75998      6.71085         0.010201     -0.041977      0.074481
      9.39887      9.43084      6.63512        -0.192976      0.128239      0.158103
      4.05373      1.39328      9.40951         0.204455      0.015280     -0.037443
      6.65367      4.07958      9.34568         0.070613     -0.081404     -0.047356
      9.40495      6.71511      9.36515        -0.040146      0.060903      0.176092
      1.34517      9.45550      4.01467         0.012034     -0.348719     -0.004039
      1.32634      6.79793      6.83822         0.174421     -0.264860     -0.411861
      4.03829      9.43442      6.70119         0.028445     -0.104864     -0.110228
      1.31322      4.08847      9.42264         0.081963      0.041768      0.054262
      4.03984      6.73244      9.55671         0.007150      0.015378     -0.290112
      6.76238      9.46137      9.33297        -0.012928     -0.141179      0.056835
      1.40376      9.45219      9.38532        -0.089757     -0.092829      0.147498
 -----------------------------------------------------------------------------------
    total drift:                               -0.051876     -0.047431     -0.008040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1020.04437265 eV

  energy  without entropy=    -1020.04437265  energy(sigma->0) =    -1020.04437265

 d Force = 0.2797451E+00[-0.681E-02, 0.566E+00]  d Energy = 0.2819412E+00-0.220E-02
 d Force = 0.3677710E+02[ 0.311E+02, 0.425E+02]  d Ewald  = 0.3679285E+02-0.157E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9833: real time      3.9851


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0274: real time      0.0914
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64573.19 KBytes
  max/ min on nodes  :       4812.69       3684.38

    ORTHCH:  cpu time      0.2139: real time      0.2139
     LOOP+:  cpu time    633.6896: real time    634.3692


--------------------------------------- Ionic step       28  -------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2677: real time      0.2681
    SETDIJ:  cpu time      3.7054: real time      3.7068
     EDDAV:  cpu time     26.0426: real time     26.0588
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.0956: real time     30.1137

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.8631448E+00  (-0.6569874E+01)
 number of electron     762.0000087 magnetization      -0.0000001
 augmentation part      -16.5100902 magnetization      -0.1820683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.80687788
  -exchange      EXHF   =      2069.01172198
  -V(xc)+E(xc)   XCENC  =      1528.18661662
  PAW double counting   =     61099.49331661   -60490.24450739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.00244007
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.18122684 eV

  energy without entropy =    -1019.18122684  energy(sigma->0) =    -1019.18122684
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2968
    SETDIJ:  cpu time      3.6994: real time      3.7007
     EDDAV:  cpu time     27.4191: real time     27.4371
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4770: real time     31.5143

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.1099784E+01  (-0.5399467E+00)
 number of electron     762.0000082 magnetization      -0.0000000
 augmentation part      -16.4962726 magnetization      -0.1788419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10729.92348406
  -exchange      EXHF   =      2068.93999008
  -V(xc)+E(xc)   XCENC  =      1528.11057347
  PAW double counting   =     61101.77503020   -60492.45336250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.91070108
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.28101060 eV

  energy without entropy =    -1020.28101060  energy(sigma->0) =    -1020.28101060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2835: real time      0.2958
    SETDIJ:  cpu time      3.7279: real time      3.7298
     EDDAV:  cpu time     27.7598: real time     27.7787
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8502: real time     31.8833

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.9070756E-01  (-0.5252390E-01)
 number of electron     762.0000078 magnetization      -0.0000001
 augmentation part      -16.4655158 magnetization      -0.1710061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10730.58450046
  -exchange      EXHF   =      2069.31376996
  -V(xc)+E(xc)   XCENC  =      1528.17693538
  PAW double counting   =     61091.17029841   -60481.82399066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.80517407
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.37171816 eV

  energy without entropy =    -1020.37171816  energy(sigma->0) =    -1020.37171816
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2965
    SETDIJ:  cpu time      3.6975: real time      3.6994
     EDDAV:  cpu time     27.9569: real time     27.9777
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0798: real time      0.0798
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0156: real time     32.0556

 eigenvalue-minimisations  :  3448
 total energy-change (2. order) : 0.6688688E-02  (-0.1287302E-01)
 number of electron     762.0000076 magnetization      -0.0000001
 augmentation part      -16.4616269 magnetization      -0.1649912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10730.75537738
  -exchange      EXHF   =      2069.11774634
  -V(xc)+E(xc)   XCENC  =      1528.17704991
  PAW double counting   =     61081.56138655   -60472.27053711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.37624108
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36502947 eV

  energy without entropy =    -1020.36502947  energy(sigma->0) =    -1020.36502947
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2951
    SETDIJ:  cpu time      3.7298: real time      3.7317
     EDDAV:  cpu time     27.8412: real time     27.8592
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9299: real time     31.9661

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.2372611E-02  (-0.5678367E-02)
 number of electron     762.0000075 magnetization      -0.0000001
 augmentation part      -16.4673031 magnetization      -0.1634071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10730.86814431
  -exchange      EXHF   =      2069.09986777
  -V(xc)+E(xc)   XCENC  =      1528.17447786
  PAW double counting   =     61076.13382767   -60466.89045701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.19791735
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36740208 eV

  energy without entropy =    -1020.36740208  energy(sigma->0) =    -1020.36740208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2954
    SETDIJ:  cpu time      3.7070: real time      3.7089
     EDDAV:  cpu time     28.2395: real time     28.2584
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3207: real time     32.3415

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.4689674E-03  (-0.1891443E-02)
 number of electron     762.0000074 magnetization      -0.0000001
 augmentation part      -16.4676106 magnetization      -0.1618763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.11102590
  -exchange      EXHF   =      2069.15211592
  -V(xc)+E(xc)   XCENC  =      1528.18676739
  PAW double counting   =     61072.22373852   -60462.99107072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.00933956
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36787105 eV

  energy without entropy =    -1020.36787105  energy(sigma->0) =    -1020.36787105
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2830: real time      0.2955
    SETDIJ:  cpu time      3.7007: real time      3.7027
     EDDAV:  cpu time     28.1311: real time     28.1502
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1948: real time     32.2284

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.5161233E-03  (-0.8706200E-03)
 number of electron     762.0000074 magnetization      -0.0000001
 augmentation part      -16.4688053 magnetization      -0.1609269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.13375844
  -exchange      EXHF   =      2069.12669366
  -V(xc)+E(xc)   XCENC  =      1528.18864985
  PAW double counting   =     61070.06051004   -60460.83788472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.95354087
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36838718 eV

  energy without entropy =    -1020.36838718  energy(sigma->0) =    -1020.36838718
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2953
    SETDIJ:  cpu time      3.6970: real time      3.6983
     EDDAV:  cpu time     28.3065: real time     28.3275
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.3629: real time     32.4009

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) :-0.2209813E-03  (-0.2922729E-03)
 number of electron     762.0000074 magnetization      -0.0000001
 augmentation part      -16.4681108 magnetization      -0.1602158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.15248304
  -exchange      EXHF   =      2069.13107931
  -V(xc)+E(xc)   XCENC  =      1528.18983463
  PAW double counting   =     61068.58741592   -60459.37002924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.93536902
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36860816 eV

  energy without entropy =    -1020.36860816  energy(sigma->0) =    -1020.36860816
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2952
    SETDIJ:  cpu time      3.6950: real time      3.6969
     EDDAV:  cpu time     28.1363: real time     28.1561
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1896: real time     32.2275

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.9179760E-04  (-0.1406401E-03)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4686614 magnetization      -0.1598708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.15113513
  -exchange      EXHF   =      2069.12504546
  -V(xc)+E(xc)   XCENC  =      1528.18925212
  PAW double counting   =     61067.77492444   -60458.56310686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.92462327
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36869995 eV

  energy without entropy =    -1020.36869995  energy(sigma->0) =    -1020.36869995
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2948
    SETDIJ:  cpu time      3.7019: real time      3.7036
     EDDAV:  cpu time     28.2423: real time     28.2622
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3047: real time     32.3405

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.4831726E-04  (-0.5679655E-04)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4685275 magnetization      -0.1596356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.17643264
  -exchange      EXHF   =      2069.13204318
  -V(xc)+E(xc)   XCENC  =      1528.19042603
  PAW double counting   =     61067.26618142   -60458.05660481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.90530473
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36874827 eV

  energy without entropy =    -1020.36874827  energy(sigma->0) =    -1020.36874827
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2933: real time      0.2939
    SETDIJ:  cpu time      3.7083: real time      3.7097
     EDDAV:  cpu time     28.2871: real time     28.3091
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.3676: real time     32.3916

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.2579159E-04  (-0.2797667E-04)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4688352 magnetization      -0.1594362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.18058975
  -exchange      EXHF   =      2069.12801858
  -V(xc)+E(xc)   XCENC  =      1528.19025101
  PAW double counting   =     61066.96594534   -60457.75813647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.89520607
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36877406 eV

  energy without entropy =    -1020.36877406  energy(sigma->0) =    -1020.36877406
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2867: real time      0.3032
    SETDIJ:  cpu time      3.6990: real time      3.7008
     EDDAV:  cpu time     27.9921: real time     28.0120
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.0569: real time     32.0951

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.1446691E-04  (-0.1380949E-04)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4688669 magnetization      -0.1593189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.18875338
  -exchange      EXHF   =      2069.12970005
  -V(xc)+E(xc)   XCENC  =      1528.19051249
  PAW double counting   =     61066.78964383   -60457.58235294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.88848187
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36878853 eV

  energy without entropy =    -1020.36878853  energy(sigma->0) =    -1020.36878853
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  13)  ---------------------------------------


    POTLOK:  cpu time      0.3032: real time      0.3033
    SETDIJ:  cpu time      3.7063: real time      3.7082
     EDDAV:  cpu time     27.7113: real time     27.7299
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7997: real time     31.8203

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.9937953E-05  (-0.7819551E-05)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4689478 magnetization      -0.1591612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.19039488
  -exchange      EXHF   =      2069.12832029
  -V(xc)+E(xc)   XCENC  =      1528.19045111
  PAW double counting   =     61066.67296212   -60457.46586000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.88522041
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36879847 eV

  energy without entropy =    -1020.36879847  energy(sigma->0) =    -1020.36879847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2939
    SETDIJ:  cpu time      3.7087: real time      3.7104
     EDDAV:  cpu time     27.3060: real time     27.3235
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3724: real time     31.4074

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.6965748E-05  (-0.5023942E-05)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4689123 magnetization      -0.1590544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.19327116
  -exchange      EXHF   =      2069.12889388
  -V(xc)+E(xc)   XCENC  =      1528.19052164
  PAW double counting   =     61066.61251151   -60457.40542166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.88298294
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36880543 eV

  energy without entropy =    -1020.36880543  energy(sigma->0) =    -1020.36880543
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2955
    SETDIJ:  cpu time      3.6925: real time      3.6943
     EDDAV:  cpu time     26.8609: real time     26.8799
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9129: real time     30.9485

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.5514142E-05  (-0.3529919E-05)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4688828 magnetization      -0.1589540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.19640073
  -exchange      EXHF   =      2069.12871082
  -V(xc)+E(xc)   XCENC  =      1528.19057100
  PAW double counting   =     61066.56929534   -60457.36225799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.87967269
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36881095 eV

  energy without entropy =    -1020.36881095  energy(sigma->0) =    -1020.36881095
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2956
    SETDIJ:  cpu time      3.7077: real time      3.7095
     EDDAV:  cpu time     25.7728: real time     25.7916
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.8386: real time     29.8764

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4434679E-05  (-0.2503780E-05)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4688896 magnetization      -0.1588816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.19832621
  -exchange      EXHF   =      2069.12851138
  -V(xc)+E(xc)   XCENC  =      1528.19058298
  PAW double counting   =     61066.55231083   -60457.34534307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.87749458
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36881538 eV

  energy without entropy =    -1020.36881538  energy(sigma->0) =    -1020.36881538
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2954
    SETDIJ:  cpu time      3.6999: real time      3.7019
     EDDAV:  cpu time     25.5306: real time     25.5491
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0781
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.5900: real time     29.6267

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3753752E-05  (-0.2030403E-05)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4688575 magnetization      -0.1588082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.20009189
  -exchange      EXHF   =      2069.12857641
  -V(xc)+E(xc)   XCENC  =      1528.19064839
  PAW double counting   =     61066.54405232   -60457.33709677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.87585089
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36881914 eV

  energy without entropy =    -1020.36881914  energy(sigma->0) =    -1020.36881914
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2956
    SETDIJ:  cpu time      3.6985: real time      3.7003
     EDDAV:  cpu time     25.7225: real time     25.7398
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.7954: real time     29.8146

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3259052E-05  (-0.1827616E-05)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4688286 magnetization      -0.1587400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.20183215
  -exchange      EXHF   =      2069.12859932
  -V(xc)+E(xc)   XCENC  =      1528.19070938
  PAW double counting   =     61066.54104517   -60457.33415377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.87413363
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36882240 eV

  energy without entropy =    -1020.36882240  energy(sigma->0) =    -1020.36882240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2945
    SETDIJ:  cpu time      3.7034: real time      3.7048
     EDDAV:  cpu time     25.7685: real time     25.7873
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.8312: real time     29.8655

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2916933E-05  (-0.1616979E-05)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4688126 magnetization      -0.1586935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.20338916
  -exchange      EXHF   =      2069.12852319
  -V(xc)+E(xc)   XCENC  =      1528.19074799
  PAW double counting   =     61066.54078221   -60457.33399990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.87243293
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36882531 eV

  energy without entropy =    -1020.36882531  energy(sigma->0) =    -1020.36882531
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2968
    SETDIJ:  cpu time      3.7310: real time      3.7324
     EDDAV:  cpu time     25.2936: real time     25.3109
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3829: real time     29.4189

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.2563715E-05  (-0.1323368E-05)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4688202 magnetization      -0.1586561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.20440426
  -exchange      EXHF   =      2069.12838259
  -V(xc)+E(xc)   XCENC  =      1528.19075533
  PAW double counting   =     61066.54246653   -60457.33576089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.87121046
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36882788 eV

  energy without entropy =    -1020.36882788  energy(sigma->0) =    -1020.36882788
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2964
    SETDIJ:  cpu time      3.7201: real time      3.7219
     EDDAV:  cpu time     25.3719: real time     25.3875
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0771
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.4511: real time     29.4850

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.2287892E-05  (-0.1182587E-05)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4688042 magnetization      -0.1586111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.20532835
  -exchange      EXHF   =      2069.12841747
  -V(xc)+E(xc)   XCENC  =      1528.19079206
  PAW double counting   =     61066.54552992   -60457.33884275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.87034181
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36883016 eV

  energy without entropy =    -1020.36883016  energy(sigma->0) =    -1020.36883016
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2965
    SETDIJ:  cpu time      3.7017: real time      3.7036
     EDDAV:  cpu time     25.3485: real time     25.3659
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0784
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.4103: real time     29.4463

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.2077395E-05  (-0.1097535E-05)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687841 magnetization      -0.1585676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.20628680
  -exchange      EXHF   =      2069.12844425
  -V(xc)+E(xc)   XCENC  =      1528.19082801
  PAW double counting   =     61066.54823763   -60457.34158947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86940916
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36883224 eV

  energy without entropy =    -1020.36883224  energy(sigma->0) =    -1020.36883224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2960: real time      0.2961
    SETDIJ:  cpu time      3.7093: real time      3.7110
     EDDAV:  cpu time     25.3811: real time     25.3973
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.4670: real time     29.4850

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1887834E-05  (-0.1034251E-05)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687670 magnetization      -0.1585355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.20728359
  -exchange      EXHF   =      2069.12844214
  -V(xc)+E(xc)   XCENC  =      1528.19085999
  PAW double counting   =     61066.55091518   -60457.34434904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86836209
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36883413 eV

  energy without entropy =    -1020.36883413  energy(sigma->0) =    -1020.36883413
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2954
    SETDIJ:  cpu time      3.7279: real time      3.7297
     EDDAV:  cpu time     25.2898: real time     25.3070
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3780: real time     29.4112

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1766031E-05  (-0.9369867E-06)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687783 magnetization      -0.1585119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.20806696
  -exchange      EXHF   =      2069.12836784
  -V(xc)+E(xc)   XCENC  =      1528.19086920
  PAW double counting   =     61066.55359566   -60457.34710655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86743839
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36883590 eV

  energy without entropy =    -1020.36883590  energy(sigma->0) =    -1020.36883590
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2963
    SETDIJ:  cpu time      3.7114: real time      3.7128
     EDDAV:  cpu time     25.2662: real time     25.2856
       DOS:  cpu time      0.0088: real time      0.0090
    CHARGE:  cpu time      0.0851: real time      0.0858
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3693: real time     29.3918

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1610347E-05  (-0.8336713E-06)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687779 magnetization      -0.1584884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.20856131
  -exchange      EXHF   =      2069.12834527
  -V(xc)+E(xc)   XCENC  =      1528.19087952
  PAW double counting   =     61066.55668051   -60457.35020268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86692211
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36883751 eV

  energy without entropy =    -1020.36883751  energy(sigma->0) =    -1020.36883751
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.3102
    SETDIJ:  cpu time      3.7607: real time      3.7627
     EDDAV:  cpu time     25.1842: real time     25.1999
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3194: real time     29.3514

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1506276E-05  (-0.7772511E-06)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687659 magnetization      -0.1584563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.20905042
  -exchange      EXHF   =      2069.12836084
  -V(xc)+E(xc)   XCENC  =      1528.19089733
  PAW double counting   =     61066.55889984   -60457.35242061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86646928
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36883901 eV

  energy without entropy =    -1020.36883901  energy(sigma->0) =    -1020.36883901
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2942
    SETDIJ:  cpu time      3.7029: real time      3.7049
     EDDAV:  cpu time     25.3040: real time     25.3231
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3655: real time     29.4009

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1412067E-05  (-0.7664954E-06)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687370 magnetization      -0.1584276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.20963682
  -exchange      EXHF   =      2069.12840158
  -V(xc)+E(xc)   XCENC  =      1528.19092200
  PAW double counting   =     61066.56122534   -60457.35478314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86591267
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36884042 eV

  energy without entropy =    -1020.36884042  energy(sigma->0) =    -1020.36884042
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2966
    SETDIJ:  cpu time      3.7125: real time      3.7145
     EDDAV:  cpu time     25.2920: real time     25.3088
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0787: real time      0.0787
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3661: real time     29.4008

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1323093E-05  (-0.7383074E-06)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687330 magnetization      -0.1584131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.21026786
  -exchange      EXHF   =      2069.12839145
  -V(xc)+E(xc)   XCENC  =      1528.19093615
  PAW double counting   =     61066.56360836   -60457.35725067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86520249
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36884175 eV

  energy without entropy =    -1020.36884175  energy(sigma->0) =    -1020.36884175
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2955
    SETDIJ:  cpu time      3.7231: real time      3.7250
     EDDAV:  cpu time     24.9769: real time     24.9923
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.0748: real time     29.0923

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1269473E-05  (-0.6665116E-06)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687472 magnetization      -0.1584010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.21067482
  -exchange      EXHF   =      2069.12831354
  -V(xc)+E(xc)   XCENC  =      1528.19093384
  PAW double counting   =     61066.56547792   -60457.35917466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86466213
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36884302 eV

  energy without entropy =    -1020.36884302  energy(sigma->0) =    -1020.36884302
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.2939
    SETDIJ:  cpu time      3.6979: real time      3.6996
     EDDAV:  cpu time     25.0799: real time     25.0969
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.1505: real time     29.1694

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1177164E-05  (-0.6151259E-06)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687528 magnetization      -0.1583842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.21090253
  -exchange      EXHF   =      2069.12831528
  -V(xc)+E(xc)   XCENC  =      1528.19094008
  PAW double counting   =     61066.56698616   -60457.36067055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86445594
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36884419 eV

  energy without entropy =    -1020.36884419  energy(sigma->0) =    -1020.36884419
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2964
    SETDIJ:  cpu time      3.7323: real time      3.7336
     EDDAV:  cpu time     25.0239: real time     25.0402
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.1169: real time     29.1502

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.1145310E-05  (-0.5937879E-06)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687386 magnetization      -0.1583584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.21107055
  -exchange      EXHF   =      2069.12832995
  -V(xc)+E(xc)   XCENC  =      1528.19095302
  PAW double counting   =     61066.56848718   -60457.36215190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86433633
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36884534 eV

  energy without entropy =    -1020.36884534  energy(sigma->0) =    -1020.36884534
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2952
    SETDIJ:  cpu time      3.7006: real time      3.7019
     EDDAV:  cpu time     25.2196: real time     25.2380
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.2936: real time     29.3139

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1086388E-05  (-0.5952987E-06)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687137 magnetization      -0.1583349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.21141566
  -exchange      EXHF   =      2069.12837635
  -V(xc)+E(xc)   XCENC  =      1528.19097062
  PAW double counting   =     61066.56954081   -60457.36323479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86402704
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36884643 eV

  energy without entropy =    -1020.36884643  energy(sigma->0) =    -1020.36884643
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2961
    SETDIJ:  cpu time      3.7018: real time      3.7035
     EDDAV:  cpu time     25.1903: real time     25.2077
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.2494: real time     29.2862

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1035948E-05  (-0.5905037E-06)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687100 magnetization      -0.1583265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.21184537
  -exchange      EXHF   =      2069.12838308
  -V(xc)+E(xc)   XCENC  =      1528.19098197
  PAW double counting   =     61066.57124566   -60457.36501614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86353995
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36884746 eV

  energy without entropy =    -1020.36884746  energy(sigma->0) =    -1020.36884746
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2965
    SETDIJ:  cpu time      3.7015: real time      3.7034
     EDDAV:  cpu time     24.9043: real time     24.9214
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     28.9647: real time     29.0000

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.1013637E-05  (-0.5342470E-06)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687272 magnetization      -0.1583209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.21209075
  -exchange      EXHF   =      2069.12829563
  -V(xc)+E(xc)   XCENC  =      1528.19097155
  PAW double counting   =     61066.57227815   -60457.36609507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86315127
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36884847 eV

  energy without entropy =    -1020.36884847  energy(sigma->0) =    -1020.36884847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2965: real time      0.2966
    SETDIJ:  cpu time      3.7284: real time      3.7301
     EDDAV:  cpu time     25.0077: real time     25.0251
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.0339: real time     29.0530

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.9421433E-06  (-0.4957891E-06)
 number of electron     762.0000073 magnetization      -0.0000001
 augmentation part      -16.4687272 magnetization      -0.1583209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.93201471
  -Hartree energ DENC   =    -10731.21213254
  -exchange      EXHF   =      2069.12828568
  -V(xc)+E(xc)   XCENC  =      1528.19097239
  PAW double counting   =     61066.57315491   -60457.36695101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.86312214
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.36884942 eV

  energy without entropy =    -1020.36884942  energy(sigma->0) =    -1020.36884942
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6867       2 -73.6138       3 -73.6923       4 -73.6314       5 -73.6689
       6 -73.6134       7 -73.6467       8 -73.6042       9 -73.1460      10 -73.5199
      11 -73.7640      12 -73.8030      13 -73.7392      14 -73.5817      15 -73.5205
      16 -73.6303      17 -69.8683      18 -73.6016      19 -73.6626      20 -73.0980
      21 -72.4202      22 -73.6099      23 -73.6507      24 -73.7538      25 -73.6605
      26 -73.6331      27 -73.6734      28 -73.6470      29 -73.6547      30 -73.5956
      31 -73.6620      32 -73.5437      33 -61.2330      34 -61.1768      35 -61.2507
      36 -61.1906      37 -61.3296      38 -61.2935      39 -61.2999      40 -61.2413
      41 -61.2170      42 -61.3254      43 -61.1647      44 -61.1343      45 -61.2407
      46 -61.3536      47 -61.1792      48 -61.2791      49 -61.3060      50 -61.2659
      51 -61.2861      52 -61.3288      53 -61.2727      54 -61.2625      55 -61.1822
      56 -61.1552      57 -61.3764      58 -61.2826      59 -61.2037      60 -61.0949
      61 -61.2727      62 -61.2131      63 -61.3239      64 -61.4801      65 -61.1817
      66 -61.2913      67 -61.2457      68 -61.1954      69 -61.1610      70 -61.2890
      71 -61.3126      72 -61.2809      73 -61.1989      74 -61.3847      75 -61.2914
      76 -61.3086      77 -61.3752      78 -61.1690      79 -61.1616      80 -61.0548
      81 -61.2799      82 -61.3535      83 -61.2511      84 -61.3516      85 -61.2413
      86 -61.3092      87 -61.2257      88 -61.2047      89 -61.1674      90 -61.2643
      91 -61.2977      92 -61.1934      93 -61.1527      94 -61.3592      95 -61.1718



 E-fermi :   7.7420     XC(G=0):  -9.3700     alpha+bet :-16.8580

 Fermi energy:         7.8507534505

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5286      1.00000
      2     -30.4145      1.00000
      3     -30.3948      1.00000
      4     -30.3876      1.00000
      5     -30.3617      1.00000
      6     -30.3605      1.00000
      7     -30.3464      1.00000
      8     -30.3285      1.00000
      9     -30.3198      1.00000
     10     -30.2985      1.00000
     11     -30.2919      1.00000
     12     -30.2824      1.00000
     13     -30.2736      1.00000
     14     -30.2669      1.00000
     15     -30.2630      1.00000
     16     -30.2553      1.00000
     17     -30.2529      1.00000
     18     -30.2478      1.00000
     19     -30.2419      1.00000
     20     -30.2303      1.00000
     21     -30.2235      1.00000
     22     -30.2124      1.00000
     23     -30.1921      1.00000
     24     -30.1813      1.00000
     25     -30.1704      1.00000
     26     -30.1533      1.00000
     27     -30.1433      1.00000
     28     -30.1240      1.00000
     29     -30.1023      1.00000
     30     -30.0643      1.00000
     31     -29.7109      1.00000
     32     -28.0143      1.00000
     33     -16.0867      1.00000
     34     -16.0574      1.00000
     35     -16.0535      1.00000
     36     -15.7655      1.00000
     37     -15.7139      1.00000
     38     -15.7009      1.00000
     39     -15.6874      1.00000
     40     -15.3676      1.00000
     41     -15.3258      1.00000
     42     -15.3238      1.00000
     43     -15.3137      1.00000
     44     -15.2935      1.00000
     45     -15.2705      1.00000
     46     -15.2540      1.00000
     47     -15.2407      1.00000
     48     -15.2216      1.00000
     49     -15.2159      1.00000
     50     -15.2020      1.00000
     51     -15.1935      1.00000
     52     -15.1793      1.00000
     53     -15.1724      1.00000
     54     -15.1594      1.00000
     55     -15.1525      1.00000
     56     -15.1440      1.00000
     57     -15.1389      1.00000
     58     -15.1313      1.00000
     59     -15.1135      1.00000
     60     -15.0922      1.00000
     61     -15.0778      1.00000
     62     -15.0600      1.00000
     63     -15.0526      1.00000
     64     -15.0439      1.00000
     65     -15.0240      1.00000
     66     -14.9609      1.00000
     67     -14.9253      1.00000
     68     -14.8999      1.00000
     69     -14.6265      1.00000
     70     -14.4613      1.00000
     71     -14.4257      1.00000
     72     -14.4085      1.00000
     73     -14.3769      1.00000
     74     -14.3541      1.00000
     75     -14.3475      1.00000
     76     -14.3378      1.00000
     77     -14.3300      1.00000
     78     -14.3285      1.00000
     79     -14.2762      1.00000
     80     -14.2553      1.00000
     81     -13.8697      1.00000
     82     -13.2820      1.00000
     83     -13.2044      1.00000
     84     -13.1998      1.00000
     85     -13.1900      1.00000
     86     -13.1708      1.00000
     87     -13.1529      1.00000
     88     -13.1504      1.00000
     89     -12.9934      1.00000
     90     -12.8287      1.00000
     91     -12.8237      1.00000
     92     -12.8147      1.00000
     93     -12.7917      1.00000
     94     -12.7677      1.00000
     95     -12.4776      1.00000
     96     -12.0545      1.00000
     97     -12.0446      1.00000
     98     -12.0380      1.00000
     99     -12.0270      1.00000
    100     -12.0057      1.00000
    101     -12.0029      1.00000
    102     -11.9814      1.00000
    103     -11.9706      1.00000
    104     -11.9661      1.00000
    105     -11.8834      1.00000
    106     -11.8635      1.00000
    107     -11.8511      1.00000
    108     -11.7006      1.00000
    109     -11.6947      1.00000
    110     -11.6835      1.00000
    111     -11.6800      1.00000
    112     -11.6687      1.00000
    113     -11.6578      1.00000
    114     -11.6490      1.00000
    115     -11.6385      1.00000
    116     -11.6367      1.00000
    117     -11.6243      1.00000
    118     -11.6214      1.00000
    119     -11.6191      1.00000
    120     -11.6102      1.00000
    121     -11.6046      1.00000
    122     -11.6014      1.00000
    123     -11.5945      1.00000
    124     -11.5773      1.00000
    125     -11.5724      1.00000
    126     -11.5694      1.00000
    127     -11.5661      1.00000
    128     -11.5551      1.00000
    129     -11.5435      1.00000
    130     -11.5335      1.00000
    131     -11.5320      1.00000
    132     -11.5254      1.00000
    133     -11.5066      1.00000
    134     -11.4939      1.00000
    135     -11.4829      1.00000
    136     -11.4275      1.00000
    137     -11.3266      1.00000
    138     -11.3033      1.00000
    139     -11.2745      1.00000
    140     -10.9628      1.00000
    141     -10.9151      1.00000
    142     -10.8065      1.00000
    143     -10.4389      1.00000
    144     -10.0712      1.00000
    145     -10.0602      1.00000
    146     -10.0550      1.00000
    147     -10.0334      1.00000
    148     -10.0174      1.00000
    149      -9.9997      1.00000
    150      -9.9927      1.00000
    151      -9.9795      1.00000
    152      -9.9240      1.00000
    153      -9.8920      1.00000
    154      -9.8860      1.00000
    155      -9.7244      1.00000
    156      -9.6226      1.00000
    157      -9.5790      1.00000
    158      -9.5658      1.00000
    159      -9.5542      1.00000
    160      -9.5345      1.00000
    161      -9.5257      1.00000
    162      -9.5180      1.00000
    163      -9.5070      1.00000
    164      -9.4882      1.00000
    165      -9.4304      1.00000
    166      -9.4153      1.00000
    167      -9.3665      1.00000
    168      -9.3418      1.00000
    169      -9.3373      1.00000
    170      -9.3116      1.00000
    171      -9.2760      1.00000
    172      -9.2625      1.00000
    173      -9.2528      1.00000
    174      -9.2338      1.00000
    175      -9.2222      1.00000
    176      -9.2013      1.00000
    177      -9.1881      1.00000
    178      -9.1629      1.00000
    179      -9.1439      1.00000
    180      -9.1267      1.00000
    181      -9.0876      1.00000
    182      -8.9572      1.00000
    183      -8.9047      1.00000
    184      -8.8609      1.00000
    185      -8.6224      1.00000
    186      -8.4986      1.00000
    187      -8.4573      1.00000
    188      -8.4359      1.00000
    189      -7.7991      1.00000
    190      -7.7058      1.00000
    191      -7.6864      1.00000
    192       0.2604      1.00000
    193       0.2628      1.00000
    194       0.2657      1.00000
    195       0.2774      1.00000
    196       0.2845      1.00000
    197       0.2889      1.00000
    198       1.1827      1.00000
    199       1.1965      1.00000
    200       1.2043      1.00000
    201       1.2231      1.00000
    202       1.2287      1.00000
    203       1.2348      1.00000
    204       1.2506      1.00000
    205       1.2556      1.00000
    206       1.2621      1.00000
    207       1.2741      1.00000
    208       1.2957      1.00000
    209       1.3143      1.00000
    210       1.3246      1.00000
    211       1.3335      1.00000
    212       1.3430      1.00000
    213       1.3478      1.00000
    214       1.3603      1.00000
    215       1.3605      1.00000
    216       1.3629      1.00000
    217       1.3709      1.00000
    218       1.3798      1.00000
    219       1.3827      1.00000
    220       1.4104      1.00000
    221       1.4389      1.00000
    222       1.4533      1.00000
    223       1.4675      1.00000
    224       1.5763      1.00000
    225       1.5902      1.00000
    226       1.6119      1.00000
    227       1.6163      1.00000
    228       1.6269      1.00000
    229       1.6342      1.00000
    230       1.6546      1.00000
    231       1.6610      1.00000
    232       1.6627      1.00000
    233       1.6751      1.00000
    234       1.6853      1.00000
    235       1.6860      1.00000
    236       1.6899      1.00000
    237       1.7012      1.00000
    238       1.7062      1.00000
    239       1.7072      1.00000
    240       1.7279      1.00000
    241       1.7394      1.00000
    242       1.7440      1.00000
    243       1.7691      1.00000
    244       1.7784      1.00000
    245       1.7865      1.00000
    246       1.8036      1.00000
    247       1.8440      1.00000
    248       1.8847      1.00000
    249       1.9054      1.00000
    250       1.9146      1.00000
    251       1.9441      1.00000
    252       1.9733      1.00000
    253       1.9786      1.00000
    254       2.0083      1.00000
    255       2.0162      1.00000
    256       2.0215      1.00000
    257       2.0651      1.00000
    258       2.1244      1.00000
    259       2.1375      1.00000
    260       2.1431      1.00000
    261       2.1605      1.00000
    262       2.1808      1.00000
    263       2.2203      1.00000
    264       2.2317      1.00000
    265       2.2591      1.00000
    266       2.4866      1.00000
    267       2.5041      1.00000
    268       2.5079      1.00000
    269       2.5285      1.00000
    270       2.5305      1.00000
    271       2.5387      1.00000
    272       2.5473      1.00000
    273       2.5497      1.00000
    274       2.5772      1.00000
    275       2.6702      1.00000
    276       2.6927      1.00000
    277       2.7159      1.00000
    278       2.8834      1.00000
    279       2.9643      1.00000
    280       2.9805      1.00000
    281       2.9988      1.00000
    282       3.0120      1.00000
    283       3.0168      1.00000
    284       3.0307      1.00000
    285       3.0369      1.00000
    286       3.0460      1.00000
    287       3.0890      1.00000
    288       3.1058      1.00000
    289       3.1278      1.00000
    290       3.1324      1.00000
    291       3.1475      1.00000
    292       3.1634      1.00000
    293       3.1691      1.00000
    294       3.1873      1.00000
    295       3.1953      1.00000
    296       3.2091      1.00000
    297       3.2266      1.00000
    298       3.2425      1.00000
    299       3.2706      1.00000
    300       3.2837      1.00000
    301       3.2922      1.00000
    302       3.3052      1.00000
    303       3.3181      1.00000
    304       3.3193      1.00000
    305       3.3296      1.00000
    306       3.3403      1.00000
    307       3.3511      1.00000
    308       3.3692      1.00000
    309       3.3733      1.00000
    310       3.3846      1.00000
    311       3.3894      1.00000
    312       3.4090      1.00000
    313       3.4226      1.00000
    314       3.4317      1.00000
    315       3.4626      1.00000
    316       3.4740      1.00000
    317       3.4897      1.00000
    318       3.4991      1.00000
    319       3.5225      1.00000
    320       3.5347      1.00000
    321       3.5389      1.00000
    322       3.5781      1.00000
    323       3.5988      1.00000
    324       3.6041      1.00000
    325       3.6210      1.00000
    326       3.6327      1.00000
    327       3.6484      1.00000
    328       3.7098      1.00000
    329       3.7160      1.00000
    330       3.7311      1.00000
    331       3.7545      1.00000
    332       3.7774      1.00000
    333       3.7876      1.00000
    334       3.8324      1.00000
    335       3.8408      1.00000
    336       3.8486      1.00000
    337       3.8538      1.00000
    338       3.8646      1.00000
    339       3.8691      1.00000
    340       3.8764      1.00000
    341       3.8918      1.00000
    342       3.9043      1.00000
    343       3.9054      1.00000
    344       3.9267      1.00000
    345       3.9308      1.00000
    346       3.9371      1.00000
    347       3.9437      1.00000
    348       3.9531      1.00000
    349       3.9664      1.00000
    350       3.9878      1.00000
    351       4.0209      1.00000
    352       4.0259      1.00000
    353       4.0417      1.00000
    354       4.0932      1.00000
    355       4.1025      1.00000
    356       4.1163      1.00000
    357       4.3051      1.00000
    358       4.3382      1.00000
    359       4.3867      1.00000
    360       4.4089      1.00000
    361       4.4165      1.00000
    362       4.4250      1.00000
    363       4.4400      1.00000
    364       4.4566      1.00000
    365       4.4597      1.00000
    366       4.4682      1.00000
    367       4.4738      1.00000
    368       4.4869      1.00000
    369       4.6328      1.00000
    370       4.6408      1.00000
    371       4.6568      1.00000
    372       4.7185      1.00000
    373       4.7390      1.00000
    374       4.7432      1.00000
    375       4.7454      1.00000
    376       4.7527      1.00000
    377       4.7616      1.00000
    378       4.7670      1.00000
    379       4.7818      1.00000
    380       4.7952      1.00000
    381       7.6019      1.00000
    382       8.3965      0.00000
    383       8.4342      0.00000
    384       8.4950      0.00000
    385       8.5133      0.00000
    386       8.5292      0.00000
    387       8.5509      0.00000
    388       8.5735      0.00000
    389       8.5751      0.00000
    390       8.5815      0.00000
    391       8.5832      0.00000
    392       8.5885      0.00000
    393       8.6140      0.00000
    394       8.6344      0.00000
    395       8.6375      0.00000
    396       8.6470      0.00000
    397       8.6531      0.00000
    398       8.6581      0.00000
    399       8.6624      0.00000
    400       8.6694      0.00000
    401       8.6721      0.00000
    402       8.6728      0.00000
    403       8.6755      0.00000
    404       8.6778      0.00000
    405       8.6838      0.00000
    406       8.6970      0.00000
    407       8.7040      0.00000
    408       8.7069      0.00000
    409       8.7126      0.00000
    410       8.7253      0.00000
    411       8.7316      0.00000
    412       8.7413      0.00000
    413       8.7477      0.00000
    414       8.7486      0.00000
    415       8.7700      0.00000
    416       8.7722      0.00000
    417       8.7803      0.00000
    418       8.7847      0.00000
    419       8.7861      0.00000
    420       8.7905      0.00000
    421       8.7920      0.00000
    422       8.7965      0.00000
    423       8.7994      0.00000
    424       8.8025      0.00000
    425       8.8082      0.00000
    426       8.8141      0.00000
    427       8.8165      0.00000
    428       8.8184      0.00000
    429       8.8228      0.00000
    430       8.8267      0.00000
    431       8.8292      0.00000
    432       8.8329      0.00000
    433       8.8363      0.00000
    434       8.8412      0.00000
    435       8.8466      0.00000
    436       8.8511      0.00000
    437       8.8557      0.00000
    438       8.8656      0.00000
    439       8.8699      0.00000
    440       8.8767      0.00000
    441       8.8780      0.00000
    442       8.8864      0.00000
    443       8.8895      0.00000
    444       8.8959      0.00000
    445       8.9025      0.00000
    446       8.9077      0.00000
    447       8.9201      0.00000
    448       8.9207      0.00000
    449       8.9233      0.00000
    450       8.9285      0.00000
    451       8.9343      0.00000
    452       8.9406      0.00000
    453       8.9469      0.00000
    454       8.9544      0.00000
    455       8.9634      0.00000
    456       8.9654      0.00000
    457       8.9678      0.00000
    458       8.9689      0.00000
    459       8.9707      0.00000
    460       8.9770      0.00000
    461       8.9830      0.00000
    462       8.9861      0.00000
    463       8.9906      0.00000
    464       8.9959      0.00000
 Fermi energy:         7.7420194657

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5256      1.00000
      2     -30.4124      1.00000
      3     -30.3935      1.00000
      4     -30.3862      1.00000
      5     -30.3605      1.00000
      6     -30.3586      1.00000
      7     -30.3450      1.00000
      8     -30.3274      1.00000
      9     -30.3187      1.00000
     10     -30.2982      1.00000
     11     -30.2912      1.00000
     12     -30.2818      1.00000
     13     -30.2731      1.00000
     14     -30.2667      1.00000
     15     -30.2629      1.00000
     16     -30.2553      1.00000
     17     -30.2535      1.00000
     18     -30.2468      1.00000
     19     -30.2404      1.00000
     20     -30.2299      1.00000
     21     -30.2224      1.00000
     22     -30.2120      1.00000
     23     -30.1902      1.00000
     24     -30.1807      1.00000
     25     -30.1697      1.00000
     26     -30.1530      1.00000
     27     -30.1407      1.00000
     28     -30.1250      1.00000
     29     -30.0011      1.00000
     30     -29.9552      1.00000
     31     -29.5107      1.00000
     32     -28.4500      1.00000
     33     -16.0852      1.00000
     34     -16.0569      1.00000
     35     -16.0533      1.00000
     36     -15.7636      1.00000
     37     -15.7124      1.00000
     38     -15.7002      1.00000
     39     -15.6870      1.00000
     40     -15.3630      1.00000
     41     -15.3239      1.00000
     42     -15.3217      1.00000
     43     -15.3113      1.00000
     44     -15.2918      1.00000
     45     -15.2659      1.00000
     46     -15.2528      1.00000
     47     -15.2388      1.00000
     48     -15.2209      1.00000
     49     -15.2149      1.00000
     50     -15.2017      1.00000
     51     -15.1933      1.00000
     52     -15.1789      1.00000
     53     -15.1708      1.00000
     54     -15.1586      1.00000
     55     -15.1516      1.00000
     56     -15.1440      1.00000
     57     -15.1389      1.00000
     58     -15.1304      1.00000
     59     -15.1123      1.00000
     60     -15.0914      1.00000
     61     -15.0782      1.00000
     62     -15.0599      1.00000
     63     -15.0525      1.00000
     64     -15.0437      1.00000
     65     -15.0237      1.00000
     66     -14.9577      1.00000
     67     -14.9320      1.00000
     68     -14.9048      1.00000
     69     -14.6206      1.00000
     70     -14.4594      1.00000
     71     -14.4243      1.00000
     72     -14.4050      1.00000
     73     -14.3758      1.00000
     74     -14.3528      1.00000
     75     -14.3458      1.00000
     76     -14.3366      1.00000
     77     -14.3283      1.00000
     78     -14.3259      1.00000
     79     -14.2841      1.00000
     80     -14.2636      1.00000
     81     -13.8579      1.00000
     82     -13.2842      1.00000
     83     -13.2074      1.00000
     84     -13.2009      1.00000
     85     -13.1924      1.00000
     86     -13.1729      1.00000
     87     -13.1574      1.00000
     88     -13.1513      1.00000
     89     -12.9957      1.00000
     90     -12.8307      1.00000
     91     -12.8247      1.00000
     92     -12.8163      1.00000
     93     -12.7942      1.00000
     94     -12.7682      1.00000
     95     -12.4778      1.00000
     96     -12.0540      1.00000
     97     -12.0430      1.00000
     98     -12.0319      1.00000
     99     -12.0223      1.00000
    100     -12.0023      1.00000
    101     -11.9945      1.00000
    102     -11.9740      1.00000
    103     -11.9660      1.00000
    104     -11.9580      1.00000
    105     -11.8787      1.00000
    106     -11.8627      1.00000
    107     -11.8454      1.00000
    108     -11.6996      1.00000
    109     -11.6929      1.00000
    110     -11.6808      1.00000
    111     -11.6767      1.00000
    112     -11.6658      1.00000
    113     -11.6524      1.00000
    114     -11.6448      1.00000
    115     -11.6357      1.00000
    116     -11.6333      1.00000
    117     -11.6218      1.00000
    118     -11.6191      1.00000
    119     -11.6166      1.00000
    120     -11.6063      1.00000
    121     -11.6021      1.00000
    122     -11.5969      1.00000
    123     -11.5878      1.00000
    124     -11.5757      1.00000
    125     -11.5701      1.00000
    126     -11.5583      1.00000
    127     -11.5533      1.00000
    128     -11.5493      1.00000
    129     -11.5411      1.00000
    130     -11.5283      1.00000
    131     -11.5215      1.00000
    132     -11.5169      1.00000
    133     -11.4774      1.00000
    134     -11.4666      1.00000
    135     -11.4424      1.00000
    136     -11.3822      1.00000
    137     -11.3274      1.00000
    138     -11.2873      1.00000
    139     -11.2372      1.00000
    140     -11.0128      1.00000
    141     -10.9239      1.00000
    142     -10.8749      1.00000
    143     -10.4947      1.00000
    144     -10.0665      1.00000
    145     -10.0566      1.00000
    146     -10.0489      1.00000
    147     -10.0283      1.00000
    148     -10.0126      1.00000
    149      -9.9898      1.00000
    150      -9.9817      1.00000
    151      -9.9713      1.00000
    152      -9.9336      1.00000
    153      -9.9097      1.00000
    154      -9.8972      1.00000
    155      -9.7585      1.00000
    156      -9.6229      1.00000
    157      -9.5751      1.00000
    158      -9.5659      1.00000
    159      -9.5547      1.00000
    160      -9.5385      1.00000
    161      -9.5291      1.00000
    162      -9.5144      1.00000
    163      -9.5071      1.00000
    164      -9.4840      1.00000
    165      -9.4342      1.00000
    166      -9.4168      1.00000
    167      -9.3688      1.00000
    168      -9.3430      1.00000
    169      -9.3360      1.00000
    170      -9.3078      1.00000
    171      -9.2732      1.00000
    172      -9.2585      1.00000
    173      -9.2476      1.00000
    174      -9.2228      1.00000
    175      -9.2139      1.00000
    176      -9.1941      1.00000
    177      -9.1791      1.00000
    178      -9.1584      1.00000
    179      -9.1378      1.00000
    180      -9.0975      1.00000
    181      -9.0780      1.00000
    182      -9.0338      1.00000
    183      -8.9827      1.00000
    184      -8.9458      1.00000
    185      -8.6316      1.00000
    186      -8.5022      1.00000
    187      -8.4799      1.00000
    188      -8.4704      1.00000
    189      -7.7999      1.00000
    190      -7.7136      1.00000
    191      -7.7035      1.00000
    192       0.2591      1.00000
    193       0.2621      1.00000
    194       0.2649      1.00000
    195       0.2765      1.00000
    196       0.2830      1.00000
    197       0.2878      1.00000
    198       1.1812      1.00000
    199       1.1951      1.00000
    200       1.2037      1.00000
    201       1.2216      1.00000
    202       1.2252      1.00000
    203       1.2334      1.00000
    204       1.2494      1.00000
    205       1.2534      1.00000
    206       1.2600      1.00000
    207       1.2715      1.00000
    208       1.2943      1.00000
    209       1.3136      1.00000
    210       1.3230      1.00000
    211       1.3330      1.00000
    212       1.3417      1.00000
    213       1.3473      1.00000
    214       1.3582      1.00000
    215       1.3591      1.00000
    216       1.3614      1.00000
    217       1.3702      1.00000
    218       1.3795      1.00000
    219       1.3813      1.00000
    220       1.4086      1.00000
    221       1.4370      1.00000
    222       1.4525      1.00000
    223       1.4667      1.00000
    224       1.5771      1.00000
    225       1.5888      1.00000
    226       1.6126      1.00000
    227       1.6224      1.00000
    228       1.6255      1.00000
    229       1.6320      1.00000
    230       1.6535      1.00000
    231       1.6606      1.00000
    232       1.6615      1.00000
    233       1.6749      1.00000
    234       1.6844      1.00000
    235       1.6854      1.00000
    236       1.6885      1.00000
    237       1.7003      1.00000
    238       1.7035      1.00000
    239       1.7069      1.00000
    240       1.7267      1.00000
    241       1.7381      1.00000
    242       1.7430      1.00000
    243       1.7678      1.00000
    244       1.7778      1.00000
    245       1.7866      1.00000
    246       1.8037      1.00000
    247       1.8444      1.00000
    248       1.8865      1.00000
    249       1.9038      1.00000
    250       1.9125      1.00000
    251       1.9427      1.00000
    252       1.9727      1.00000
    253       1.9780      1.00000
    254       2.0062      1.00000
    255       2.0143      1.00000
    256       2.0208      1.00000
    257       2.0600      1.00000
    258       2.1241      1.00000
    259       2.1379      1.00000
    260       2.1418      1.00000
    261       2.1584      1.00000
    262       2.1788      1.00000
    263       2.2183      1.00000
    264       2.2284      1.00000
    265       2.2571      1.00000
    266       2.4932      1.00000
    267       2.5026      1.00000
    268       2.5071      1.00000
    269       2.5276      1.00000
    270       2.5292      1.00000
    271       2.5371      1.00000
    272       2.5460      1.00000
    273       2.5489      1.00000
    274       2.5762      1.00000
    275       2.6691      1.00000
    276       2.6926      1.00000
    277       2.7155      1.00000
    278       2.8889      1.00000
    279       2.9632      1.00000
    280       2.9797      1.00000
    281       2.9975      1.00000
    282       3.0105      1.00000
    283       3.0158      1.00000
    284       3.0300      1.00000
    285       3.0365      1.00000
    286       3.0463      1.00000
    287       3.0918      1.00000
    288       3.1038      1.00000
    289       3.1299      1.00000
    290       3.1311      1.00000
    291       3.1469      1.00000
    292       3.1615      1.00000
    293       3.1680      1.00000
    294       3.1851      1.00000
    295       3.1918      1.00000
    296       3.2080      1.00000
    297       3.2247      1.00000
    298       3.2407      1.00000
    299       3.2699      1.00000
    300       3.2829      1.00000
    301       3.2932      1.00000
    302       3.3063      1.00000
    303       3.3165      1.00000
    304       3.3194      1.00000
    305       3.3283      1.00000
    306       3.3391      1.00000
    307       3.3499      1.00000
    308       3.3678      1.00000
    309       3.3717      1.00000
    310       3.3836      1.00000
    311       3.3876      1.00000
    312       3.4064      1.00000
    313       3.4218      1.00000
    314       3.4300      1.00000
    315       3.4613      1.00000
    316       3.4728      1.00000
    317       3.4890      1.00000
    318       3.4954      1.00000
    319       3.5182      1.00000
    320       3.5326      1.00000
    321       3.5367      1.00000
    322       3.5714      1.00000
    323       3.5962      1.00000
    324       3.6022      1.00000
    325       3.6181      1.00000
    326       3.6297      1.00000
    327       3.6460      1.00000
    328       3.7067      1.00000
    329       3.7152      1.00000
    330       3.7286      1.00000
    331       3.7554      1.00000
    332       3.7768      1.00000
    333       3.7855      1.00000
    334       3.8332      1.00000
    335       3.8413      1.00000
    336       3.8497      1.00000
    337       3.8531      1.00000
    338       3.8643      1.00000
    339       3.8673      1.00000
    340       3.8767      1.00000
    341       3.8902      1.00000
    342       3.9028      1.00000
    343       3.9056      1.00000
    344       3.9258      1.00000
    345       3.9298      1.00000
    346       3.9355      1.00000
    347       3.9435      1.00000
    348       3.9518      1.00000
    349       3.9662      1.00000
    350       3.9866      1.00000
    351       4.0220      1.00000
    352       4.0253      1.00000
    353       4.0378      1.00000
    354       4.0933      1.00000
    355       4.1014      1.00000
    356       4.1158      1.00000
    357       4.3055      1.00000
    358       4.3384      1.00000
    359       4.3843      1.00000
    360       4.4069      1.00000
    361       4.4140      1.00000
    362       4.4234      1.00000
    363       4.4341      1.00000
    364       4.4550      1.00000
    365       4.4578      1.00000
    366       4.4649      1.00000
    367       4.4707      1.00000
    368       4.4851      1.00000
    369       4.6319      1.00000
    370       4.6418      1.00000
    371       4.6568      1.00000
    372       4.7176      1.00000
    373       4.7367      1.00000
    374       4.7399      1.00000
    375       4.7443      1.00000
    376       4.7519      1.00000
    377       4.7611      1.00000
    378       4.7650      1.00000
    379       4.7766      1.00000
    380       4.7899      1.00000
    381       7.4986      1.00000
    382       8.4804      0.00000
    383       8.4831      0.00000
    384       8.4995      0.00000
    385       8.5128      0.00000
    386       8.5774      0.00000
    387       8.5782      0.00000
    388       8.5802      0.00000
    389       8.5830      0.00000
    390       8.5877      0.00000
    391       8.5902      0.00000
    392       8.6364      0.00000
    393       8.6395      0.00000
    394       8.6485      0.00000
    395       8.6551      0.00000
    396       8.6592      0.00000
    397       8.6641      0.00000
    398       8.6672      0.00000
    399       8.6680      0.00000
    400       8.6717      0.00000
    401       8.6755      0.00000
    402       8.6794      0.00000
    403       8.6902      0.00000
    404       8.6979      0.00000
    405       8.7043      0.00000
    406       8.7085      0.00000
    407       8.7145      0.00000
    408       8.7294      0.00000
    409       8.7339      0.00000
    410       8.7413      0.00000
    411       8.7468      0.00000
    412       8.7494      0.00000
    413       8.7724      0.00000
    414       8.7776      0.00000
    415       8.7816      0.00000
    416       8.7866      0.00000
    417       8.7877      0.00000
    418       8.7918      0.00000
    419       8.7938      0.00000
    420       8.7988      0.00000
    421       8.8009      0.00000
    422       8.8045      0.00000
    423       8.8106      0.00000
    424       8.8150      0.00000
    425       8.8163      0.00000
    426       8.8206      0.00000
    427       8.8253      0.00000
    428       8.8283      0.00000
    429       8.8303      0.00000
    430       8.8357      0.00000
    431       8.8399      0.00000
    432       8.8420      0.00000
    433       8.8500      0.00000
    434       8.8532      0.00000
    435       8.8577      0.00000
    436       8.8662      0.00000
    437       8.8718      0.00000
    438       8.8787      0.00000
    439       8.8805      0.00000
    440       8.8882      0.00000
    441       8.8916      0.00000
    442       8.8943      0.00000
    443       8.9022      0.00000
    444       8.9088      0.00000
    445       8.9211      0.00000
    446       8.9224      0.00000
    447       8.9265      0.00000
    448       8.9308      0.00000
    449       8.9366      0.00000
    450       8.9396      0.00000
    451       8.9490      0.00000
    452       8.9540      0.00000
    453       8.9611      0.00000
    454       8.9657      0.00000
    455       8.9679      0.00000
    456       8.9698      0.00000
    457       8.9718      0.00000
    458       8.9765      0.00000
    459       8.9785      0.00000
    460       8.9849      0.00000
    461       8.9873      0.00000
    462       8.9908      0.00000
    463       8.9914      0.00000
    464       9.0067      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.762 -16.338   0.008   0.002   0.008  -0.005  -0.001  -0.005
-16.338   8.081  -0.004  -0.001  -0.004   0.003   0.001   0.003
  0.008  -0.004  10.600   0.003  -0.001  -5.317  -0.002   0.000
  0.002  -0.001   0.003  10.601   0.004  -0.002  -5.317  -0.003
  0.008  -0.004  -0.001   0.004  10.600   0.000  -0.003  -5.317
 -0.005   0.003  -5.317  -0.002   0.000  14.042   0.002  -0.000
 -0.001   0.001  -0.002  -5.317  -0.003   0.002  14.042   0.003
 -0.005   0.003   0.000  -0.003  -5.317  -0.000   0.003  14.043
 -0.000   0.000   0.003   0.000   0.002  -0.001  -0.000  -0.001
  0.002  -0.001   0.001   0.002   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.001  -0.001   0.001  -0.000   0.001
  0.002  -0.001   0.000   0.003   0.001  -0.000  -0.001  -0.000
  0.000  -0.000  -0.002  -0.000   0.002   0.001  -0.000  -0.001
  0.001  -0.000  -0.005  -0.000  -0.004   0.002   0.000   0.002
 -0.004   0.002  -0.001  -0.004  -0.000   0.001   0.002   0.000
 -0.000   0.000   0.002  -0.001   0.003  -0.001   0.001  -0.001
 -0.005   0.002  -0.000  -0.005  -0.001   0.000   0.002   0.001
 -0.000   0.000   0.004   0.000  -0.005  -0.002   0.000   0.002
  0.000  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.001   0.000  -0.000   0.000  -0.001   0.001  -0.000   0.001
  0.000  -0.000   0.008  -0.001  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.016   0.000  -0.001   0.004  -0.001
  0.000  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.000   0.000  -0.001  -0.001  -0.012   0.000   0.000   0.003
  0.000  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.001   0.000  -0.000   0.000  -0.001   0.001  -0.000   0.001
  0.000  -0.000   0.008  -0.001  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.000  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.000   0.000  -0.001  -0.001  -0.011   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.762 -16.338   0.008   0.002   0.008  -0.005  -0.001  -0.005
-16.338   8.081  -0.004  -0.001  -0.004   0.003   0.001   0.003
  0.008  -0.004  10.600   0.003  -0.001  -5.316  -0.002   0.000
  0.002  -0.001   0.003  10.600   0.004  -0.002  -5.316  -0.003
  0.008  -0.004  -0.001   0.004  10.600   0.000  -0.003  -5.317
 -0.005   0.003  -5.316  -0.002   0.000  14.042   0.002  -0.000
 -0.001   0.001  -0.002  -5.316  -0.003   0.002  14.042   0.003
 -0.005   0.003   0.000  -0.003  -5.317  -0.000   0.003  14.043
 -0.000   0.000   0.003   0.000   0.002  -0.001  -0.000  -0.001
  0.002  -0.001   0.001   0.002   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.001  -0.001   0.001  -0.000   0.001
  0.002  -0.001   0.000   0.003   0.001  -0.000  -0.001  -0.000
  0.000  -0.000  -0.002  -0.000   0.002   0.001  -0.000  -0.001
  0.001  -0.000  -0.005  -0.000  -0.004   0.002   0.000   0.002
 -0.004   0.002  -0.001  -0.004  -0.000   0.001   0.002   0.000
 -0.000   0.000   0.002  -0.001   0.003  -0.001   0.001  -0.001
 -0.005   0.002  -0.000  -0.005  -0.001   0.000   0.002   0.001
 -0.000   0.000   0.004   0.000  -0.005  -0.002   0.000   0.002
  0.000  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.001   0.000  -0.000   0.000  -0.001   0.001  -0.000   0.001
  0.000  -0.000   0.008  -0.001  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.016   0.000  -0.001   0.004  -0.001
  0.000  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.000   0.000  -0.001  -0.001  -0.012   0.000   0.000   0.003
  0.000  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.001   0.000  -0.000   0.000  -0.001   0.001  -0.000   0.001
  0.000  -0.000   0.008  -0.001  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.000  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.002  -0.001  -0.000   0.002
 -0.000   0.000  -0.001  -0.001  -0.011   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.001   0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000
 -0.309   0.943   0.007   0.000   0.008  -0.002  -0.000  -0.002  -0.005   0.026  -0.001   0.032   0.002  -0.001   0.006  -0.000
  0.001   0.007   2.060   0.001  -0.000  -0.083  -0.001   0.000   0.005   0.001   0.000  -0.002   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.001   2.059   0.001  -0.001  -0.082  -0.001  -0.001   0.005  -0.001   0.003  -0.001  -0.000  -0.000  -0.000
  0.001   0.008  -0.000   0.001   2.060   0.000  -0.001  -0.083   0.004  -0.001  -0.001   0.000   0.002  -0.000  -0.000   0.000
  0.000  -0.002  -0.083  -0.001   0.000   0.018   0.001  -0.000  -0.002  -0.001  -0.000   0.001  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.001  -0.082  -0.001   0.001   0.018   0.001   0.001  -0.002   0.000  -0.002   0.000   0.000  -0.000   0.000
  0.000  -0.002   0.000  -0.001  -0.083  -0.000   0.001   0.018  -0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.005   0.005  -0.001   0.004  -0.002   0.001  -0.002   0.767   0.037  -0.000   0.030  -0.015   0.150   0.008  -0.000
  0.000   0.026   0.001   0.005  -0.001  -0.001  -0.002   0.001   0.037   0.763   0.009  -0.005   0.004   0.008   0.149   0.002
  0.000  -0.001   0.000  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.009   0.264  -0.008  -0.000  -0.000   0.002   0.047
 -0.000   0.032  -0.002   0.003   0.000   0.001  -0.002  -0.000   0.030  -0.005  -0.008   0.766  -0.002   0.007  -0.001  -0.002
 -0.000   0.002   0.000  -0.001   0.002  -0.000   0.000  -0.000  -0.015   0.004  -0.000  -0.002   0.267  -0.003   0.001  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.150   0.008  -0.000   0.007  -0.003   0.031   0.002  -0.000
  0.001   0.006  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.008   0.149   0.002  -0.001   0.001   0.002   0.031   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.002   0.047  -0.002  -0.000  -0.000   0.000   0.009
  0.001   0.007  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.007  -0.001  -0.002   0.150  -0.000   0.002  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.003   0.001  -0.000  -0.000   0.048  -0.001   0.000   0.000
  0.000   0.037   0.250   0.014  -0.017  -0.162  -0.012   0.012   0.024  -0.002  -0.006   0.017   0.015   0.004  -0.001  -0.001
 -0.000  -0.030   0.028  -0.005   0.021  -0.032   0.005  -0.027   0.019   0.052   0.032   0.067   0.053   0.003   0.010   0.006
 -0.002   0.030   0.183   0.009  -0.002  -0.122  -0.015   0.001   0.011  -0.007   0.019   0.015  -0.002   0.002  -0.002   0.003
  0.000  -0.012   0.000  -0.316  -0.018   0.008   0.203   0.020   0.040  -0.024   0.007  -0.029   0.009   0.009  -0.004   0.001
  0.001   0.020  -0.003  -0.006   0.184   0.002  -0.003  -0.124   0.023   0.015   0.015  -0.010   0.003   0.004   0.003   0.003
  0.001  -0.013   0.016   0.006  -0.005  -0.003  -0.002   0.001   0.046   0.012  -0.001   0.003   0.005   0.009   0.002  -0.000
  0.000  -0.033  -0.014  -0.013  -0.241   0.008   0.013   0.159  -0.008   0.058   0.009  -0.015   0.016  -0.001   0.012   0.002
  0.000  -0.043  -0.317  -0.018   0.021   0.184   0.013  -0.013  -0.028   0.002   0.006  -0.020  -0.018  -0.005   0.001   0.001
 -0.000   0.031  -0.038   0.006  -0.029   0.036  -0.005   0.029  -0.023  -0.059  -0.036  -0.076  -0.059  -0.003  -0.011  -0.007
  0.002  -0.034  -0.233  -0.014   0.002   0.140   0.017  -0.001  -0.014   0.008  -0.022  -0.018   0.001  -0.002   0.002  -0.003
 -0.001   0.014   0.001   0.399   0.025  -0.009  -0.232  -0.022  -0.043   0.029  -0.009   0.034  -0.010  -0.009   0.004  -0.001
 -0.001  -0.024   0.003   0.005  -0.234  -0.002   0.004   0.141  -0.027  -0.017  -0.016   0.010  -0.004  -0.005  -0.003  -0.003
 -0.001   0.014  -0.018  -0.007   0.006   0.004   0.003  -0.001  -0.050  -0.014   0.001  -0.003  -0.005  -0.010  -0.003   0.000
 -0.001   0.038   0.018   0.019   0.306  -0.009  -0.015  -0.182   0.010  -0.063  -0.010   0.018  -0.018   0.001  -0.013  -0.002
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.98
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.002
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.946   0.783   9.607
    2        2.033   5.846   0.962   0.789   9.630
    3        2.032   5.846   0.949   0.785   9.611
    4        2.032   5.846   0.946   0.782   9.606
    5        2.031   5.845   0.940   0.779   9.596
    6        2.031   5.845   0.945   0.782   9.603
    7        2.032   5.846   0.946   0.782   9.606
    8        2.032   5.845   0.954   0.786   9.617
    9        2.042   5.835   0.982   0.851   9.709
   10        2.033   5.847   0.959   0.791   9.631
   11        2.030   5.844   0.933   0.777   9.585
   12        2.030   5.843   0.926   0.774   9.572
   13        2.031   5.845   0.936   0.777   9.589
   14        2.032   5.846   0.950   0.785   9.614
   15        2.033   5.846   0.953   0.792   9.623
   16        2.031   5.845   0.944   0.783   9.603
   17        2.072   5.805   0.691   1.192   9.760
   18        2.031   5.844   0.942   0.784   9.601
   19        2.032   5.846   0.945   0.782   9.606
   20        2.043   5.834   0.985   0.851   9.713
   21        2.048   5.833   0.934   0.911   9.726
   22        2.033   5.847   0.953   0.786   9.619
   23        2.032   5.846   0.950   0.785   9.613
   24        2.030   5.844   0.934   0.777   9.586
   25        2.032   5.847   0.948   0.783   9.609
   26        2.032   5.845   0.944   0.783   9.604
   27        2.031   5.844   0.940   0.778   9.593
   28        2.031   5.844   0.937   0.780   9.591
   29        2.032   5.846   0.948   0.785   9.612
   30        2.032   5.844   0.949   0.787   9.612
   31        2.032   5.846   0.947   0.784   9.608
   32        2.033   5.846   0.957   0.792   9.629
   33        1.576   3.501   0.000   0.000   5.078
   34        1.577   3.510   0.000   0.000   5.087
   35        1.577   3.510   0.000   0.000   5.088
   36        1.578   3.515   0.000   0.000   5.093
   37        1.578   3.511   0.000   0.000   5.089
   38        1.578   3.514   0.000   0.000   5.092
   39        1.578   3.515   0.000   0.000   5.093
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.505   0.000   0.000   5.082
   42        1.578   3.512   0.000   0.000   5.090
   43        1.577   3.507   0.000   0.000   5.083
   44        1.577   3.511   0.000   0.000   5.088
   45        1.576   3.501   0.000   0.000   5.077
   46        1.577   3.508   0.000   0.000   5.086
   47        1.577   3.508   0.000   0.000   5.085
   48        1.577   3.506   0.000   0.000   5.082
   49        1.577   3.505   0.000   0.000   5.081
   50        1.576   3.502   0.000   0.000   5.078
   51        1.577   3.509   0.000   0.000   5.086
   52        1.578   3.510   0.000   0.000   5.089
   53        1.577   3.508   0.000   0.000   5.084
   54        1.578   3.513   0.000   0.000   5.091
   55        1.577   3.507   0.000   0.000   5.083
   56        1.577   3.504   0.000   0.000   5.080
   57        1.578   3.513   0.000   0.000   5.091
   58        1.577   3.509   0.000   0.000   5.087
   59        1.575   3.502   0.000   0.000   5.077
   60        1.578   3.517   0.000   0.000   5.094
   61        1.577   3.506   0.000   0.000   5.084
   62        1.576   3.505   0.000   0.000   5.081
   63        1.578   3.514   0.000   0.000   5.092
   64        1.579   3.520   0.000   0.000   5.099
   65        1.578   3.505   0.000   0.000   5.082
   66        1.577   3.505   0.000   0.000   5.082
   67        1.577   3.510   0.000   0.000   5.087
   68        1.575   3.501   0.000   0.000   5.076
   69        1.577   3.508   0.000   0.000   5.084
   70        1.578   3.507   0.000   0.000   5.085
   71        1.575   3.498   0.000   0.000   5.072
   72        1.575   3.498   0.000   0.000   5.073
   73        1.577   3.507   0.000   0.000   5.084
   74        1.577   3.507   0.000   0.000   5.085
   75        1.577   3.506   0.000   0.000   5.083
   76        1.577   3.508   0.000   0.000   5.085
   77        1.578   3.523   0.000   0.000   5.101
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.505   0.000   0.000   5.081
   80        1.575   3.504   0.000   0.000   5.079
   81        1.578   3.507   0.000   0.000   5.084
   82        1.578   3.516   0.000   0.000   5.093
   83        1.576   3.499   0.000   0.000   5.075
   84        1.577   3.519   0.000   0.000   5.097
   85        1.577   3.506   0.000   0.000   5.083
   86        1.577   3.507   0.000   0.000   5.084
   87        1.577   3.504   0.000   0.000   5.081
   88        1.576   3.506   0.000   0.000   5.082
   89        1.577   3.503   0.000   0.000   5.079
   90        1.578   3.509   0.000   0.000   5.088
   91        1.577   3.505   0.000   0.000   5.083
   92        1.577   3.506   0.000   0.000   5.083
   93        1.577   3.504   0.000   0.000   5.081
   94        1.578   3.509   0.000   0.000   5.087
   95        1.577   3.504   0.000   0.000   5.080
--------------------------------------------------
tot        164.445 407.961  30.076  25.738 628.220



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000   0.001   0.001
    2        0.000  -0.000   0.000   0.000   0.001
    3        0.000  -0.000   0.000   0.001   0.001
    4       -0.000   0.000   0.000  -0.000  -0.000
    5        0.000  -0.000   0.000  -0.000  -0.000
    6        0.000  -0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.002   0.002
    9        0.000  -0.000   0.019   0.196   0.215
   10        0.000  -0.000   0.000   0.002   0.002
   11        0.000  -0.000   0.000   0.005   0.005
   12        0.000  -0.000   0.000   0.006   0.006
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000  -0.005  -0.005
   15        0.000   0.000  -0.000  -0.004  -0.005
   16        0.000  -0.000   0.000  -0.001  -0.000
   17        0.005   0.009  -0.010  -0.920  -0.916
   18        0.000   0.000   0.000  -0.001  -0.001
   19       -0.000  -0.000   0.000   0.001   0.001
   20        0.000  -0.000   0.020   0.202   0.221
   21        0.000  -0.002   0.027   0.372   0.397
   22       -0.000  -0.000   0.000   0.001   0.001
   23        0.000  -0.000   0.000   0.001   0.001
   24        0.000  -0.000   0.000   0.004   0.004
   25        0.000  -0.000   0.000   0.002   0.002
   26        0.000   0.000  -0.001  -0.006  -0.007
   27        0.000  -0.000   0.000  -0.000  -0.000
   28        0.000  -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000   0.001   0.001
   30        0.000  -0.000   0.000   0.003   0.003
   31       -0.000  -0.000   0.000   0.002   0.002
   32        0.000   0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.002   0.000   0.000   0.002
   35       -0.000  -0.002   0.000   0.000  -0.002
   36       -0.000  -0.004   0.000   0.000  -0.004
   37       -0.000  -0.000   0.000   0.000  -0.000
   38       -0.000  -0.003   0.000   0.000  -0.003
   39       -0.000  -0.004   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000  -0.000   0.000   0.000  -0.000
   44        0.000   0.003   0.000   0.000   0.003
   45        0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.003   0.000   0.000  -0.003
   47       -0.000  -0.003   0.000   0.000  -0.003
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000   0.000  -0.000
   54       -0.000  -0.002   0.000   0.000  -0.002
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000  -0.000   0.000   0.000  -0.000
   57       -0.000  -0.002   0.000   0.000  -0.002
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.003
   61       -0.000  -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000   0.000  -0.000
   63       -0.000  -0.003   0.000   0.000  -0.003
   64       -0.000  -0.006   0.000   0.000  -0.006
   65        0.000  -0.000   0.000   0.000  -0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000  -0.000
   68        0.000  -0.002   0.000   0.000  -0.002
   69        0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.009   0.000   0.000  -0.010
   72       -0.000  -0.012   0.000   0.000  -0.012
   73        0.000  -0.000   0.000   0.000  -0.000
   74        0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.009   0.000   0.000   0.010
   78        0.000  -0.000   0.000   0.000  -0.000
   79        0.000  -0.000   0.000   0.000  -0.000
   80        0.000  -0.002   0.000   0.000  -0.002
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.007   0.000   0.000  -0.007
   83       -0.001  -0.014   0.000   0.000  -0.015
   84       -0.000  -0.009   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000  -0.000   0.000   0.000  -0.000
   93        0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.004  -0.066   0.057  -0.138  -0.142

    CHARGE:  cpu time      0.0749: real time      0.0749
    FORLOC:  cpu time      0.0179: real time      0.0179
    FORHF :  cpu time     55.4404: real time     55.4738
    FORNL :  cpu time      0.6503: real time      0.6510
    STRESS:  cpu time      1.9600: real time      1.9616
    FORCOR:  cpu time      0.2746: real time      0.2746
    FORHAR:  cpu time      0.0265: real time      0.0267
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0013: real time      0.0013

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18351.25553-18353.99575-18388.08454    58.41567    77.52693   -57.82136
  Hartree  3579.61633  3581.39502  3570.20104    22.42281    30.41605   -18.08692
  E(xc)   -2769.95680 -2769.98096 -2770.12110     0.13851     0.17823    -0.17479
  Local   -1463.82134 -1462.75949 -1419.20248   -81.61904  -107.22841    73.98358
  n-local   720.69627   720.97405   722.73657    -1.78919    -2.88626     2.78661
  augment  -576.89980  -576.91359  -576.16753     0.08649    -0.07520     0.75529
  Kinetic 15518.01080 15517.40255 15515.67710     4.85477     4.36231    -3.02890
  Fock     -978.16358  -978.06037  -977.42611    -0.94874    -1.83905     0.46309
  -------------------------------------------------------------------------------------
  Total      38.39845    38.23356    37.78506     1.56127     0.45460    -1.12340
  in kB      49.78058    49.56681    48.98537     2.02406     0.58935    -1.45640
  external pressure =       49.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.406E+01 -.160E+02 -.121E+02   -.447E+01 0.156E+02 0.120E+02   0.231E+00 0.220E+00 0.583E-01   0.976E-05 0.488E-04 0.145E-03
   0.149E+02 -.126E+01 -.191E+02   -.147E+02 0.157E+01 0.188E+02   -.175E+00 -.231E+00 0.340E+00   -.166E-04 -.495E-04 0.143E-03
   0.139E+02 -.200E+02 -.154E+02   -.136E+02 0.196E+02 0.153E+02   -.233E+00 0.337E+00 0.268E+00   0.902E-05 0.384E-04 -.457E-04
   -.651E+01 -.138E+01 -.550E+01   0.672E+01 0.145E+01 0.585E+01   -.394E-01 -.169E+00 -.171E+00   0.357E-06 -.880E-05 0.136E-03
   -.379E+02 -.369E+02 -.386E+02   0.370E+02 0.371E+02 0.388E+02   0.646E+00 -.151E+00 -.228E+00   0.987E-05 -.627E-04 0.152E-03
   0.454E+02 0.347E+02 -.362E+02   -.451E+02 -.340E+02 0.363E+02   -.286E+00 -.392E+00 -.154E+00   0.114E-04 -.406E-04 0.179E-03
   0.764E+01 0.154E+01 -.403E+01   -.748E+01 -.212E+01 0.449E+01   -.127E+00 0.273E+00 -.192E+00   0.413E-04 0.458E-04 0.140E-03
   -.274E+02 -.295E+02 -.340E+02   0.269E+02 0.290E+02 0.335E+02   0.173E+00 0.118E+00 0.423E+00   -.296E-05 -.106E-03 -.137E-03
   0.110E+03 -.114E+03 -.981E+02   -.110E+03 0.114E+03 0.980E+02   -.167E+00 0.541E-01 -.238E+00   0.682E-04 0.159E-03 0.101E-03
   0.296E+02 0.390E+02 -.281E+02   -.295E+02 -.383E+02 0.278E+02   0.142E-01 -.405E+00 0.234E+00   -.609E-04 -.354E-04 0.624E-04
   0.303E+02 -.323E+02 0.272E+02   -.300E+02 0.319E+02 -.271E+02   -.195E+00 0.273E+00 -.112E+00   0.852E-04 -.278E-04 -.154E-03
   0.395E+02 -.224E+02 0.321E+02   -.389E+02 0.224E+02 -.318E+02   -.355E+00 -.157E-01 -.234E+00   -.992E-04 0.663E-04 -.160E-03
   0.372E+01 -.120E+02 0.720E+01   -.387E+01 0.119E+02 -.712E+01   0.141E+00 0.133E+00 0.312E-01   0.174E-04 0.278E-04 0.458E-04
   -.157E+02 0.120E+02 -.176E+02   0.160E+02 -.120E+02 0.177E+02   -.499E+00 -.123E+00 -.247E+00   -.407E-05 0.365E-04 0.199E-03
   -.835E+00 0.189E+02 -.113E+02   0.126E+01 -.190E+02 0.114E+02   -.267E+00 0.214E+00 -.343E+00   -.638E-04 0.419E-04 0.221E-03
   -.359E+02 -.427E+02 -.265E+02   0.359E+02 0.425E+02 0.261E+02   -.954E-01 0.257E+00 0.171E+00   -.846E-04 0.115E-04 -.119E-03
   -.100E+03 0.120E+03 -.115E+03   0.100E+03 -.120E+03 0.115E+03   0.628E-01 -.665E+00 0.358E+00   -.440E-03 0.854E-03 0.350E-03
   0.354E+02 0.340E+02 -.341E+02   -.355E+02 -.344E+02 0.336E+02   -.379E-01 0.247E+00 0.262E+00   -.646E-04 -.886E-04 0.308E-04
   -.155E+02 -.149E+02 0.807E+00   0.155E+02 0.145E+02 -.971E+00   0.197E+00 0.175E+00 0.198E+00   -.959E-04 -.104E-03 -.142E-03
   -.108E+03 -.111E+03 0.115E+03   0.107E+03 0.111E+03 -.114E+03   0.208E+00 0.111E+00 -.428E+00   0.660E-04 0.166E-04 -.132E-03
   0.120E+03 0.919E+02 0.122E+03   -.120E+03 -.923E+02 -.122E+03   0.940E-01 0.455E+00 -.178E+00   0.320E-03 0.454E-05 -.379E-03
   0.168E+02 0.149E+02 0.235E+01   -.166E+02 -.147E+02 -.259E+01   -.260E-01 -.259E+00 0.208E+00   -.139E-04 -.579E-04 -.151E-03
   -.278E+01 -.858E+01 0.215E+02   0.267E+01 0.822E+01 -.209E+02   -.110E+00 0.125E+00 -.471E+00   -.188E-04 -.728E-04 0.154E-03
   0.311E+02 -.384E+02 0.364E+02   -.305E+02 0.378E+02 -.358E+02   -.312E+00 0.490E+00 -.311E+00   0.126E-03 0.109E-04 0.664E-04
   0.136E+02 0.867E+01 0.135E+02   -.134E+02 -.865E+01 -.133E+02   -.180E+00 0.139E-01 -.165E+00   -.408E-04 -.270E-04 -.264E-04
   -.209E+02 0.963E+01 -.368E+01   0.213E+02 -.102E+02 0.401E+01   -.402E+00 0.717E+00 -.175E+00   0.122E-03 -.644E-04 -.383E-04
   -.490E+02 0.280E+02 0.362E+02   0.488E+02 -.277E+02 -.363E+02   0.180E+00 -.229E+00 0.107E+00   -.527E-04 0.121E-03 -.217E-03
   -.434E+02 0.461E+02 0.317E+02   0.427E+02 -.461E+02 -.320E+02   0.713E+00 -.137E+00 0.116E+00   -.116E-04 -.869E-04 -.232E-03
   -.105E+02 -.309E+01 0.103E+02   0.108E+02 0.345E+01 -.103E+02   -.151E+00 -.333E+00 0.109E+00   -.114E-03 -.453E-04 0.129E-03
   -.368E+02 0.300E+02 0.419E+02   0.364E+02 -.294E+02 -.416E+02   0.292E+00 -.346E+00 -.141E+00   0.319E-04 0.856E-04 0.525E-04
   0.123E+02 0.134E+02 0.165E+02   -.128E+02 -.137E+02 -.166E+02   0.278E+00 0.142E+00 0.160E-01   0.884E-05 -.934E-05 -.252E-05
   -.108E+02 0.584E+01 0.620E+01   0.109E+02 -.593E+01 -.616E+01   0.441E-01 0.514E-02 -.491E-01   -.437E-05 0.453E-04 0.406E-04
   -.105E+02 0.277E+01 0.786E+01   0.118E+02 -.295E+01 -.868E+01   -.119E+01 0.300E-01 0.665E+00   -.649E-04 0.288E-04 -.514E-04
   -.408E+02 0.392E+02 0.192E+02   0.414E+02 -.394E+02 -.199E+02   -.397E+00 -.678E-02 0.176E+00   0.960E-04 -.260E-04 -.170E-03
   -.373E+02 -.864E+01 0.331E+02   0.385E+02 0.916E+01 -.342E+02   -.975E+00 -.507E+00 0.968E+00   -.461E-04 0.527E-04 -.122E-04
   0.392E+02 0.246E+02 -.475E+01   -.397E+02 -.246E+02 0.512E+01   0.202E+00 0.407E+00 -.187E+00   -.894E-04 -.123E-03 0.588E-04
   0.165E+01 -.436E+00 0.231E-01   -.191E+01 0.692E-01 0.272E+00   0.252E+00 0.332E+00 -.319E+00   0.189E-04 -.122E-04 -.637E-04
   -.300E+02 -.275E+02 0.216E+01   0.302E+02 0.276E+02 -.238E+01   -.225E+00 -.245E-01 0.311E+00   -.461E-04 -.683E-04 -.110E-03
   0.182E+02 0.637E+01 0.230E+02   -.171E+02 -.688E+01 -.226E+02   -.777E+00 0.270E+00 -.267E+00   -.312E-04 0.857E-04 -.155E-03
   0.228E+01 0.182E+01 0.158E+01   -.279E+01 -.945E+00 -.756E+00   0.468E+00 -.887E+00 -.759E+00   -.121E-04 -.202E-05 -.617E-04
   -.135E+01 -.108E+02 0.476E+01   0.351E+00 0.119E+02 -.431E+01   0.926E+00 -.102E+01 -.447E+00   -.190E-04 -.405E-04 -.306E-04
   -.130E+02 -.126E+02 0.142E+01   0.146E+02 0.143E+02 -.157E+01   -.125E+01 -.137E+01 -.143E+00   -.143E-04 -.212E-04 0.626E-04
   -.708E+01 0.619E+00 0.199E+01   0.673E+01 0.165E+00 -.272E+01   0.314E+00 -.752E+00 0.555E+00   -.148E-04 0.349E-04 0.749E-04
   -.392E+02 -.206E+02 -.418E+02   0.398E+02 0.219E+02 0.426E+02   -.671E+00 -.942E+00 -.583E+00   -.673E-04 0.282E-04 0.507E-04
   0.527E+01 0.129E+02 -.651E+00   -.580E+01 -.145E+02 0.552E+00   0.541E+00 0.148E+01 0.238E+00   -.166E-04 -.575E-04 -.675E-04
   0.176E+02 -.228E+02 -.644E+01   -.173E+02 0.226E+02 0.702E+01   -.231E+00 0.432E+00 -.448E+00   0.103E-04 0.503E-04 -.744E-04
   0.608E+01 0.235E+02 0.408E+02   -.648E+01 -.235E+02 -.428E+02   0.347E+00 0.133E+00 0.147E+01   0.791E-04 -.207E-04 -.123E-03
   0.132E+02 0.397E+01 0.475E+01   -.136E+02 -.472E+01 -.446E+01   0.338E+00 0.794E+00 -.174E+00   0.674E-05 -.246E-05 -.368E-04
   -.240E+01 -.992E+01 0.101E+01   0.319E+01 0.104E+02 -.502E-01   -.897E+00 -.464E+00 -.740E+00   -.506E-04 -.135E-04 -.236E-04
   -.813E+01 -.103E+01 -.337E+01   0.919E+01 0.105E+01 0.428E+01   -.803E+00 -.139E+00 -.756E+00   0.352E-04 -.181E-05 0.841E-04
   0.115E+02 0.842E+01 -.164E+01   -.119E+02 -.889E+01 0.209E+01   0.421E+00 0.456E+00 -.427E+00   -.343E-05 -.822E-05 0.394E-04
   0.935E+01 -.110E+02 -.465E+01   -.103E+02 0.121E+02 0.526E+01   0.573E+00 -.798E+00 -.430E+00   0.857E-05 0.205E-04 0.606E-04
   -.400E+01 -.132E+02 0.368E+01   0.367E+01 0.139E+02 -.398E+01   0.227E+00 -.581E+00 0.334E+00   -.179E-04 -.296E-04 0.105E-03
   0.299E+02 0.753E+01 -.293E+02   -.306E+02 -.803E+01 0.297E+02   0.423E+00 0.212E+00 -.272E+00   -.238E-04 -.311E-04 0.792E-04
   -.442E+01 0.588E+01 -.110E+02   0.434E+01 -.592E+01 0.113E+02   0.285E+00 0.228E-01 -.269E+00   0.398E-04 0.119E-04 0.582E-04
   0.537E+01 0.633E+00 -.867E+01   -.685E+01 -.275E+00 0.848E+01   0.118E+01 -.304E+00 0.270E+00   -.356E-05 -.341E-04 0.465E-04
   -.304E+01 -.210E+02 0.349E+02   0.350E+01 0.207E+02 -.360E+02   -.427E+00 0.269E+00 0.841E+00   0.615E-04 -.375E-04 -.282E-05
   0.132E+02 0.808E+01 -.196E+01   -.147E+02 -.887E+01 0.265E+01   0.130E+01 0.695E+00 -.621E+00   -.750E-05 0.131E-04 0.707E-04
   0.814E+01 -.361E+01 0.435E+00   -.828E+01 0.320E+01 -.266E+00   0.131E-01 0.263E+00 -.187E+00   0.176E-04 -.661E-05 0.680E-04
   0.135E+02 0.451E+02 -.301E+02   -.138E+02 -.461E+02 0.295E+02   0.246E+00 0.102E+01 0.252E+00   -.452E-04 0.449E-04 0.154E-03
   0.192E+02 0.754E+01 -.124E+02   -.206E+02 -.860E+01 0.129E+02   0.113E+01 0.931E+00 -.301E+00   0.113E-04 0.253E-04 0.215E-04
   -.116E+01 -.106E+02 -.144E+02   0.160E+01 0.109E+02 0.152E+02   -.407E+00 -.365E+00 -.521E+00   -.115E-04 -.153E-04 0.171E-04
   0.418E+00 -.324E+02 -.188E+02   -.335E+00 0.331E+02 0.178E+02   0.843E-01 -.431E+00 0.764E+00   0.340E-04 0.303E-05 0.157E-04
   0.144E+01 -.109E+02 -.590E+01   0.239E+00 0.102E+02 0.459E+01   -.140E+01 0.563E+00 0.122E+01   -.124E-04 0.302E-04 0.536E-04
   0.228E+01 0.784E+01 -.117E+02   -.340E+01 -.863E+01 0.111E+02   0.932E+00 0.587E+00 0.476E+00   -.666E-05 0.263E-05 0.347E-04
   0.114E+02 -.120E+02 -.466E+01   -.125E+02 0.118E+02 0.521E+01   0.752E+00 0.310E-01 -.241E+00   -.493E-04 -.144E-04 -.587E-04
   -.130E+02 -.133E+02 -.184E+02   0.130E+02 0.131E+02 0.188E+02   0.831E-01 0.264E+00 -.244E+00   -.880E-05 -.338E-04 -.128E-04
   0.249E+02 -.201E+02 -.796E+02   -.266E+02 0.214E+02 0.800E+02   0.124E+01 -.108E+01 -.659E-01   0.792E-04 -.243E-04 -.587E-04
   0.119E+02 0.623E+01 -.116E+02   -.111E+02 -.551E+01 0.113E+02   -.704E+00 -.643E+00 0.257E+00   -.734E-05 -.234E-04 0.623E-04
   -.119E+02 0.871E+01 -.405E+01   0.129E+02 -.972E+01 0.387E+01   -.942E+00 0.729E+00 0.277E+00   0.245E-04 0.234E-05 0.337E-04
   0.747E+01 -.748E+02 -.155E+01   -.806E+01 0.744E+02 0.178E+01   0.463E+00 0.564E+00 -.217E+00   0.103E-03 0.172E-04 -.108E-03
   0.763E+02 -.162E+02 -.669E+01   -.761E+02 0.183E+02 0.727E+01   -.199E+00 -.185E+01 -.273E+00   -.165E-03 0.102E-03 0.378E-04
   -.911E+01 0.190E+02 0.238E+01   0.916E+01 -.197E+02 -.251E+01   0.207E+00 0.556E+00 0.229E+00   0.179E-04 -.434E-05 -.529E-04
   0.120E+02 -.155E+02 0.110E+02   -.121E+02 0.157E+02 -.105E+02   0.812E-01 -.109E+00 -.504E+00   0.407E-04 0.162E-04 -.401E-04
   0.479E+01 0.764E+01 0.173E+02   -.544E+01 -.842E+01 -.181E+02   0.687E+00 0.627E+00 0.644E+00   -.632E-04 0.790E-05 -.456E-04
   0.404E+01 0.220E+01 -.212E+01   -.453E+01 -.268E+01 0.278E+01   0.370E+00 0.448E+00 -.487E+00   -.104E-04 -.132E-04 0.651E-04
   -.314E+02 0.265E+02 -.233E+02   0.324E+02 -.269E+02 0.228E+02   -.529E+00 0.123E+00 0.558E+00   0.244E-04 0.226E-04 0.154E-03
   -.687E+01 -.427E+01 -.187E+02   0.759E+01 0.508E+01 0.192E+02   -.567E+00 -.502E+00 -.258E+00   -.351E-04 -.399E-06 0.362E-04
   -.696E+02 -.236E+02 0.175E+02   0.691E+02 0.247E+02 -.180E+02   0.689E+00 -.793E+00 0.215E+00   -.338E-05 0.135E-03 -.147E-03
   0.963E+01 0.696E+02 0.106E+02   -.980E+01 -.694E+02 -.111E+02   0.194E+00 -.396E+00 0.244E+00   0.252E-04 -.174E-03 -.882E-04
   0.111E+02 -.148E+02 0.163E+01   -.106E+02 0.168E+02 -.183E+01   -.515E+00 -.160E+01 0.222E+00   0.439E-05 -.124E-04 -.409E-04
   -.365E+01 0.527E+01 -.194E+00   0.202E+01 -.775E+01 0.229E+01   0.148E+01 0.207E+01 -.182E+01   -.539E-04 -.535E-04 0.196E-04
   0.518E+01 -.106E+02 0.635E+02   -.557E+01 0.114E+02 -.623E+02   0.352E+00 -.850E+00 -.811E+00   0.159E-03 0.143E-03 -.134E-03
   0.872E+01 0.148E+01 0.876E+01   -.739E+01 0.164E+00 -.777E+01   -.114E+01 -.142E+01 -.815E+00   -.693E-04 -.987E-04 -.154E-03
   -.600E+01 0.260E+01 0.190E+01   0.681E+01 -.343E+01 -.178E+01   -.778E+00 0.864E+00 -.258E-02   0.141E-05 0.576E-05 -.312E-04
   -.300E+01 -.161E+02 -.399E+01   0.304E+01 0.164E+02 0.430E+01   0.257E-01 -.398E+00 -.322E+00   0.112E-04 -.213E-04 0.103E-03
   0.182E+02 0.439E+01 0.140E+01   -.186E+02 -.476E+01 -.140E+01   0.506E+00 0.236E+00 0.279E-01   0.717E-05 -.106E-04 0.482E-04
   -.754E+01 0.982E+01 -.956E+00   0.828E+01 -.104E+02 0.118E+01   -.674E+00 0.507E+00 -.154E+00   0.606E-05 0.132E-04 0.597E-04
   -.197E+02 0.591E+01 0.492E+01   0.203E+02 -.597E+01 -.541E+01   -.551E+00 -.352E-01 0.450E+00   -.936E-05 -.850E-04 -.909E-04
   -.198E+02 0.241E+02 0.264E+02   0.199E+02 -.251E+02 -.276E+02   0.740E-02 0.682E+00 0.761E+00   -.800E-07 0.370E-04 -.652E-04
   -.432E+01 0.297E+01 0.114E+02   0.491E+01 -.283E+01 -.109E+02   -.498E+00 -.147E+00 -.422E+00   0.921E-05 -.481E-04 -.383E-04
   -.106E+02 0.528E+01 -.178E+01   0.105E+02 -.600E+01 0.169E+01   0.133E+00 0.534E+00 -.374E-02   -.229E-04 -.140E-04 0.890E-04
   0.186E+01 0.126E+02 0.112E+02   -.184E+01 -.127E+02 -.128E+02   0.184E-01 0.575E-01 0.102E+01   0.118E-04 0.140E-04 0.534E-04
   -.892E+00 -.204E+01 0.553E+00   0.135E+01 0.217E+01 -.427E+00   -.436E+00 -.209E+00 -.856E-01   0.102E-04 0.249E-04 0.569E-04
   -.105E+02 0.126E+02 -.350E+01   0.111E+02 -.141E+02 0.391E+01   -.612E+00 0.126E+01 -.329E+00   -.126E-04 0.816E-05 0.783E-04
 -----------------------------------------------------------------------------------------------
   0.131E+01 -.197E+01 0.361E+01   -.208E-12 -.391E-13 -.879E-13   -.693E+00 0.743E+00 -.240E+01   -.422E-03 0.524E-03 0.314E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39665      0.01777     -0.04176        -0.120940     -0.092535     -0.025633
      8.07438      2.72626     -0.07224        -0.015839     -0.000120      0.143667
      8.09134      0.00793      2.58778         0.041409      0.044204      0.205350
      0.03230      0.05374     10.67125         0.156577     -0.146316      0.135646
      2.69722      2.72082      0.00196        -0.079993      0.027524     -0.085855
      5.39100      5.39003      0.02826        -0.121604      0.188301     -0.081229
      8.07881      8.09205     10.69030        -0.006509     -0.226574      0.212356
      2.70801      0.03480      2.64819        -0.267026     -0.347476      0.046097
      5.44411      2.61546      2.60560         0.224139     -0.080325     -0.418231
      8.04842      5.38538      2.65404         0.125498      0.225866     -0.032880
      5.36714      0.01849      5.33337         0.043506     -0.128119      0.002365
      8.02147      2.70926      5.31068         0.174250      0.036935      0.069432
      8.06477      0.03266      7.96473         0.030567      0.090107      0.125208
      0.03629      5.41855      0.04697        -0.333860     -0.199611     -0.269220
      2.71022      8.05832      0.07033         0.073787      0.257484     -0.336726
      0.03589      2.71268      2.65751        -0.131836      0.165513     -0.158508
      2.67645      5.43379      2.74997        -0.413575      0.118570     -0.278452
      5.39185      8.04702      2.70012        -0.191331     -0.044867     -0.198058
     -0.01693      0.04810      5.30250         0.213276     -0.178939      0.092907
      2.60835      2.64789      5.41940        -0.292231     -0.049402      0.194308
      5.42906      5.44512      5.45810        -0.081512      0.399907     -0.209476
      8.05160      8.08387      5.32467         0.138323     -0.150018      0.033173
      2.71122      0.04414      8.07302        -0.251485     -0.204554     -0.071698
      5.35150      2.71097      8.00079         0.205281      0.117067      0.250651
      8.04811      5.40647      8.06356         0.012175      0.027821      0.014627
      0.00907      8.07163      2.69099        -0.172996      0.412297      0.107644
     -0.04349      5.41744      5.40516         0.112305      0.027585     -0.026038
      2.65151      8.12236      5.43091         0.186695     -0.190889     -0.173019
     -0.01534      2.75181      8.03330         0.083537     -0.068798      0.072897
      2.66116      5.41428      8.08738        -0.040342      0.188763      0.132881
      5.37824      8.09128      8.07914        -0.155599     -0.106489     -0.047645
      0.00716      8.10320      8.05965         0.183077     -0.089631     -0.021187
      9.33688      4.08681      4.06579        -0.054012     -0.150097     -0.048578
      1.25165      6.82226      4.20654         0.184957     -0.275856     -0.546569
      1.28472      4.10115      6.77434         0.049183     -0.065835      0.012813
      6.75814      6.63409      3.99025        -0.227972      0.554988      0.153171
      9.38439      9.44696      3.97737         0.035661      0.016803     -0.073036
      1.35945      1.33638      3.95997        -0.050450      0.044819      0.149634
      6.70381      4.04740      6.69705         0.186010     -0.194146      0.136424
      9.38092      6.76447      6.69556         0.036583     -0.153183     -0.048834
      1.33671      9.47243      6.71406         0.059868     -0.019603     -0.079320
      9.36098      4.04513      9.43613         0.143026      0.117979     -0.310034
      1.35589      6.76430      9.47518         0.010562     -0.080376     -0.096056
      1.40038      4.00051      1.33158        -0.194921      0.170713      0.049624
      4.02374      9.47237      3.99504         0.099609      0.089912      0.184065
      6.75168      1.24063      3.96110         0.043335      0.321721      0.072973
      4.02307      6.73946      6.89527         0.004876      0.170266     -0.247505
      6.71260      9.41727      6.65599        -0.053074      0.172239      0.086460
      9.38857      1.40403      6.58735        -0.234814     -0.070938      0.121554
      3.98856      4.06478      9.30944         0.146453     -0.142967      0.050382
      6.71576      6.75283      9.38949         0.067122      0.063175     -0.037324
      9.44522      9.40437      9.32481        -0.303677      0.222108      0.119110
      1.38066      1.41258      9.34365        -0.068931     -0.010248      0.094658
      6.82220      4.07820      1.26944        -0.198816     -0.260837      0.099194
      9.35012      6.77324      1.31140         0.252219     -0.014661      0.088000
      1.39165      9.42418      1.33377        -0.119425      0.013166      0.114901
      4.02208      1.35435      6.75111        -0.025076     -0.048332     -0.163723
      4.07171      9.42966      9.37780        -0.020072      0.021713     -0.017867
      6.74516      1.40297      9.31484        -0.126566     -0.105878     -0.048342
      4.06102      6.72836      1.45188         0.024311      0.108825     -0.338611
      6.76175      9.42871      1.28622        -0.090166      0.018666      0.096682
      9.40136      1.40889      1.21700        -0.023094     -0.119430      0.219562
      4.01471      1.28114      1.33177         0.189477      0.194983     -0.116149
      6.71338      1.37589      1.26352         0.064828     -0.063456      0.098861
      9.47168      4.09413      1.38155        -0.049095     -0.128400     -0.058137
      9.42443      1.41098      3.89657        -0.198619     -0.151872      0.271894
      1.34089      1.35628      1.28512         0.096250      0.071950      0.124366
      4.13661      3.97710      1.36223        -0.216379      0.101750      0.360015
      6.70851      6.75112      1.32220        -0.021523     -0.022341      0.002252
      9.44017      9.46511      1.27176        -0.037802     -0.174767      0.136882
      4.05930      1.51107      4.03447        -0.057356      0.224565     -0.011601
      6.55017      3.97409      3.96515        -0.051836     -0.032041      0.270326
      9.35825      6.76103      3.98361         0.292624     -0.058788      0.132986
      6.68535      1.37043      6.64134         0.075893      0.034876     -0.053695
      9.33782      4.07222      6.73791         0.142873     -0.051035     -0.058798
      9.42219      1.35536      9.27314        -0.056983      0.024647      0.087243
      1.28047      6.76274      1.40665         0.357439     -0.174480      0.133215
      4.07594      9.36392      1.30940         0.081807      0.238055      0.175658
      1.33085      4.00021      4.12364         0.258600      0.203811     -0.267171
      4.03328      6.76259      4.19014         0.061750     -0.208834     -0.217396
      6.71563      9.32723      3.97883        -0.048414      0.222673      0.059055
      1.31322      1.40538      6.68015         0.068074     -0.094692      0.001064
      3.97965      4.05342      6.47390         0.014095     -0.141254      0.298462
      6.72127      6.75946      6.71473         0.018268      0.015805      0.052602
      9.39796      9.42788      6.63911        -0.081643      0.175443      0.121861
      4.05596      1.39436      9.40670         0.075926     -0.093088     -0.060329
      6.65637      4.07870      9.34817         0.178369     -0.100363      0.029638
      9.40544      6.72107      9.37076        -0.030643      0.048474      0.048411
      1.34791      9.44467      4.01754        -0.035040     -0.103225      0.033600
      1.33263      6.79042      6.83130         0.085274     -0.191588     -0.342576
      4.03513      9.42916      6.69581         0.027694     -0.024084      0.004513
      1.31819      4.09012      9.42678         0.007164     -0.113653     -0.089355
      4.03842      6.73173      9.55128         0.045501      0.050073     -0.436477
      6.75987      9.45684      9.33611        -0.046339     -0.112767      0.032275
      1.39701      9.44862      9.38850        -0.090665      0.015639      0.037747
 -----------------------------------------------------------------------------------
    total drift:                               -0.036511     -0.044339     -0.054952


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1020.36884942 eV

  energy  without entropy=    -1020.36884942  energy(sigma->0) =    -1020.36884942

 d Force = 0.3245950E+00[ 0.219E+00, 0.430E+00]  d Energy = 0.3244768E+00 0.118E-03
 d Force = 0.8605135E+01[ 0.696E+01, 0.103E+02]  d Ewald  = 0.8606009E+01-0.874E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9673: real time      3.9696


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.324477  1 .order   -0.324595   -0.430078   -0.219112
  (g-gl).g = 0.608E+00      g.g   = 0.896E+00  gl.gl    = 0.156E+01
 g(Force)  = 0.896E+00   g(Stress)= 0.000E+00 ortho     =-0.116E-01
 gamma     =   0.38845
 trial     =   0.48231
 opt step  =   0.98324  (harmonic =   0.98324) maximal distance =0.04350452
 next E    = -1020.482754   (d E  =  -0.43838)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0337: real time      0.0737
    FEWALD:  cpu time      0.0060: real time      0.0061

 real space projection operators:
  total allocation   :      64570.94 KBytes
  max/ min on nodes  :       4817.06       3681.44

    ORTHCH:  cpu time      0.2130: real time      0.2137
     LOOP+:  cpu time   1131.1310: real time   1132.3027


--------------------------------------- Ionic step       29  -------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2713: real time      0.2713
    SETDIJ:  cpu time      3.7014: real time      3.7035
     EDDAV:  cpu time     26.0625: real time     26.0809
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.1149: real time     30.1354

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1158123E+01  (-0.7098475E+01)
 number of electron     762.0000052 magnetization      -0.0000000
 augmentation part      -16.5140761 magnetization      -0.1545350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10726.37723934
  -exchange      EXHF   =      2068.91256195
  -V(xc)+E(xc)   XCENC  =      1528.12408029
  PAW double counting   =     61066.57421765   -60457.36798367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.81309419
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.21072520 eV

  energy without entropy =    -1019.21072520  energy(sigma->0) =    -1019.21072520
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2961
    SETDIJ:  cpu time      3.7022: real time      3.7041
     EDDAV:  cpu time     27.3985: real time     27.4163
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4603: real time     31.4964

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1177595E+01  (-0.5686638E+00)
 number of electron     762.0000040 magnetization      -0.0000001
 augmentation part      -16.4875366 magnetization      -0.1507377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10724.22041457
  -exchange      EXHF   =      2068.85069241
  -V(xc)+E(xc)   XCENC  =      1528.04109267
  PAW double counting   =     61074.51331240   -60465.21741299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4698.09232223
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.38832020 eV

  energy without entropy =    -1020.38832020  energy(sigma->0) =    -1020.38832020
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2949
    SETDIJ:  cpu time      3.7006: real time      3.7021
     EDDAV:  cpu time     27.7283: real time     27.7473
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7860: real time     31.8233

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.9695726E-01  (-0.5690861E-01)
 number of electron     762.0000032 magnetization      -0.0000000
 augmentation part      -16.4583147 magnetization      -0.1419391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.08733259
  -exchange      EXHF   =      2069.22064982
  -V(xc)+E(xc)   XCENC  =      1528.11005184
  PAW double counting   =     61066.69695509   -60457.39511879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.76721494
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48527745 eV

  energy without entropy =    -1020.48527745  energy(sigma->0) =    -1020.48527745
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2964
    SETDIJ:  cpu time      3.7006: real time      3.7026
     EDDAV:  cpu time     28.0252: real time     28.0453
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0856: real time     32.1229

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) : 0.6703276E-02  (-0.1422550E-01)
 number of electron     762.0000027 magnetization      -0.0000001
 augmentation part      -16.4564289 magnetization      -0.1358533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.42112636
  -exchange      EXHF   =      2069.04471569
  -V(xc)+E(xc)   XCENC  =      1528.11657047
  PAW double counting   =     61058.48099423   -60449.24226259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.19419773
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.47857418 eV

  energy without entropy =    -1020.47857418  energy(sigma->0) =    -1020.47857418
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2876: real time      0.3023
    SETDIJ:  cpu time      3.6984: real time      3.7004
     EDDAV:  cpu time     27.7217: real time     27.7406
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7871: real time     31.8226

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.2685109E-02  (-0.6250535E-02)
 number of electron     762.0000025 magnetization      -0.0000000
 augmentation part      -16.4623640 magnetization      -0.1348138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.57131166
  -exchange      EXHF   =      2069.01994757
  -V(xc)+E(xc)   XCENC  =      1528.11527443
  PAW double counting   =     61053.81029130   -60444.61687214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.97532090
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48125929 eV

  energy without entropy =    -1020.48125929  energy(sigma->0) =    -1020.48125929
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3024: real time      0.3026
    SETDIJ:  cpu time      3.7024: real time      3.7041
     EDDAV:  cpu time     28.1867: real time     28.2051
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2706: real time     32.2909

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.5254948E-03  (-0.2177789E-02)
 number of electron     762.0000023 magnetization      -0.0000000
 augmentation part      -16.4631518 magnetization      -0.1334164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.76607932
  -exchange      EXHF   =      2069.05175640
  -V(xc)+E(xc)   XCENC  =      1528.12438690
  PAW double counting   =     61050.30633141   -60441.12170982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.81320246
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48178478 eV

  energy without entropy =    -1020.48178478  energy(sigma->0) =    -1020.48178478
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2962
    SETDIJ:  cpu time      3.7023: real time      3.7037
     EDDAV:  cpu time     28.1458: real time     28.1643
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     32.2056: real time     32.2439

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.6255483E-03  (-0.1019861E-02)
 number of electron     762.0000022 magnetization      -0.0000000
 augmentation part      -16.4641317 magnetization      -0.1322324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.77251108
  -exchange      EXHF   =      2069.03229237
  -V(xc)+E(xc)   XCENC  =      1528.12670915
  PAW double counting   =     61048.26724877   -60439.09046165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.78242001
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48241033 eV

  energy without entropy =    -1020.48241033  energy(sigma->0) =    -1020.48241033
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2954
    SETDIJ:  cpu time      3.7013: real time      3.7033
     EDDAV:  cpu time     28.1748: real time     28.1940
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2356: real time     32.2726

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.2797238E-03  (-0.3560009E-03)
 number of electron     762.0000022 magnetization      -0.0000000
 augmentation part      -16.4625182 magnetization      -0.1313128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.76881032
  -exchange      EXHF   =      2069.03716650
  -V(xc)+E(xc)   XCENC  =      1528.12813976
  PAW double counting   =     61046.84285731   -60437.67090757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.78786784
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48269005 eV

  energy without entropy =    -1020.48269005  energy(sigma->0) =    -1020.48269005
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2953
    SETDIJ:  cpu time      3.6999: real time      3.7018
     EDDAV:  cpu time     28.2939: real time     28.3132
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.3528: real time     32.3902

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.1284156E-03  (-0.1786598E-03)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4621683 magnetization      -0.1307816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.76384066
  -exchange      EXHF   =      2069.03162015
  -V(xc)+E(xc)   XCENC  =      1528.12768970
  PAW double counting   =     61046.03753935   -60436.87335246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.77920667
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48281847 eV

  energy without entropy =    -1020.48281847  energy(sigma->0) =    -1020.48281847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2949
    SETDIJ:  cpu time      3.7025: real time      3.7044
     EDDAV:  cpu time     28.1622: real time     28.1807
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2239: real time     32.2589

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.8211138E-04  (-0.8107292E-04)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4619936 magnetization      -0.1304335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.78606555
  -exchange      EXHF   =      2069.03608286
  -V(xc)+E(xc)   XCENC  =      1528.12863789
  PAW double counting   =     61045.54268705   -60436.38360491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.75737003
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48290058 eV

  energy without entropy =    -1020.48290058  energy(sigma->0) =    -1020.48290058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2954
    SETDIJ:  cpu time      3.7018: real time      3.7031
     EDDAV:  cpu time     28.2808: real time     28.3004
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.3577: real time     32.3793

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.4909313E-04  (-0.4344375E-04)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4619719 magnetization      -0.1301094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.79536832
  -exchange      EXHF   =      2069.03432012
  -V(xc)+E(xc)   XCENC  =      1528.12906644
  PAW double counting   =     61045.23266551   -60436.07700213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.74336340
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48294967 eV

  energy without entropy =    -1020.48294967  energy(sigma->0) =    -1020.48294967
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2950
    SETDIJ:  cpu time      3.7049: real time      3.7067
     EDDAV:  cpu time     28.0581: real time     28.0761
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1227: real time     32.1577

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.3465576E-04  (-0.2500838E-04)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4619411 magnetization      -0.1298133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.80226959
  -exchange      EXHF   =      2069.03474001
  -V(xc)+E(xc)   XCENC  =      1528.12946756
  PAW double counting   =     61045.04548821   -60435.89202202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.73512061
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48298433 eV

  energy without entropy =    -1020.48298433  energy(sigma->0) =    -1020.48298433
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2958
    SETDIJ:  cpu time      3.7017: real time      3.7036
     EDDAV:  cpu time     27.8953: real time     27.9154
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9727: real time     31.9948

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.2696845E-04  (-0.1753051E-04)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4618058 magnetization      -0.1295735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.80584510
  -exchange      EXHF   =      2069.03394697
  -V(xc)+E(xc)   XCENC  =      1528.12964105
  PAW double counting   =     61044.92813101   -60435.77605055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.72956679
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48301130 eV

  energy without entropy =    -1020.48301130  energy(sigma->0) =    -1020.48301130
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2963
    SETDIJ:  cpu time      3.6992: real time      3.7009
     EDDAV:  cpu time     27.8405: real time     27.8576
       DOS:  cpu time      0.0015: real time      0.0017
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8981: real time     31.9340

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.2224935E-04  (-0.1401953E-04)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4616990 magnetization      -0.1293171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.80996754
  -exchange      EXHF   =      2069.03426338
  -V(xc)+E(xc)   XCENC  =      1528.12984342
  PAW double counting   =     61044.87377911   -60435.72281957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.72486447
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48303355 eV

  energy without entropy =    -1020.48303355  energy(sigma->0) =    -1020.48303355
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2958
    SETDIJ:  cpu time      3.7012: real time      3.7030
     EDDAV:  cpu time     27.3172: real time     27.3360
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3781: real time     31.4139

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1952396E-04  (-0.1123625E-04)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4616674 magnetization      -0.1291466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.81447548
  -exchange      EXHF   =      2069.03409240
  -V(xc)+E(xc)   XCENC  =      1528.12997080
  PAW double counting   =     61044.84324844   -60435.69314821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.71947313
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48305307 eV

  energy without entropy =    -1020.48305307  energy(sigma->0) =    -1020.48305307
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2826: real time      0.2951
    SETDIJ:  cpu time      3.7018: real time      3.7031
     EDDAV:  cpu time     26.5594: real time     26.5771
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6238: real time     30.6554

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.1709428E-04  (-0.9130748E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4616144 magnetization      -0.1289841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.81819113
  -exchange      EXHF   =      2069.03403067
  -V(xc)+E(xc)   XCENC  =      1528.13007496
  PAW double counting   =     61044.83184659   -60435.68230640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.71525696
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48307017 eV

  energy without entropy =    -1020.48307017  energy(sigma->0) =    -1020.48307017
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2830: real time      0.3001
    SETDIJ:  cpu time      3.6995: real time      3.7014
     EDDAV:  cpu time     26.2988: real time     26.3160
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.3604: real time     30.3967

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.1523179E-04  (-0.8030092E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4615565 magnetization      -0.1288339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.82159084
  -exchange      EXHF   =      2069.03412160
  -V(xc)+E(xc)   XCENC  =      1528.13021919
  PAW double counting   =     61044.82899936   -60435.67986550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.71170131
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48308540 eV

  energy without entropy =    -1020.48308540  energy(sigma->0) =    -1020.48308540
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  18)  ---------------------------------------


    POTLOK:  cpu time      0.3032: real time      0.3038
    SETDIJ:  cpu time      3.7031: real time      3.7045
     EDDAV:  cpu time     26.4432: real time     26.4607
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.5297: real time     30.5492

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.1376888E-04  (-0.7438563E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4614613 magnetization      -0.1286849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.82458945
  -exchange      EXHF   =      2069.03416880
  -V(xc)+E(xc)   XCENC  =      1528.13034035
  PAW double counting   =     61044.83112665   -60435.68236470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.70851293
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48309917 eV

  energy without entropy =    -1020.48309917  energy(sigma->0) =    -1020.48309917
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2963
    SETDIJ:  cpu time      3.7085: real time      3.7104
     EDDAV:  cpu time     26.7647: real time     26.7850
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0771: real time      0.0772
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.8329: real time     30.8709

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.1261755E-04  (-0.6759674E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4613943 magnetization      -0.1285617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.82720712
  -exchange      EXHF   =      2069.03405003
  -V(xc)+E(xc)   XCENC  =      1528.13041418
  PAW double counting   =     61044.83747795   -60435.68913488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.70544406
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48311178 eV

  energy without entropy =    -1020.48311178  energy(sigma->0) =    -1020.48311178
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  20)  ---------------------------------------


    POTLOK:  cpu time      0.3011: real time      0.3157
    SETDIJ:  cpu time      3.6926: real time      3.6947
     EDDAV:  cpu time     26.1998: real time     26.2195
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.2722: real time     30.3086

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1153128E-04  (-0.5913721E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4613525 magnetization      -0.1284567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.82950894
  -exchange      EXHF   =      2069.03393999
  -V(xc)+E(xc)   XCENC  =      1528.13046934
  PAW double counting   =     61044.84493797   -60435.69695249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.70274131
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48312332 eV

  energy without entropy =    -1020.48312332  energy(sigma->0) =    -1020.48312332
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2958
    SETDIJ:  cpu time      3.7024: real time      3.7043
     EDDAV:  cpu time     26.0222: real time     26.0409
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.0850: real time     30.1212

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.1056128E-04  (-0.5486467E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4613088 magnetization      -0.1283549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.83200731
  -exchange      EXHF   =      2069.03407820
  -V(xc)+E(xc)   XCENC  =      1528.13056490
  PAW double counting   =     61044.85273208   -60435.70503410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.70019976
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48313388 eV

  energy without entropy =    -1020.48313388  energy(sigma->0) =    -1020.48313388
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2962
    SETDIJ:  cpu time      3.6992: real time      3.7005
     EDDAV:  cpu time     26.2502: real time     26.2682
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.3088: real time     30.3450

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.9745900E-05  (-0.5136972E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4612497 magnetization      -0.1282650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.83427783
  -exchange      EXHF   =      2069.03413436
  -V(xc)+E(xc)   XCENC  =      1528.13065207
  PAW double counting   =     61044.86041406   -60435.71297749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.69782090
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48314362 eV

  energy without entropy =    -1020.48314362  energy(sigma->0) =    -1020.48314362
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2948
    SETDIJ:  cpu time      3.7042: real time      3.7061
     EDDAV:  cpu time     26.1896: real time     26.2053
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.2674: real time     30.2851

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.9049697E-05  (-0.4756119E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4611899 magnetization      -0.1281821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.83644048
  -exchange      EXHF   =      2069.03410249
  -V(xc)+E(xc)   XCENC  =      1528.13071336
  PAW double counting   =     61044.86805185   -60435.72089512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.69541689
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48315267 eV

  energy without entropy =    -1020.48315267  energy(sigma->0) =    -1020.48315267
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2960
    SETDIJ:  cpu time      3.7001: real time      3.7018
     EDDAV:  cpu time     25.7533: real time     25.7715
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.8122: real time     29.8484

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8369351E-05  (-0.4276210E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4611675 magnetization      -0.1281014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.83827296
  -exchange      EXHF   =      2069.03401082
  -V(xc)+E(xc)   XCENC  =      1528.13075806
  PAW double counting   =     61044.87551300   -60435.72863226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.69326983
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48316104 eV

  energy without entropy =    -1020.48316104  energy(sigma->0) =    -1020.48316104
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7031: real time      3.7049
     EDDAV:  cpu time     25.9441: real time     25.9611
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.0223: real time     30.0412

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.7791946E-05  (-0.4048944E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4611273 magnetization      -0.1280229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.84021507
  -exchange      EXHF   =      2069.03415055
  -V(xc)+E(xc)   XCENC  =      1528.13083441
  PAW double counting   =     61044.88348367   -60435.73680872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.69134578
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48316883 eV

  energy without entropy =    -1020.48316883  energy(sigma->0) =    -1020.48316883
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2953
    SETDIJ:  cpu time      3.7102: real time      3.7118
     EDDAV:  cpu time     25.9253: real time     25.9426
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.9934: real time     30.0286

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.7291697E-05  (-0.3814138E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4610783 magnetization      -0.1279574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.84183077
  -exchange      EXHF   =      2069.03412986
  -V(xc)+E(xc)   XCENC  =      1528.13088753
  PAW double counting   =     61044.89037903   -60435.74391213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.68956174
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48317613 eV

  energy without entropy =    -1020.48317613  energy(sigma->0) =    -1020.48317613
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2956
    SETDIJ:  cpu time      3.7032: real time      3.7049
     EDDAV:  cpu time     25.9148: real time     25.9316
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.9795: real time     30.0115

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.6853648E-05  (-0.3567956E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4610384 magnetization      -0.1278886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.84337225
  -exchange      EXHF   =      2069.03410707
  -V(xc)+E(xc)   XCENC  =      1528.13093020
  PAW double counting   =     61044.89713833   -60435.75089128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.68782716
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48318298 eV

  energy without entropy =    -1020.48318298  energy(sigma->0) =    -1020.48318298
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2963
    SETDIJ:  cpu time      3.7017: real time      3.7036
     EDDAV:  cpu time     25.7124: real time     25.7291
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.7750: real time     29.8089

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.6412041E-05  (-0.3294523E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4610185 magnetization      -0.1278264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.84466620
  -exchange      EXHF   =      2069.03408407
  -V(xc)+E(xc)   XCENC  =      1528.13096992
  PAW double counting   =     61044.90404657   -60435.75799607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.68635979
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48318939 eV

  energy without entropy =    -1020.48318939  energy(sigma->0) =    -1020.48318939
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2950
    SETDIJ:  cpu time      3.7014: real time      3.7034
     EDDAV:  cpu time     25.8660: real time     25.8839
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0772: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.9415: real time     29.9619

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6043716E-05  (-0.3132059E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4609901 magnetization      -0.1277694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.84600553
  -exchange      EXHF   =      2069.03414871
  -V(xc)+E(xc)   XCENC  =      1528.13101903
  PAW double counting   =     61044.91061013   -60435.76471351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.68498637
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48319543 eV

  energy without entropy =    -1020.48319543  energy(sigma->0) =    -1020.48319543
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2960: real time      0.2961
    SETDIJ:  cpu time      3.7128: real time      3.7147
     EDDAV:  cpu time     25.7302: real time     25.7469
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.8177: real time     29.8365

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5716654E-05  (-0.2985745E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4609599 magnetization      -0.1277108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.84726669
  -exchange      EXHF   =      2069.03416586
  -V(xc)+E(xc)   XCENC  =      1528.13106336
  PAW double counting   =     61044.91580720   -60435.77006486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.68363813
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48320115 eV

  energy without entropy =    -1020.48320115  energy(sigma->0) =    -1020.48320115
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2964
    SETDIJ:  cpu time      3.7037: real time      3.7051
     EDDAV:  cpu time     25.5487: real time     25.5659
       DOS:  cpu time      0.0012: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.6139: real time     29.6479

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5406122E-05  (-0.2802102E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4609412 magnetization      -0.1276674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.84838724
  -exchange      EXHF   =      2069.03414867
  -V(xc)+E(xc)   XCENC  =      1528.13108954
  PAW double counting   =     61044.92096417   -60435.77536996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.68238384
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48320656 eV

  energy without entropy =    -1020.48320656  energy(sigma->0) =    -1020.48320656
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.6998: real time      3.7016
     EDDAV:  cpu time     25.5785: real time     25.5958
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.6540: real time     29.6732

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5119950E-05  (-0.2649074E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4609163 magnetization      -0.1276161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.84938333
  -exchange      EXHF   =      2069.03415445
  -V(xc)+E(xc)   XCENC  =      1528.13112256
  PAW double counting   =     61044.92576547   -60435.78029933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.68130360
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48321168 eV

  energy without entropy =    -1020.48321168  energy(sigma->0) =    -1020.48321168
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  33)  ---------------------------------------


    POTLOK:  cpu time      0.3029: real time      0.3141
    SETDIJ:  cpu time      3.7639: real time      3.7658
     EDDAV:  cpu time     25.3923: real time     25.4074
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.5388: real time     29.5670

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.4862065E-05  (-0.2507826E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4609050 magnetization      -0.1275711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.85031526
  -exchange      EXHF   =      2069.03415785
  -V(xc)+E(xc)   XCENC  =      1528.13114856
  PAW double counting   =     61044.93046507   -60435.78511195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.68029292
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48321654 eV

  energy without entropy =    -1020.48321654  energy(sigma->0) =    -1020.48321654
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2959
    SETDIJ:  cpu time      3.7078: real time      3.7091
     EDDAV:  cpu time     25.5273: real time     25.5422
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.5947: real time     29.6271

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4627943E-05  (-0.2404902E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4608823 magnetization      -0.1275277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.85120221
  -exchange      EXHF   =      2069.03418714
  -V(xc)+E(xc)   XCENC  =      1528.13117944
  PAW double counting   =     61044.93466534   -60435.78941009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.67937291
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48322117 eV

  energy without entropy =    -1020.48322117  energy(sigma->0) =    -1020.48322117
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2952
    SETDIJ:  cpu time      3.7022: real time      3.7039
     EDDAV:  cpu time     25.4104: real time     25.4250
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.4869: real time     29.5034

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4416288E-05  (-0.2297976E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4608705 magnetization      -0.1274859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.85200822
  -exchange      EXHF   =      2069.03418699
  -V(xc)+E(xc)   XCENC  =      1528.13120391
  PAW double counting   =     61044.93833375   -60435.79318148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.67849264
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48322558 eV

  energy without entropy =    -1020.48322558  energy(sigma->0) =    -1020.48322558
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2832: real time      0.2962
    SETDIJ:  cpu time      3.7024: real time      3.7036
     EDDAV:  cpu time     25.3613: real time     25.3783
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.4267: real time     29.4579

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4218839E-05  (-0.2181146E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4608529 magnetization      -0.1274388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.85279639
  -exchange      EXHF   =      2069.03419140
  -V(xc)+E(xc)   XCENC  =      1528.13122346
  PAW double counting   =     61044.94160512   -60435.79653816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.67764735
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48322980 eV

  energy without entropy =    -1020.48322980  energy(sigma->0) =    -1020.48322980
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7032: real time      3.7051
     EDDAV:  cpu time     25.3756: real time     25.3921
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.4532: real time     29.4718

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.4027642E-05  (-0.2079425E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4608377 magnetization      -0.1274082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.85346420
  -exchange      EXHF   =      2069.03419439
  -V(xc)+E(xc)   XCENC  =      1528.13124223
  PAW double counting   =     61044.94487108   -60435.79988021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.67692923
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48323383 eV

  energy without entropy =    -1020.48323383  energy(sigma->0) =    -1020.48323383
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2950
    SETDIJ:  cpu time      3.7012: real time      3.7025
     EDDAV:  cpu time     25.5568: real time     25.5744
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.6165: real time     29.6514

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.3855077E-05  (-0.1997843E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4608269 magnetization      -0.1273697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.85408036
  -exchange      EXHF   =      2069.03420589
  -V(xc)+E(xc)   XCENC  =      1528.13126869
  PAW double counting   =     61044.94839915   -60435.80349023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.67627294
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48323769 eV

  energy without entropy =    -1020.48323769  energy(sigma->0) =    -1020.48323769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2962
    SETDIJ:  cpu time      3.7045: real time      3.7062
     EDDAV:  cpu time     25.6084: real time     25.6257
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.6749: real time     29.7077

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.3706059E-05  (-0.1928182E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4608077 magnetization      -0.1273283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.85463358
  -exchange      EXHF   =      2069.03421305
  -V(xc)+E(xc)   XCENC  =      1528.13128471
  PAW double counting   =     61044.95153640   -60435.80669607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.67567801
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48324139 eV

  energy without entropy =    -1020.48324139  energy(sigma->0) =    -1020.48324139
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2833: real time      0.2953
    SETDIJ:  cpu time      3.6998: real time      3.7015
     EDDAV:  cpu time     25.4057: real time     25.4231
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.3899: real time     29.4211

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.3555595E-05  (-0.1840617E-05)
 number of electron     762.0000021 magnetization      -0.0000000
 augmentation part      -16.4608077 magnetization      -0.1273283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.37622589
  -Hartree energ DENC   =    -10725.85515644
  -exchange      EXHF   =      2069.03420776
  -V(xc)+E(xc)   XCENC  =      1528.13129539
  PAW double counting   =     61044.95435498   -60435.80959108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.67508767
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.48324495 eV

  energy without entropy =    -1020.48324495  energy(sigma->0) =    -1020.48324495
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6819       2 -73.6951       3 -73.7294       4 -73.7245       5 -73.6698
       6 -73.5790       7 -73.6178       8 -73.6606       9 -73.2617      10 -73.5009
      11 -73.7652      12 -73.7301      13 -73.7422      14 -73.5238      15 -73.4752
      16 -73.6568      17 -69.7674      18 -73.6066      19 -73.7688      20 -73.0853
      21 -72.1927      22 -73.6330      23 -73.7534      24 -73.6834      25 -73.6563
      26 -73.5654      27 -73.6352      28 -73.6136      29 -73.7709      30 -73.5839
      31 -73.6738      32 -73.6050      33 -61.1847      34 -61.0077      35 -61.3104
      36 -61.1954      37 -61.4218      38 -61.3921      39 -61.1920      40 -61.2372
      41 -61.3300      42 -61.4288      43 -61.1028      44 -61.0746      45 -61.2936
      46 -61.2989      47 -61.1855      48 -61.2677      49 -61.3525      50 -61.2263
      51 -61.2428      52 -61.3617      53 -61.3798      54 -61.3032      55 -61.0691
      56 -61.1551      57 -61.3437      58 -61.3551      59 -61.1983      60 -60.9934
      61 -61.2678      62 -61.3019      63 -61.3331      64 -61.4942      65 -61.2010
      66 -61.3120      67 -61.3031      68 -61.1584      69 -61.1491      70 -61.3364
      71 -61.3159      72 -61.2221      73 -61.1190      74 -61.3040      75 -61.3228
      76 -61.4044      77 -61.0741      78 -61.1755      79 -61.1404      80 -61.0093
      81 -61.2938      82 -61.4913      83 -61.1443      84 -61.3236      85 -61.2955
      86 -61.2977      87 -61.2094      88 -61.2078      89 -61.2378      90 -61.2458
      91 -61.3683      92 -61.2404      93 -61.1330      94 -61.3183      95 -61.2909



 E-fermi :   7.8994     XC(G=0):  -9.3701     alpha+bet :-16.8580

 Fermi energy:         7.8776789330

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5464      1.00000
      2     -30.4243      1.00000
      3     -30.4129      1.00000
      4     -30.4036      1.00000
      5     -30.3957      1.00000
      6     -30.3688      1.00000
      7     -30.3556      1.00000
      8     -30.3493      1.00000
      9     -30.3424      1.00000
     10     -30.3379      1.00000
     11     -30.3234      1.00000
     12     -30.2959      1.00000
     13     -30.2865      1.00000
     14     -30.2843      1.00000
     15     -30.2682      1.00000
     16     -30.2607      1.00000
     17     -30.2593      1.00000
     18     -30.2540      1.00000
     19     -30.2504      1.00000
     20     -30.2222      1.00000
     21     -30.2181      1.00000
     22     -30.2119      1.00000
     23     -30.1932      1.00000
     24     -30.1837      1.00000
     25     -30.1733      1.00000
     26     -30.1537      1.00000
     27     -30.1286      1.00000
     28     -30.1141      1.00000
     29     -30.0872      1.00000
     30     -30.0693      1.00000
     31     -29.5737      1.00000
     32     -27.8880      1.00000
     33     -16.1015      1.00000
     34     -16.0645      1.00000
     35     -16.0573      1.00000
     36     -15.7719      1.00000
     37     -15.7262      1.00000
     38     -15.7058      1.00000
     39     -15.6931      1.00000
     40     -15.4039      1.00000
     41     -15.3430      1.00000
     42     -15.3303      1.00000
     43     -15.3180      1.00000
     44     -15.3087      1.00000
     45     -15.2836      1.00000
     46     -15.2629      1.00000
     47     -15.2527      1.00000
     48     -15.2410      1.00000
     49     -15.2354      1.00000
     50     -15.2237      1.00000
     51     -15.2029      1.00000
     52     -15.1818      1.00000
     53     -15.1761      1.00000
     54     -15.1623      1.00000
     55     -15.1387      1.00000
     56     -15.1365      1.00000
     57     -15.1308      1.00000
     58     -15.1145      1.00000
     59     -15.1042      1.00000
     60     -15.0922      1.00000
     61     -15.0821      1.00000
     62     -15.0508      1.00000
     63     -15.0341      1.00000
     64     -15.0287      1.00000
     65     -14.9831      1.00000
     66     -14.9318      1.00000
     67     -14.8926      1.00000
     68     -14.8858      1.00000
     69     -14.6080      1.00000
     70     -14.4310      1.00000
     71     -14.4174      1.00000
     72     -14.3957      1.00000
     73     -14.3848      1.00000
     74     -14.3697      1.00000
     75     -14.3609      1.00000
     76     -14.3269      1.00000
     77     -14.3096      1.00000
     78     -14.2992      1.00000
     79     -14.2616      1.00000
     80     -14.2449      1.00000
     81     -13.8588      1.00000
     82     -13.2793      1.00000
     83     -13.1995      1.00000
     84     -13.1925      1.00000
     85     -13.1908      1.00000
     86     -13.1678      1.00000
     87     -13.1436      1.00000
     88     -13.1397      1.00000
     89     -13.0054      1.00000
     90     -12.8334      1.00000
     91     -12.8222      1.00000
     92     -12.7958      1.00000
     93     -12.7831      1.00000
     94     -12.7220      1.00000
     95     -12.4474      1.00000
     96     -12.0968      1.00000
     97     -12.0674      1.00000
     98     -12.0493      1.00000
     99     -12.0392      1.00000
    100     -12.0205      1.00000
    101     -12.0092      1.00000
    102     -11.9790      1.00000
    103     -11.9731      1.00000
    104     -11.9637      1.00000
    105     -11.8943      1.00000
    106     -11.8838      1.00000
    107     -11.8516      1.00000
    108     -11.7067      1.00000
    109     -11.6961      1.00000
    110     -11.6891      1.00000
    111     -11.6822      1.00000
    112     -11.6740      1.00000
    113     -11.6709      1.00000
    114     -11.6634      1.00000
    115     -11.6587      1.00000
    116     -11.6513      1.00000
    117     -11.6426      1.00000
    118     -11.6346      1.00000
    119     -11.6308      1.00000
    120     -11.6248      1.00000
    121     -11.6138      1.00000
    122     -11.6079      1.00000
    123     -11.6029      1.00000
    124     -11.5906      1.00000
    125     -11.5755      1.00000
    126     -11.5746      1.00000
    127     -11.5663      1.00000
    128     -11.5605      1.00000
    129     -11.5584      1.00000
    130     -11.5493      1.00000
    131     -11.5309      1.00000
    132     -11.5296      1.00000
    133     -11.5129      1.00000
    134     -11.4767      1.00000
    135     -11.4592      1.00000
    136     -11.4211      1.00000
    137     -11.3270      1.00000
    138     -11.2980      1.00000
    139     -11.2580      1.00000
    140     -10.9528      1.00000
    141     -10.8986      1.00000
    142     -10.8245      1.00000
    143     -10.4059      1.00000
    144     -10.0814      1.00000
    145     -10.0710      1.00000
    146     -10.0530      1.00000
    147     -10.0312      1.00000
    148     -10.0156      1.00000
    149     -10.0062      1.00000
    150      -9.9933      1.00000
    151      -9.9715      1.00000
    152      -9.9229      1.00000
    153      -9.9075      1.00000
    154      -9.9012      1.00000
    155      -9.7003      1.00000
    156      -9.6081      1.00000
    157      -9.5803      1.00000
    158      -9.5736      1.00000
    159      -9.5710      1.00000
    160      -9.5444      1.00000
    161      -9.5310      1.00000
    162      -9.5145      1.00000
    163      -9.5099      1.00000
    164      -9.4942      1.00000
    165      -9.4385      1.00000
    166      -9.4094      1.00000
    167      -9.3703      1.00000
    168      -9.3461      1.00000
    169      -9.3438      1.00000
    170      -9.3151      1.00000
    171      -9.2798      1.00000
    172      -9.2739      1.00000
    173      -9.2619      1.00000
    174      -9.2436      1.00000
    175      -9.2369      1.00000
    176      -9.2189      1.00000
    177      -9.1861      1.00000
    178      -9.1702      1.00000
    179      -9.1521      1.00000
    180      -9.1309      1.00000
    181      -9.0748      1.00000
    182      -8.9072      1.00000
    183      -8.8847      1.00000
    184      -8.8377      1.00000
    185      -8.6137      1.00000
    186      -8.4802      1.00000
    187      -8.4230      1.00000
    188      -8.4077      1.00000
    189      -7.7988      1.00000
    190      -7.6942      1.00000
    191      -7.6730      1.00000
    192       0.2577      1.00000
    193       0.2589      1.00000
    194       0.2614      1.00000
    195       0.2656      1.00000
    196       0.2757      1.00000
    197       0.2823      1.00000
    198       1.1735      1.00000
    199       1.1885      1.00000
    200       1.1996      1.00000
    201       1.2103      1.00000
    202       1.2214      1.00000
    203       1.2234      1.00000
    204       1.2375      1.00000
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    206       1.2597      1.00000
    207       1.2744      1.00000
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    209       1.2985      1.00000
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    211       1.3281      1.00000
    212       1.3391      1.00000
    213       1.3464      1.00000
    214       1.3500      1.00000
    215       1.3518      1.00000
    216       1.3605      1.00000
    217       1.3727      1.00000
    218       1.3768      1.00000
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    333       3.7847      1.00000
    334       3.8328      1.00000
    335       3.8357      1.00000
    336       3.8461      1.00000
    337       3.8540      1.00000
    338       3.8592      1.00000
    339       3.8674      1.00000
    340       3.8817      1.00000
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    355       4.1088      1.00000
    356       4.1409      1.00000
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    358       4.3400      1.00000
    359       4.3949      1.00000
    360       4.4016      1.00000
    361       4.4035      1.00000
    362       4.4185      1.00000
    363       4.4381      1.00000
    364       4.4434      1.00000
    365       4.4624      1.00000
    366       4.4815      1.00000
    367       4.4879      1.00000
    368       4.5073      1.00000
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    381       7.6446      1.00000
    382       8.3845      0.00000
    383       8.4186      0.00000
    384       8.4751      0.00000
    385       8.4910      0.00000
    386       8.5159      0.00000
    387       8.5393      0.00000
    388       8.5452      0.00000
    389       8.5607      0.00000
    390       8.5625      0.00000
    391       8.5727      0.00000
    392       8.5771      0.00000
    393       8.5942      0.00000
    394       8.6155      0.00000
    395       8.6277      0.00000
    396       8.6344      0.00000
    397       8.6446      0.00000
    398       8.6466      0.00000
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    400       8.6568      0.00000
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    403       8.6725      0.00000
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    419       8.7678      0.00000
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    421       8.7764      0.00000
    422       8.7825      0.00000
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    450       8.9273      0.00000
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    454       8.9402      0.00000
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    463       8.9811      0.00000
    464       8.9842      0.00000
 Fermi energy:         7.8994349062

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5441      1.00000
      2     -30.4230      1.00000
      3     -30.4123      1.00000
      4     -30.4016      1.00000
      5     -30.3947      1.00000
      6     -30.3669      1.00000
      7     -30.3545      1.00000
      8     -30.3480      1.00000
      9     -30.3418      1.00000
     10     -30.3365      1.00000
     11     -30.3226      1.00000
     12     -30.2945      1.00000
     13     -30.2859      1.00000
     14     -30.2840      1.00000
     15     -30.2676      1.00000
     16     -30.2593      1.00000
     17     -30.2581      1.00000
     18     -30.2533      1.00000
     19     -30.2481      1.00000
     20     -30.2228      1.00000
     21     -30.2178      1.00000
     22     -30.2095      1.00000
     23     -30.1929      1.00000
     24     -30.1756      1.00000
     25     -30.1731      1.00000
     26     -30.1340      1.00000
     27     -30.1204      1.00000
     28     -30.0891      1.00000
     29     -30.0677      1.00000
     30     -29.9583      1.00000
     31     -29.3523      1.00000
     32     -28.3196      1.00000
     33     -16.0999      1.00000
     34     -16.0640      1.00000
     35     -16.0572      1.00000
     36     -15.7706      1.00000
     37     -15.7248      1.00000
     38     -15.7052      1.00000
     39     -15.6925      1.00000
     40     -15.3981      1.00000
     41     -15.3413      1.00000
     42     -15.3295      1.00000
     43     -15.3176      1.00000
     44     -15.3073      1.00000
     45     -15.2810      1.00000
     46     -15.2617      1.00000
     47     -15.2510      1.00000
     48     -15.2407      1.00000
     49     -15.2349      1.00000
     50     -15.2235      1.00000
     51     -15.2017      1.00000
     52     -15.1813      1.00000
     53     -15.1753      1.00000
     54     -15.1619      1.00000
     55     -15.1378      1.00000
     56     -15.1358      1.00000
     57     -15.1306      1.00000
     58     -15.1144      1.00000
     59     -15.1030      1.00000
     60     -15.0896      1.00000
     61     -15.0813      1.00000
     62     -15.0493      1.00000
     63     -15.0343      1.00000
     64     -15.0269      1.00000
     65     -14.9826      1.00000
     66     -14.9286      1.00000
     67     -14.8986      1.00000
     68     -14.8905      1.00000
     69     -14.6034      1.00000
     70     -14.4280      1.00000
     71     -14.4158      1.00000
     72     -14.3936      1.00000
     73     -14.3837      1.00000
     74     -14.3680      1.00000
     75     -14.3596      1.00000
     76     -14.3264      1.00000
     77     -14.3074      1.00000
     78     -14.2976      1.00000
     79     -14.2702      1.00000
     80     -14.2518      1.00000
     81     -13.8503      1.00000
     82     -13.2815      1.00000
     83     -13.2027      1.00000
     84     -13.1942      1.00000
     85     -13.1926      1.00000
     86     -13.1696      1.00000
     87     -13.1474      1.00000
     88     -13.1409      1.00000
     89     -13.0068      1.00000
     90     -12.8361      1.00000
     91     -12.8232      1.00000
     92     -12.7986      1.00000
     93     -12.7842      1.00000
     94     -12.7219      1.00000
     95     -12.4469      1.00000
     96     -12.0963      1.00000
     97     -12.0661      1.00000
     98     -12.0456      1.00000
     99     -12.0343      1.00000
    100     -12.0196      1.00000
    101     -11.9978      1.00000
    102     -11.9729      1.00000
    103     -11.9708      1.00000
    104     -11.9546      1.00000
    105     -11.8881      1.00000
    106     -11.8803      1.00000
    107     -11.8489      1.00000
    108     -11.7053      1.00000
    109     -11.6938      1.00000
    110     -11.6858      1.00000
    111     -11.6806      1.00000
    112     -11.6687      1.00000
    113     -11.6671      1.00000
    114     -11.6622      1.00000
    115     -11.6564      1.00000
    116     -11.6483      1.00000
    117     -11.6401      1.00000
    118     -11.6293      1.00000
    119     -11.6266      1.00000
    120     -11.6228      1.00000
    121     -11.6112      1.00000
    122     -11.6023      1.00000
    123     -11.5897      1.00000
    124     -11.5840      1.00000
    125     -11.5694      1.00000
    126     -11.5687      1.00000
    127     -11.5594      1.00000
    128     -11.5574      1.00000
    129     -11.5553      1.00000
    130     -11.5414      1.00000
    131     -11.5272      1.00000
    132     -11.5130      1.00000
    133     -11.5039      1.00000
    134     -11.4401      1.00000
    135     -11.4274      1.00000
    136     -11.3866      1.00000
    137     -11.3265      1.00000
    138     -11.2757      1.00000
    139     -11.2176      1.00000
    140     -10.9923      1.00000
    141     -10.8932      1.00000
    142     -10.8868      1.00000
    143     -10.4522      1.00000
    144     -10.0778      1.00000
    145     -10.0661      1.00000
    146     -10.0485      1.00000
    147     -10.0261      1.00000
    148     -10.0089      1.00000
    149      -9.9937      1.00000
    150      -9.9850      1.00000
    151      -9.9699      1.00000
    152      -9.9282      1.00000
    153      -9.9222      1.00000
    154      -9.9033      1.00000
    155      -9.7319      1.00000
    156      -9.6059      1.00000
    157      -9.5780      1.00000
    158      -9.5701      1.00000
    159      -9.5700      1.00000
    160      -9.5428      1.00000
    161      -9.5321      1.00000
    162      -9.5150      1.00000
    163      -9.5114      1.00000
    164      -9.4937      1.00000
    165      -9.4362      1.00000
    166      -9.4137      1.00000
    167      -9.3726      1.00000
    168      -9.3479      1.00000
    169      -9.3432      1.00000
    170      -9.3107      1.00000
    171      -9.2768      1.00000
    172      -9.2661      1.00000
    173      -9.2545      1.00000
    174      -9.2372      1.00000
    175      -9.2264      1.00000
    176      -9.2112      1.00000
    177      -9.1817      1.00000
    178      -9.1636      1.00000
    179      -9.1368      1.00000
    180      -9.0995      1.00000
    181      -9.0559      1.00000
    182      -8.9973      1.00000
    183      -8.9588      1.00000
    184      -8.9161      1.00000
    185      -8.6331      1.00000
    186      -8.4972      1.00000
    187      -8.4567      1.00000
    188      -8.4513      1.00000
    189      -7.8020      1.00000
    190      -7.7062      1.00000
    191      -7.6943      1.00000
    192       0.2566      1.00000
    193       0.2579      1.00000
    194       0.2611      1.00000
    195       0.2647      1.00000
    196       0.2747      1.00000
    197       0.2809      1.00000
    198       1.1715      1.00000
    199       1.1869      1.00000
    200       1.1969      1.00000
    201       1.2083      1.00000
    202       1.2201      1.00000
    203       1.2216      1.00000
    204       1.2368      1.00000
    205       1.2463      1.00000
    206       1.2584      1.00000
    207       1.2722      1.00000
    208       1.2866      1.00000
    209       1.2972      1.00000
    210       1.3225      1.00000
    211       1.3272      1.00000
    212       1.3377      1.00000
    213       1.3461      1.00000
    214       1.3496      1.00000
    215       1.3503      1.00000
    216       1.3593      1.00000
    217       1.3723      1.00000
    218       1.3752      1.00000
    219       1.3897      1.00000
    220       1.4090      1.00000
    221       1.4302      1.00000
    222       1.4429      1.00000
    223       1.4471      1.00000
    224       1.5883      1.00000
    225       1.5900      1.00000
    226       1.6047      1.00000
    227       1.6177      1.00000
    228       1.6329      1.00000
    229       1.6385      1.00000
    230       1.6445      1.00000
    231       1.6524      1.00000
    232       1.6545      1.00000
    233       1.6737      1.00000
    234       1.6762      1.00000
    235       1.6843      1.00000
    236       1.6873      1.00000
    237       1.7015      1.00000
    238       1.7061      1.00000
    239       1.7083      1.00000
    240       1.7291      1.00000
    241       1.7346      1.00000
    242       1.7407      1.00000
    243       1.7581      1.00000
    244       1.7706      1.00000
    245       1.7928      1.00000
    246       1.7994      1.00000
    247       1.8323      1.00000
    248       1.9102      1.00000
    249       1.9124      1.00000
    250       1.9250      1.00000
    251       1.9548      1.00000
    252       1.9799      1.00000
    253       1.9918      1.00000
    254       2.0011      1.00000
    255       2.0075      1.00000
    256       2.0276      1.00000
    257       2.0788      1.00000
    258       2.1297      1.00000
    259       2.1376      1.00000
    260       2.1452      1.00000
    261       2.1583      1.00000
    262       2.1776      1.00000
    263       2.2357      1.00000
    264       2.2474      1.00000
    265       2.2645      1.00000
    266       2.4880      1.00000
    267       2.4954      1.00000
    268       2.5122      1.00000
    269       2.5178      1.00000
    270       2.5278      1.00000
    271       2.5344      1.00000
    272       2.5491      1.00000
    273       2.5556      1.00000
    274       2.5688      1.00000
    275       2.6776      1.00000
    276       2.6997      1.00000
    277       2.7090      1.00000
    278       2.9052      1.00000
    279       2.9581      1.00000
    280       2.9696      1.00000
    281       2.9890      1.00000
    282       2.9973      1.00000
    283       3.0059      1.00000
    284       3.0243      1.00000
    285       3.0402      1.00000
    286       3.0481      1.00000
    287       3.0855      1.00000
    288       3.0995      1.00000
    289       3.1147      1.00000
    290       3.1284      1.00000
    291       3.1452      1.00000
    292       3.1643      1.00000
    293       3.1869      1.00000
    294       3.1879      1.00000
    295       3.2012      1.00000
    296       3.2079      1.00000
    297       3.2273      1.00000
    298       3.2341      1.00000
    299       3.2556      1.00000
    300       3.2888      1.00000
    301       3.2932      1.00000
    302       3.2984      1.00000
    303       3.3081      1.00000
    304       3.3250      1.00000
    305       3.3364      1.00000
    306       3.3413      1.00000
    307       3.3496      1.00000
    308       3.3698      1.00000
    309       3.3767      1.00000
    310       3.3810      1.00000
    311       3.3856      1.00000
    312       3.4057      1.00000
    313       3.4248      1.00000
    314       3.4482      1.00000
    315       3.4599      1.00000
    316       3.4714      1.00000
    317       3.4835      1.00000
    318       3.5082      1.00000
    319       3.5194      1.00000
    320       3.5321      1.00000
    321       3.5502      1.00000
    322       3.5758      1.00000
    323       3.5952      1.00000
    324       3.6106      1.00000
    325       3.6218      1.00000
    326       3.6338      1.00000
    327       3.6456      1.00000
    328       3.7052      1.00000
    329       3.7104      1.00000
    330       3.7169      1.00000
    331       3.7290      1.00000
    332       3.7792      1.00000
    333       3.7833      1.00000
    334       3.8312      1.00000
    335       3.8361      1.00000
    336       3.8435      1.00000
    337       3.8554      1.00000
    338       3.8596      1.00000
    339       3.8651      1.00000
    340       3.8801      1.00000
    341       3.8900      1.00000
    342       3.8999      1.00000
    343       3.9052      1.00000
    344       3.9118      1.00000
    345       3.9188      1.00000
    346       3.9305      1.00000
    347       3.9371      1.00000
    348       3.9642      1.00000
    349       3.9718      1.00000
    350       3.9819      1.00000
    351       4.0238      1.00000
    352       4.0425      1.00000
    353       4.0507      1.00000
    354       4.0983      1.00000
    355       4.1085      1.00000
    356       4.1414      1.00000
    357       4.3005      1.00000
    358       4.3402      1.00000
    359       4.3912      1.00000
    360       4.3997      1.00000
    361       4.4023      1.00000
    362       4.4168      1.00000
    363       4.4364      1.00000
    364       4.4421      1.00000
    365       4.4616      1.00000
    366       4.4747      1.00000
    367       4.4850      1.00000
    368       4.5050      1.00000
    369       4.6178      1.00000
    370       4.6254      1.00000
    371       4.6459      1.00000
    372       4.7300      1.00000
    373       4.7352      1.00000
    374       4.7394      1.00000
    375       4.7482      1.00000
    376       4.7703      1.00000
    377       4.7749      1.00000
    378       4.7804      1.00000
    379       4.7912      1.00000
    380       4.8116      1.00000
    381       7.6583      1.00000
    382       8.4653      0.00000
    383       8.4680      0.00000
    384       8.4825      0.00000
    385       8.4906      0.00000
    386       8.5440      0.00000
    387       8.5542      0.00000
    388       8.5578      0.00000
    389       8.5632      0.00000
    390       8.5748      0.00000
    391       8.5788      0.00000
    392       8.6155      0.00000
    393       8.6287      0.00000
    394       8.6351      0.00000
    395       8.6447      0.00000
    396       8.6472      0.00000
    397       8.6521      0.00000
    398       8.6562      0.00000
    399       8.6595      0.00000
    400       8.6646      0.00000
    401       8.6739      0.00000
    402       8.6803      0.00000
    403       8.6864      0.00000
    404       8.6902      0.00000
    405       8.6920      0.00000
    406       8.6955      0.00000
    407       8.7022      0.00000
    408       8.7135      0.00000
    409       8.7159      0.00000
    410       8.7302      0.00000
    411       8.7413      0.00000
    412       8.7453      0.00000
    413       8.7554      0.00000
    414       8.7583      0.00000
    415       8.7643      0.00000
    416       8.7648      0.00000
    417       8.7698      0.00000
    418       8.7753      0.00000
    419       8.7771      0.00000
    420       8.7842      0.00000
    421       8.7881      0.00000
    422       8.7898      0.00000
    423       8.7931      0.00000
    424       8.8021      0.00000
    425       8.8038      0.00000
    426       8.8079      0.00000
    427       8.8126      0.00000
    428       8.8131      0.00000
    429       8.8192      0.00000
    430       8.8210      0.00000
    431       8.8254      0.00000
    432       8.8320      0.00000
    433       8.8343      0.00000
    434       8.8401      0.00000
    435       8.8469      0.00000
    436       8.8542      0.00000
    437       8.8582      0.00000
    438       8.8639      0.00000
    439       8.8779      0.00000
    440       8.8817      0.00000
    441       8.8941      0.00000
    442       8.8960      0.00000
    443       8.9062      0.00000
    444       8.9089      0.00000
    445       8.9122      0.00000
    446       8.9155      0.00000
    447       8.9223      0.00000
    448       8.9296      0.00000
    449       8.9312      0.00000
    450       8.9342      0.00000
    451       8.9366      0.00000
    452       8.9410      0.00000
    453       8.9435      0.00000
    454       8.9458      0.00000
    455       8.9490      0.00000
    456       8.9513      0.00000
    457       8.9581      0.00000
    458       8.9614      0.00000
    459       8.9632      0.00000
    460       8.9748      0.00000
    461       8.9763      0.00000
    462       8.9804      0.00000
    463       8.9829      0.00000
    464       8.9901      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.760 -16.337   0.006   0.001   0.009  -0.004  -0.000  -0.006
-16.337   8.080  -0.003  -0.000  -0.004   0.002   0.000   0.003
  0.006  -0.003  10.598   0.004  -0.001  -5.316  -0.003   0.001
  0.001  -0.000   0.004  10.599   0.003  -0.003  -5.316  -0.003
  0.009  -0.004  -0.001   0.003  10.599   0.001  -0.003  -5.316
 -0.004   0.002  -5.316  -0.003   0.001  14.042   0.002  -0.001
 -0.000   0.000  -0.003  -5.316  -0.003   0.002  14.042   0.002
 -0.006   0.003   0.001  -0.003  -5.316  -0.001   0.002  14.042
 -0.001   0.000   0.003   0.000   0.002  -0.001  -0.000  -0.001
  0.002  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.000  -0.001   0.001  -0.000   0.001
  0.002  -0.001   0.000   0.003   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.002  -0.000   0.003   0.001  -0.000  -0.001
  0.001  -0.000  -0.005  -0.000  -0.003   0.003   0.000   0.002
 -0.004   0.002  -0.001  -0.003  -0.000   0.000   0.002   0.000
 -0.000   0.000   0.002  -0.000   0.003  -0.001   0.000  -0.002
 -0.004   0.002  -0.000  -0.005  -0.000   0.000   0.003   0.000
 -0.000   0.000   0.003   0.000  -0.005  -0.002   0.000   0.003
  0.000  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000  -0.000  -0.002   0.009   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.002  -0.002  -0.000   0.002
 -0.001   0.000  -0.001  -0.001  -0.012   0.000   0.000   0.003
  0.000  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000  -0.000   0.008  -0.002  -0.000  -0.002   0.002   0.000
  0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.002  -0.002  -0.000   0.002
 -0.001   0.000  -0.001  -0.001  -0.011   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.760 -16.336   0.006   0.001   0.009  -0.004  -0.000  -0.006
-16.336   8.080  -0.003  -0.000  -0.004   0.002   0.000   0.003
  0.006  -0.003  10.598   0.004  -0.001  -5.316  -0.003   0.001
  0.001  -0.000   0.004  10.599   0.004  -0.003  -5.316  -0.003
  0.009  -0.004  -0.001   0.004  10.598   0.001  -0.003  -5.316
 -0.004   0.002  -5.316  -0.003   0.001  14.042   0.002  -0.001
 -0.000   0.000  -0.003  -5.316  -0.003   0.002  14.042   0.002
 -0.006   0.003   0.001  -0.003  -5.316  -0.001   0.002  14.042
 -0.001   0.000   0.003   0.000   0.002  -0.001  -0.000  -0.001
  0.002  -0.001   0.000   0.002   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.000  -0.001   0.001  -0.000   0.001
  0.002  -0.001   0.000   0.003   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.002  -0.000   0.003   0.001  -0.000  -0.001
  0.001  -0.000  -0.005  -0.000  -0.004   0.003   0.000   0.002
 -0.004   0.002  -0.001  -0.003  -0.000   0.000   0.002   0.000
 -0.000   0.000   0.002  -0.000   0.003  -0.001   0.000  -0.002
 -0.004   0.002  -0.000  -0.005  -0.000   0.000   0.003   0.000
 -0.000   0.000   0.003   0.000  -0.005  -0.002   0.000   0.003
  0.000  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000  -0.000  -0.002   0.009   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.002  -0.002  -0.000   0.002
 -0.001   0.000  -0.001  -0.001  -0.011   0.000   0.000   0.003
  0.000  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.001
  0.000  -0.000   0.008  -0.001  -0.000  -0.002   0.002   0.000
  0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.002  -0.002  -0.000   0.002
 -0.001   0.000  -0.001  -0.001  -0.011   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.001   0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000
 -0.309   0.945   0.005  -0.001   0.009  -0.001   0.000  -0.003  -0.008   0.030  -0.001   0.029   0.002  -0.001   0.007  -0.000
  0.001   0.005   2.060   0.001  -0.000  -0.083  -0.001   0.000   0.006   0.001   0.001  -0.001   0.001   0.000  -0.000   0.000
  0.000  -0.001   0.001   2.060   0.001  -0.001  -0.082  -0.001  -0.000   0.004  -0.001   0.005  -0.001  -0.000  -0.000  -0.000
  0.001   0.009  -0.000   0.001   2.060   0.000  -0.001  -0.083   0.003  -0.000  -0.001  -0.001   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.083  -0.001   0.000   0.018   0.001  -0.000  -0.003  -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000  -0.001  -0.082  -0.001   0.001   0.018   0.001   0.000  -0.002   0.000  -0.002   0.000   0.000  -0.000   0.000
  0.000  -0.003   0.000  -0.001  -0.083  -0.000   0.001   0.018  -0.002   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.008   0.006  -0.000   0.003  -0.003   0.000  -0.002   0.768   0.034   0.000   0.033  -0.013   0.151   0.008   0.000
  0.000   0.030   0.001   0.004  -0.000  -0.000  -0.002   0.000   0.034   0.764   0.008  -0.008   0.004   0.008   0.150   0.002
  0.000  -0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000   0.000   0.008   0.265  -0.008  -0.000   0.000   0.002   0.047
 -0.000   0.029  -0.001   0.005  -0.001   0.000  -0.002   0.000   0.033  -0.008  -0.008   0.768  -0.002   0.008  -0.002  -0.002
 -0.000   0.002   0.001  -0.001   0.001  -0.001   0.000  -0.000  -0.013   0.004  -0.000  -0.002   0.267  -0.003   0.001  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.151   0.008   0.000   0.008  -0.003   0.031   0.002   0.000
  0.001   0.007  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.008   0.150   0.002  -0.002   0.001   0.002   0.031   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.002   0.047  -0.002  -0.000   0.000   0.000   0.009
  0.000   0.006  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.008  -0.002  -0.002   0.151  -0.000   0.002  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.003   0.001  -0.000  -0.000   0.048  -0.001   0.000  -0.000
  0.000   0.035   0.251   0.015  -0.018  -0.162  -0.013   0.011   0.031  -0.010  -0.006   0.024   0.015   0.006  -0.002  -0.001
  0.000  -0.009   0.026  -0.006   0.024  -0.030   0.006  -0.030   0.002   0.085   0.031   0.059   0.049  -0.001   0.018   0.006
 -0.002   0.025   0.184   0.009  -0.000  -0.123  -0.016   0.001   0.020  -0.009   0.017   0.022   0.000   0.003  -0.002   0.003
  0.000  -0.003  -0.002  -0.315  -0.016   0.010   0.204   0.018   0.026  -0.018   0.003  -0.041   0.011   0.005  -0.002   0.000
  0.001   0.030  -0.001  -0.007   0.185   0.002  -0.003  -0.124   0.020   0.022   0.023  -0.013   0.002   0.004   0.004   0.004
  0.001  -0.016   0.015   0.006  -0.006  -0.003  -0.002   0.001   0.042   0.017  -0.000  -0.002   0.001   0.009   0.003   0.000
  0.001  -0.048  -0.009  -0.013  -0.242   0.006   0.013   0.160  -0.002   0.044   0.012  -0.010   0.024   0.000   0.009   0.002
  0.000  -0.040  -0.317  -0.020   0.023   0.185   0.015  -0.013  -0.035   0.010   0.006  -0.027  -0.017  -0.006   0.002   0.001
 -0.000   0.008  -0.035   0.009  -0.032   0.034  -0.007   0.033  -0.004  -0.094  -0.034  -0.067  -0.054   0.000  -0.019  -0.007
  0.003  -0.029  -0.234  -0.013   0.001   0.140   0.018  -0.002  -0.023   0.010  -0.020  -0.024  -0.001  -0.004   0.002  -0.003
 -0.000   0.004   0.004   0.399   0.023  -0.011  -0.233  -0.021  -0.028   0.022  -0.004   0.047  -0.012  -0.006   0.003  -0.001
 -0.001  -0.035   0.002   0.008  -0.236  -0.002   0.003   0.141  -0.023  -0.024  -0.025   0.013  -0.002  -0.004  -0.005  -0.005
 -0.002   0.017  -0.018  -0.007   0.007   0.004   0.002  -0.001  -0.046  -0.019   0.000   0.002  -0.002  -0.009  -0.004  -0.000
 -0.001   0.055   0.011   0.017   0.307  -0.006  -0.014  -0.183   0.002  -0.048  -0.013   0.012  -0.027  -0.000  -0.010  -0.002
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -32.52     10.97
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.002
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.986     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.948   0.783   9.610
    2        2.032   5.845   0.955   0.785   9.618
    3        2.032   5.846   0.947   0.783   9.608
    4        2.031   5.846   0.943   0.780   9.600
    5        2.031   5.845   0.941   0.780   9.598
    6        2.032   5.845   0.946   0.782   9.605
    7        2.032   5.846   0.947   0.783   9.608
    8        2.032   5.845   0.950   0.784   9.611
    9        2.041   5.835   0.980   0.838   9.693
   10        2.033   5.847   0.958   0.790   9.628
   11        2.030   5.844   0.932   0.777   9.583
   12        2.030   5.844   0.933   0.777   9.584
   13        2.031   5.845   0.937   0.778   9.591
   14        2.032   5.847   0.950   0.786   9.615
   15        2.033   5.846   0.954   0.791   9.624
   16        2.031   5.845   0.942   0.782   9.600
   17        2.072   5.807   0.705   1.186   9.770
   18        2.031   5.844   0.939   0.783   9.596
   19        2.031   5.846   0.941   0.780   9.599
   20        2.043   5.834   0.984   0.854   9.715
   21        2.049   5.832   0.916   0.928   9.726
   22        2.032   5.847   0.949   0.785   9.613
   23        2.031   5.846   0.945   0.782   9.604
   24        2.031   5.844   0.938   0.778   9.591
   25        2.032   5.847   0.947   0.783   9.608
   26        2.032   5.846   0.943   0.783   9.603
   27        2.031   5.844   0.938   0.778   9.592
   28        2.031   5.845   0.944   0.784   9.603
   29        2.031   5.845   0.943   0.783   9.603
   30        2.032   5.844   0.948   0.786   9.611
   31        2.032   5.845   0.945   0.783   9.605
   32        2.032   5.846   0.952   0.789   9.619
   33        1.576   3.500   0.000   0.000   5.076
   34        1.576   3.504   0.000   0.000   5.080
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.516   0.000   0.000   5.094
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.516   0.000   0.000   5.095
   39        1.577   3.512   0.000   0.000   5.090
   40        1.577   3.506   0.000   0.000   5.083
   41        1.577   3.508   0.000   0.000   5.086
   42        1.579   3.515   0.000   0.000   5.094
   43        1.576   3.504   0.000   0.000   5.081
   44        1.577   3.510   0.000   0.000   5.087
   45        1.577   3.503   0.000   0.000   5.080
   46        1.577   3.505   0.000   0.000   5.082
   47        1.578   3.510   0.000   0.000   5.087
   48        1.576   3.504   0.000   0.000   5.081
   49        1.577   3.505   0.000   0.000   5.082
   50        1.576   3.501   0.000   0.000   5.077
   51        1.577   3.507   0.000   0.000   5.084
   52        1.578   3.511   0.000   0.000   5.089
   53        1.577   3.509   0.000   0.000   5.086
   54        1.578   3.514   0.000   0.000   5.092
   55        1.576   3.503   0.000   0.000   5.079
   56        1.576   3.503   0.000   0.000   5.080
   57        1.578   3.510   0.000   0.000   5.088
   58        1.578   3.513   0.000   0.000   5.090
   59        1.575   3.501   0.000   0.000   5.076
   60        1.578   3.514   0.000   0.000   5.092
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.506   0.000   0.000   5.082
   63        1.578   3.512   0.000   0.000   5.090
   64        1.578   3.519   0.000   0.000   5.098
   65        1.578   3.506   0.000   0.000   5.084
   66        1.577   3.505   0.000   0.000   5.082
   67        1.577   3.510   0.000   0.000   5.087
   68        1.575   3.500   0.000   0.000   5.075
   69        1.577   3.508   0.000   0.000   5.085
   70        1.578   3.509   0.000   0.000   5.087
   71        1.574   3.496   0.000   0.000   5.070
   72        1.575   3.497   0.000   0.000   5.071
   73        1.577   3.504   0.000   0.000   5.081
   74        1.577   3.505   0.000   0.000   5.082
   75        1.577   3.508   0.000   0.000   5.085
   76        1.578   3.509   0.000   0.000   5.086
   77        1.576   3.509   0.000   0.000   5.085
   78        1.577   3.506   0.000   0.000   5.083
   79        1.576   3.505   0.000   0.000   5.080
   80        1.575   3.506   0.000   0.000   5.081
   81        1.578   3.506   0.000   0.000   5.084
   82        1.578   3.519   0.000   0.000   5.097
   83        1.575   3.496   0.000   0.000   5.071
   84        1.577   3.518   0.000   0.000   5.096
   85        1.577   3.507   0.000   0.000   5.083
   86        1.577   3.506   0.000   0.000   5.083
   87        1.577   3.504   0.000   0.000   5.081
   88        1.577   3.506   0.000   0.000   5.083
   89        1.577   3.507   0.000   0.000   5.084
   90        1.578   3.508   0.000   0.000   5.087
   91        1.578   3.509   0.000   0.000   5.087
   92        1.577   3.508   0.000   0.000   5.086
   93        1.577   3.505   0.000   0.000   5.082
   94        1.577   3.507   0.000   0.000   5.084
   95        1.577   3.507   0.000   0.000   5.084
--------------------------------------------------
tot        164.439 407.954  30.039  25.724 628.156



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000   0.001   0.001
    2       -0.000  -0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.001   0.001
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000  -0.001  -0.001
    6        0.000  -0.000   0.000  -0.000  -0.000
    7        0.000   0.000   0.000  -0.000  -0.000
    8        0.000  -0.000   0.000   0.002   0.002
    9        0.000  -0.000   0.016   0.163   0.179
   10        0.000  -0.000   0.000   0.002   0.002
   11        0.000  -0.000   0.000   0.005   0.005
   12        0.000  -0.000   0.000   0.005   0.005
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000  -0.005  -0.006
   15        0.000   0.000  -0.000  -0.005  -0.005
   16        0.000  -0.000   0.000  -0.001  -0.001
   17        0.004   0.009  -0.013  -0.906  -0.906
   18        0.000   0.000  -0.000  -0.001  -0.001
   19       -0.000  -0.000   0.000   0.001   0.001
   20        0.000  -0.001   0.018   0.208   0.226
   21       -0.000  -0.002   0.027   0.418   0.442
   22       -0.000  -0.000   0.000   0.002   0.002
   23       -0.000  -0.000   0.000   0.001   0.001
   24        0.000  -0.000   0.000   0.004   0.004
   25        0.000  -0.000   0.000   0.002   0.002
   26        0.000   0.000  -0.000  -0.006  -0.007
   27        0.000  -0.000   0.000  -0.001  -0.001
   28        0.000  -0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000   0.001   0.001
   30        0.000  -0.000   0.000   0.002   0.003
   31       -0.000  -0.000   0.000   0.002   0.002
   32       -0.000   0.000  -0.000  -0.000  -0.000
   33        0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.002   0.000   0.000   0.003
   35       -0.000  -0.002   0.000   0.000  -0.002
   36       -0.000  -0.004   0.000   0.000  -0.004
   37       -0.000  -0.000   0.000   0.000  -0.000
   38       -0.000  -0.003   0.000   0.000  -0.003
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.003
   45        0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.002   0.000   0.000  -0.003
   47       -0.000  -0.003   0.000   0.000  -0.003
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000   0.000  -0.000
   54       -0.000  -0.002   0.000   0.000  -0.002
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.002   0.000   0.000  -0.003
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.003
   61       -0.000  -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000   0.000  -0.000
   63       -0.000  -0.003   0.000   0.000  -0.003
   64       -0.000  -0.005   0.000   0.000  -0.005
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000  -0.000
   68        0.000  -0.001   0.000   0.000  -0.001
   69        0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.009   0.000   0.000  -0.009
   72       -0.000  -0.011   0.000   0.000  -0.011
   73        0.000   0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000  -0.000   0.000   0.000  -0.000
   80        0.000  -0.001   0.000   0.000  -0.001
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.007   0.000   0.000  -0.007
   83       -0.001  -0.014   0.000   0.000  -0.015
   84       -0.000  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.004  -0.062   0.048  -0.107  -0.117

    CHARGE:  cpu time      0.0750: real time      0.0750
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.7670: real time     54.7987
    FORNL :  cpu time      0.6489: real time      0.6495
    STRESS:  cpu time      1.9589: real time      1.9603
    FORCOR:  cpu time      0.2718: real time      0.2722
    FORHAR:  cpu time      0.0244: real time      0.0244
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.27508-18357.60165-18386.90296    46.92895    82.91282   -64.79045
  Hartree  3578.52420  3578.55409  3568.77874    17.07118    33.41967   -21.32690
  E(xc)   -2769.90455 -2769.91890 -2770.04502     0.11018     0.18606    -0.19645
  Local   -1459.87449 -1456.43143 -1418.78371   -64.87665  -115.65199    83.92001
  n-local   720.87939   721.03443   722.63277    -1.65835    -2.80797     2.95100
  augment  -576.68524  -576.73030  -576.05824     0.27048    -0.11044     0.97979
  Kinetic 15516.94297 15516.38395 15514.90211     4.60206     4.45881    -3.13566
  Fock     -978.00842  -977.93745  -977.36512    -1.04454    -1.76973     0.15592
  -------------------------------------------------------------------------------------
  Total      37.77087    37.52484    37.33067     1.40332     0.63723    -1.44273
  in kB      48.96697    48.64802    48.39629     1.81929     0.82612    -1.87039
  external pressure =       48.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.131E+01 -.158E+02 -.114E+02   -.166E+01 0.155E+02 0.114E+02   0.269E+00 0.180E+00 0.164E-01   -.173E-03 0.693E-03 0.832E-03
   0.169E+02 -.110E+01 -.185E+02   -.169E+02 0.137E+01 0.183E+02   -.153E+00 -.205E+00 0.315E+00   -.128E-03 -.355E-03 0.842E-03
   0.176E+02 -.200E+02 -.162E+02   -.175E+02 0.197E+02 0.161E+02   -.242E+00 0.309E+00 0.269E+00   -.118E-03 0.678E-03 -.238E-03
   -.367E+01 -.833E+00 -.587E+01   0.394E+01 0.763E+00 0.632E+01   -.114E+00 -.123E+00 -.169E+00   0.177E-03 0.266E-03 0.507E-03
   -.426E+02 -.377E+02 -.389E+02   0.418E+02 0.381E+02 0.392E+02   0.741E+00 -.960E-01 -.181E+00   0.150E-03 -.313E-03 0.979E-03
   0.442E+02 0.389E+02 -.340E+02   -.441E+02 -.379E+02 0.341E+02   -.306E+00 -.569E+00 -.120E+00   -.222E-03 -.702E-03 0.989E-03
   0.650E+01 0.228E+01 -.424E+01   -.639E+01 -.300E+01 0.468E+01   -.127E+00 0.279E+00 -.166E+00   0.270E-03 0.354E-03 0.530E-03
   -.333E+02 -.309E+02 -.330E+02   0.328E+02 0.304E+02 0.323E+02   0.322E+00 0.150E+00 0.454E+00   0.146E-03 0.749E-03 -.176E-03
   0.109E+03 -.112E+03 -.100E+03   -.108E+03 0.111E+03 0.100E+03   -.288E+00 0.219E+00 -.672E-01   -.764E-03 -.147E-03 0.145E-03
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 -----------------------------------------------------------------------------------------------
   0.695E+00 -.295E+01 0.292E+01   -.137E-12 -.369E-12 -.808E-13   -.185E+00 0.131E+01 -.181E+01   0.220E-03 0.283E-02 0.208E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.39161      0.01461     -0.03969        -0.002476     -0.051896     -0.044045
      8.07970      2.72554     -0.06883        -0.245942      0.004656      0.141609
      8.09717      0.00502      2.59020        -0.215941      0.142063      0.266038
      0.03320      0.05301     10.67701         0.118938     -0.231020      0.235380
      2.69118      2.71504     -0.00198         0.104274      0.234006      0.043893
      5.39640      5.39450      0.02430        -0.281552      0.228157     -0.058360
      8.07931      8.09231     10.69384        -0.054426     -0.369003      0.229911
      2.70122      0.03733      2.65427        -0.096909     -0.360882     -0.108619
      5.44817      2.61686      2.59878         0.243669     -0.047011     -0.265893
      8.03926      5.38706      2.64944         0.341759      0.327424      0.117508
      5.35879      0.01717      5.33515         0.286452      0.137314      0.036873
      8.02932      2.71188      5.31832        -0.118378      0.096199     -0.013898
      8.07027      0.03384      7.97044        -0.269806      0.056686      0.054055
      0.02222      5.40055      0.02955         0.055241      0.374711      0.243042
      2.71353      8.07511      0.05370        -0.112690     -0.273648      0.080248
      0.02978      2.71300      2.65927        -0.086253      0.402893     -0.149980
      2.69178      5.42193      2.73120        -0.723346      0.408310     -0.362507
      5.38836      8.05238      2.70500        -0.260001     -0.191254     -0.385753
     -0.00711      0.04622      5.30525        -0.016557     -0.176778      0.072683
      2.59565      2.64652      5.42133         0.136423      0.227733      0.173856
      5.42664      5.45158      5.44642        -0.097714      0.150637     -0.000115
      8.04903      8.08473      5.32792         0.141632     -0.283744      0.034329
      2.70167      0.03421      8.06808         0.058626      0.007396     -0.054100
      5.35433      2.71046      8.00950         0.204862      0.187376      0.024689
      8.05735      5.40572      8.05954        -0.246132      0.102765     -0.047910
      0.00048      8.09380      2.70995         0.242472     -0.458033     -0.301708
     -0.03209      5.40893      5.40852         0.128365      0.308875     -0.376488
      2.66117      8.12072      5.43008         0.030237     -0.587374     -0.418135
     -0.01234      2.74751      8.03653         0.028068      0.041363      0.012083
      2.66121      5.41494      8.08800         0.086278      0.205988      0.148742
      5.36765      8.08877      8.07337         0.119108     -0.182680      0.047762
      0.00724      8.10898      8.05665         0.138811     -0.390780      0.015220
      9.33537      4.08386      4.05843         0.008923     -0.163660     -0.044642
      1.26869      6.81319      4.18671         0.028429     -0.165563     -0.284594
      1.29011      4.10061      6.77963        -0.045009     -0.199807      0.037823
      6.75578      6.65004      3.99299        -0.190991      0.612246      0.110151
      9.38706      9.44089      3.97696         0.025790      0.165532      0.034430
      1.35667      1.33683      3.96254        -0.117585     -0.031876      0.202608
      6.71201      4.03899      6.70487         0.166104     -0.061883      0.135541
      9.38538      6.76034      6.68933         0.033202     -0.082931      0.055631
      1.34303      9.46083      6.70541        -0.025644      0.142159      0.047839
      9.36371      4.05461      9.43018         0.155934     -0.067936     -0.319274
      1.35630      6.76160      9.47256        -0.019231     -0.017701     -0.267077
      1.39280      4.00243      1.32505        -0.265595     -0.041641      0.013866
      4.02272      9.47443      4.00677         0.082604      0.098902      0.098478
      6.75450      1.25505      3.96164        -0.015766      0.221166     -0.024649
      4.01898      6.74627      6.88325         0.028301      0.204815     -0.214115
      6.71348      9.42359      6.66003        -0.090432      0.120359      0.050745
      9.37798      1.40149      6.59111         0.040071     -0.109284      0.201837
      3.99488      4.06156      9.31365         0.074651     -0.111857      0.089618
      6.72019      6.75025      9.39306         0.033085      0.066645     -0.081603
      9.43461      9.40752      9.32774        -0.137404      0.262740      0.110168
      1.38075      1.40859      9.35184        -0.153295     -0.050872     -0.011713
      6.81118      4.07026      1.27828        -0.133172     -0.304386      0.046918
      9.34756      6.76424      1.32259         0.171004      0.043921     -0.022640
      1.38875      9.42870      1.34088        -0.140414      0.195920      0.057852
      4.02560      1.35663      6.74686        -0.189077     -0.209205     -0.125313
      4.06996      9.42879      9.37997        -0.120899      0.067965     -0.113908
      6.74070      1.39921      9.31389        -0.013628     -0.084338      0.037444
      4.06677      6.73478      1.42748         0.151451      0.178904     -0.237281
      6.75851      9.42509      1.28835        -0.062879      0.050488      0.144639
      9.40251      1.40734      1.23005         0.010943     -0.142461      0.120194
      4.02212      1.28334      1.32200         0.133497      0.198375     -0.000709
      6.71573      1.36866      1.26416         0.115945     -0.004575      0.082658
      9.46797      4.09927      1.37967        -0.138505     -0.312366     -0.136099
      9.41633      1.41462      3.90462        -0.023249     -0.277261      0.247170
      1.34823      1.36210      1.29300         0.001725     -0.013573      0.090605
      4.12175      3.99314      1.37658        -0.029756     -0.136767      0.283499
      6.70703      6.74897      1.32449        -0.008473     -0.028517      0.023081
      9.44147      9.44979      1.27859        -0.032208      0.062134      0.093254
      4.05785      1.52380      4.02875        -0.091575      0.170360     -0.040781
      6.54759      3.99051      3.98128        -0.107500     -0.166437      0.016551
      9.37360      6.75600      3.98383         0.099454      0.020502      0.233737
      6.68491      1.37871      6.63814         0.085414     -0.111895     -0.006410
      9.34146      4.07516      6.72490         0.274602     -0.144374      0.103583
      9.41691      1.35570      9.28153         0.074063      0.104629      0.099230
      1.29846      6.75958      1.39600         0.146018     -0.066572      0.097110
      4.06943      9.36524      1.31478         0.107675      0.340012      0.203542
      1.33789      4.01230      4.11490         0.202517     -0.039174     -0.150291
      4.00789      6.74512      4.16343         0.374114     -0.031537     -0.057520
      6.71155      9.33670      3.98091        -0.008285      0.215589      0.069435
      1.31633      1.40361      6.68076        -0.084674     -0.210890      0.099375
      3.98107      4.05243      6.48343        -0.065423     -0.144489      0.241545
      6.72294      6.75891      6.71876         0.028914      0.079750      0.032175
      9.39703      9.42481      6.64325         0.035326      0.218478      0.085996
      4.05829      1.39549      9.40377        -0.058754     -0.202281     -0.068771
      6.65916      4.07779      9.35076         0.291192     -0.120858      0.111745
      9.40595      6.72725      9.37660        -0.017591      0.036803     -0.078812
      1.35076      9.43342      4.02052        -0.078163      0.148825      0.087968
      1.33917      6.78261      6.82411         0.000918     -0.117040     -0.270921
      4.03185      9.42370      6.69023         0.021608      0.058561      0.133648
      1.32336      4.09183      9.43107        -0.074538     -0.277179     -0.228876
      4.03695      6.73100      9.54563         0.083333      0.085496     -0.582146
      6.75727      9.45214      9.33938        -0.084662     -0.084473      0.018852
      1.39000      9.44492      9.39181        -0.099519      0.123936     -0.072811
 -----------------------------------------------------------------------------------
    total drift:                               -0.025496     -0.139919     -0.007174


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1020.48324495 eV

  energy  without entropy=    -1020.48324495  energy(sigma->0) =    -1020.48324495

 d Force = 0.1144651E+00[ 0.136E-02, 0.228E+00]  d Energy = 0.1143955E+00 0.696E-04
 d Force = 0.5442662E+01[ 0.366E+01, 0.723E+01]  d Ewald  = 0.5444211E+01-0.155E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9677: real time      3.9695


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0269: real time      0.0757
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64560.06 KBytes
  max/ min on nodes  :       4814.19       3678.06

    ORTHCH:  cpu time      0.2143: real time      0.2143
     LOOP+:  cpu time   1292.0525: real time   1293.3605


--------------------------------------- Ionic step       30  -------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2678: real time      0.2678
    SETDIJ:  cpu time      3.7088: real time      3.7106
     EDDAV:  cpu time     26.0080: real time     26.0244
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.0646: real time     30.0829

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.7379592E+00  (-0.5282593E+01)
 number of electron     762.0000012 magnetization      -0.0000000
 augmentation part      -16.4886160 magnetization      -0.1225299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10725.83541386
  -exchange      EXHF   =      2068.88502264
  -V(xc)+E(xc)   XCENC  =      1528.09056428
  PAW double counting   =     61044.95730908   -60435.81262098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.57481808
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.74528224 eV

  energy without entropy =    -1019.74528224  energy(sigma->0) =    -1019.74528224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2970
    SETDIJ:  cpu time      3.7015: real time      3.7034
     EDDAV:  cpu time     27.3820: real time     27.3994
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4443: real time     31.4798

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.8668972E+00  (-0.4054815E+00)
 number of electron     762.0000007 magnetization      -0.0000000
 augmentation part      -16.4712997 magnetization      -0.1181085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10724.19777151
  -exchange      EXHF   =      2068.82508234
  -V(xc)+E(xc)   XCENC  =      1528.03077757
  PAW double counting   =     61051.81205563   -60442.62407417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4698.00292397
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.61217944 eV

  energy without entropy =    -1020.61217944  energy(sigma->0) =    -1020.61217944
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2951
    SETDIJ:  cpu time      3.6995: real time      3.7013
     EDDAV:  cpu time     27.7333: real time     27.7520
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7916: real time     31.8280

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.7247433E-01  (-0.4273122E-01)
 number of electron     762.0000005 magnetization      -0.0000000
 augmentation part      -16.4397046 magnetization      -0.1094412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10725.41273832
  -exchange      EXHF   =      2069.24072855
  -V(xc)+E(xc)   XCENC  =      1528.10784691
  PAW double counting   =     61047.42494848   -60438.23224268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.35787139
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68465377 eV

  energy without entropy =    -1020.68465377  energy(sigma->0) =    -1020.68465377
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2951
    SETDIJ:  cpu time      3.7016: real time      3.7029
     EDDAV:  cpu time     27.6626: real time     27.6822
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7242: real time     31.7593

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.4022875E-02  (-0.1438983E-01)
 number of electron     762.0000003 magnetization      -0.0000000
 augmentation part      -16.4289386 magnetization      -0.1060422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.06566650
  -exchange      EXHF   =      2069.12293705
  -V(xc)+E(xc)   XCENC  =      1528.12565073
  PAW double counting   =     61042.29921831   -60433.17959315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.52785200
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68063089 eV

  energy without entropy =    -1020.68063089  energy(sigma->0) =    -1020.68063089
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2964
    SETDIJ:  cpu time      3.6999: real time      3.7016
     EDDAV:  cpu time     27.6729: real time     27.6914
       DOS:  cpu time      0.0012: real time      0.0011
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7324: real time     31.7684

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1940956E-02  (-0.8138911E-02)
 number of electron     762.0000002 magnetization      -0.0000000
 augmentation part      -16.4326241 magnetization      -0.1109572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.33225089
  -exchange      EXHF   =      2069.07073840
  -V(xc)+E(xc)   XCENC  =      1528.11972186
  PAW double counting   =     61039.42132193   -60430.37729778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.12948004
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68257185 eV

  energy without entropy =    -1020.68257185  energy(sigma->0) =    -1020.68257185
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2959
    SETDIJ:  cpu time      3.7026: real time      3.7045
     EDDAV:  cpu time     27.9022: real time     27.9221
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.9806: real time     32.0025

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.1641714E-02  (-0.3086080E-02)
 number of electron     762.0000001 magnetization      -0.0000000
 augmentation part      -16.4403846 magnetization      -0.1136842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.55321968
  -exchange      EXHF   =      2069.07144908
  -V(xc)+E(xc)   XCENC  =      1528.12196889
  PAW double counting   =     61036.71790068   -60427.70005052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.88693669
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68421356 eV

  energy without entropy =    -1020.68421356  energy(sigma->0) =    -1020.68421356
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2854: real time      0.2948
    SETDIJ:  cpu time      3.7029: real time      3.7047
     EDDAV:  cpu time     27.9538: real time     27.9726
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0208: real time     32.0508

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.2080327E-03  (-0.1745378E-02)
 number of electron     762.0000001 magnetization      -0.0000000
 augmentation part      -16.4418481 magnetization      -0.1117704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.57429518
  -exchange      EXHF   =      2069.07031290
  -V(xc)+E(xc)   XCENC  =      1528.12903575
  PAW double counting   =     61034.67059378   -60425.65067247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.87407105
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68442160 eV

  energy without entropy =    -1020.68442160  energy(sigma->0) =    -1020.68442160
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2952
    SETDIJ:  cpu time      3.7026: real time      3.7044
     EDDAV:  cpu time     27.7808: real time     27.8018
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0793: real time      0.0793
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8442: real time     31.8828

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.9746173E-03  (-0.9908848E-03)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4373499 magnetization      -0.1087982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.51882944
  -exchange      EXHF   =      2069.08356913
  -V(xc)+E(xc)   XCENC  =      1528.13401799
  PAW double counting   =     61033.25779685   -60424.23872444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.94790099
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68539621 eV

  energy without entropy =    -1020.68539621  energy(sigma->0) =    -1020.68539621
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2946
    SETDIJ:  cpu time      3.7000: real time      3.7019
     EDDAV:  cpu time     27.4641: real time     27.4841
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5238: real time     31.5603

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.2714446E-04  (-0.8824177E-03)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4336015 magnetization      -0.1082023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.48369655
  -exchange      EXHF   =      2069.08427705
  -V(xc)+E(xc)   XCENC  =      1528.13338145
  PAW double counting   =     61032.63636433   -60423.63263688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.96773315
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68536907 eV

  energy without entropy =    -1020.68536907  energy(sigma->0) =    -1020.68536907
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2952
    SETDIJ:  cpu time      3.7003: real time      3.7016
     EDDAV:  cpu time     27.6660: real time     27.6867
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7249: real time     31.7627

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.5111358E-03  (-0.5330593E-03)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4341369 magnetization      -0.1099740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.49035544
  -exchange      EXHF   =      2069.07235043
  -V(xc)+E(xc)   XCENC  =      1528.12948727
  PAW double counting   =     61032.35085882   -60423.36330540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.92959057
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68588021 eV

  energy without entropy =    -1020.68588021  energy(sigma->0) =    -1020.68588021
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2963
    SETDIJ:  cpu time      3.7317: real time      3.7334
     EDDAV:  cpu time     27.4315: real time     27.4499
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.5382: real time     31.5585

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1315369E-03  (-0.3916969E-03)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4367593 magnetization      -0.1100781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.53416033
  -exchange      EXHF   =      2069.06892865
  -V(xc)+E(xc)   XCENC  =      1528.12944863
  PAW double counting   =     61032.02599513   -60423.04250604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.87839245
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68601174 eV

  energy without entropy =    -1020.68601174  energy(sigma->0) =    -1020.68601174
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2952
    SETDIJ:  cpu time      3.7107: real time      3.7125
     EDDAV:  cpu time     27.6125: real time     27.6306
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6803: real time     31.7174

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) :-0.2874044E-03  (-0.2232631E-03)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4359800 magnetization      -0.1080970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.55079384
  -exchange      EXHF   =      2069.07825488
  -V(xc)+E(xc)   XCENC  =      1528.13301904
  PAW double counting   =     61031.78362128   -60422.79686552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.87820966
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68629915 eV

  energy without entropy =    -1020.68629915  energy(sigma->0) =    -1020.68629915
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2962
    SETDIJ:  cpu time      3.7023: real time      3.7035
     EDDAV:  cpu time     27.3043: real time     27.3223
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3810: real time     31.4007

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1444570E-03  (-0.3405713E-03)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4333046 magnetization      -0.1067376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.56274858
  -exchange      EXHF   =      2069.09033824
  -V(xc)+E(xc)   XCENC  =      1528.13596961
  PAW double counting   =     61031.69731254   -60422.71358985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.87840024
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68644360 eV

  energy without entropy =    -1020.68644360  energy(sigma->0) =    -1020.68644360
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2959
    SETDIJ:  cpu time      3.7039: real time      3.7057
     EDDAV:  cpu time     27.2539: real time     27.2730
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3161: real time     31.3538

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1571168E-03  (-0.2805559E-03)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4322447 magnetization      -0.1071999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.58448598
  -exchange      EXHF   =      2069.08678590
  -V(xc)+E(xc)   XCENC  =      1528.13497430
  PAW double counting   =     61031.75165272   -60422.77671735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.84348499
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68660072 eV

  energy without entropy =    -1020.68660072  energy(sigma->0) =    -1020.68660072
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2829: real time      0.2958
    SETDIJ:  cpu time      3.7078: real time      3.7098
     EDDAV:  cpu time     27.2635: real time     27.2823
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3329: real time     31.3672

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.1852476E-03  (-0.1657560E-03)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4336397 magnetization      -0.1076318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.59673490
  -exchange      EXHF   =      2069.07295830
  -V(xc)+E(xc)   XCENC  =      1528.13236016
  PAW double counting   =     61031.78188559   -60422.81221998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.80970983
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68678597 eV

  energy without entropy =    -1020.68678597  energy(sigma->0) =    -1020.68678597
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2946
    SETDIJ:  cpu time      3.6982: real time      3.7001
     EDDAV:  cpu time     27.3692: real time     27.3876
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0783: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4266: real time     31.4627

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.9628585E-04  (-0.1264181E-03)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4339652 magnetization      -0.1066337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.61726958
  -exchange      EXHF   =      2069.07803457
  -V(xc)+E(xc)   XCENC  =      1528.13377589
  PAW double counting   =     61031.76164826   -60422.79043182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.79731426
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68688225 eV

  energy without entropy =    -1020.68688225  energy(sigma->0) =    -1020.68688225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2905: real time      0.2951
    SETDIJ:  cpu time      3.7031: real time      3.7051
     EDDAV:  cpu time     27.4015: real time     27.4213
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.4745: real time     31.5011

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1761925E-03  (-0.1244853E-03)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4322273 magnetization      -0.1050913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.64189697
  -exchange      EXHF   =      2069.08944383
  -V(xc)+E(xc)   XCENC  =      1528.13698939
  PAW double counting   =     61031.76751239   -60422.79588952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.78789225
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68705845 eV

  energy without entropy =    -1020.68705845  energy(sigma->0) =    -1020.68705845
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2956
    SETDIJ:  cpu time      3.7005: real time      3.7018
     EDDAV:  cpu time     27.0141: real time     27.0330
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.0883: real time     31.1091

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.5997595E-04  (-0.1947476E-03)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4304959 magnetization      -0.1046410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.66298768
  -exchange      EXHF   =      2069.09236624
  -V(xc)+E(xc)   XCENC  =      1528.13792724
  PAW double counting   =     61031.83887969   -60422.87278008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.76519851
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68711842 eV

  energy without entropy =    -1020.68711842  energy(sigma->0) =    -1020.68711842
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2855: real time      0.3011
    SETDIJ:  cpu time      3.7114: real time      3.7134
     EDDAV:  cpu time     27.1675: real time     27.1868
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2435: real time     31.2805

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.1448064E-03  (-0.1081924E-03)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4302901 magnetization      -0.1051814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.67937691
  -exchange      EXHF   =      2069.08442308
  -V(xc)+E(xc)   XCENC  =      1528.13628276
  PAW double counting   =     61031.91645608   -60422.95703670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.73268621
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68726323 eV

  energy without entropy =    -1020.68726323  energy(sigma->0) =    -1020.68726323
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2954
    SETDIJ:  cpu time      3.6981: real time      3.7002
     EDDAV:  cpu time     27.1421: real time     27.1616
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1989: real time     31.2370

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) :-0.6852073E-04  (-0.9361891E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4313325 magnetization      -0.1050161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.69526132
  -exchange      EXHF   =      2069.07960376
  -V(xc)+E(xc)   XCENC  =      1528.13569651
  PAW double counting   =     61031.95572207   -60422.99855871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.70920874
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68733175 eV

  energy without entropy =    -1020.68733175  energy(sigma->0) =    -1020.68733175
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  21)  ---------------------------------------


    POTLOK:  cpu time      0.3281: real time      0.3411
    SETDIJ:  cpu time      3.7019: real time      3.7038
     EDDAV:  cpu time     27.3589: real time     27.3777
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4681: real time     31.5016

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.1085845E-03  (-0.6143328E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4306439 magnetization      -0.1038772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.71106613
  -exchange      EXHF   =      2069.08713996
  -V(xc)+E(xc)   XCENC  =      1528.13780471
  PAW double counting   =     61031.98046378   -60423.02230786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.70414947
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68744033 eV

  energy without entropy =    -1020.68744033  energy(sigma->0) =    -1020.68744033
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2948
    SETDIJ:  cpu time      3.7251: real time      3.7269
     EDDAV:  cpu time     27.0957: real time     27.1139
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1822: real time     31.2156

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.6706679E-04  (-0.1067157E-03)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4290107 magnetization      -0.1029813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.72706121
  -exchange      EXHF   =      2069.09375783
  -V(xc)+E(xc)   XCENC  =      1528.13966223
  PAW double counting   =     61032.03226472   -60423.07665644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.69414920
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68750740 eV

  energy without entropy =    -1020.68750740  energy(sigma->0) =    -1020.68750740
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2951
    SETDIJ:  cpu time      3.7051: real time      3.7068
     EDDAV:  cpu time     27.1551: real time     27.1737
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2353: real time     31.2557

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.6961850E-04  (-0.9420571E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4283738 magnetization      -0.1030994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.74421405
  -exchange      EXHF   =      2069.09123014
  -V(xc)+E(xc)   XCENC  =      1528.13923124
  PAW double counting   =     61032.10988295   -60423.16001950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.66836247
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68757702 eV

  energy without entropy =    -1020.68757702  energy(sigma->0) =    -1020.68757702
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2837: real time      0.2968
    SETDIJ:  cpu time      3.7012: real time      3.7029
     EDDAV:  cpu time     27.2837: real time     27.3033
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3476: real time     31.3820

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.7503317E-04  (-0.5395159E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4291084 magnetization      -0.1032693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.75487078
  -exchange      EXHF   =      2069.08412006
  -V(xc)+E(xc)   XCENC  =      1528.13791896
  PAW double counting   =     61032.15428804   -60423.20794476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.64583825
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68765205 eV

  energy without entropy =    -1020.68765205  energy(sigma->0) =    -1020.68765205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2960
    SETDIJ:  cpu time      3.7026: real time      3.7039
     EDDAV:  cpu time     27.3039: real time     27.3221
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3805: real time     31.4005

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.4702546E-04  (-0.4280913E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4291876 magnetization      -0.1026863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.76894455
  -exchange      EXHF   =      2069.08698688
  -V(xc)+E(xc)   XCENC  =      1528.13878389
  PAW double counting   =     61032.16360482   -60423.21687937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.63592543
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68769908 eV

  energy without entropy =    -1020.68769908  energy(sigma->0) =    -1020.68769908
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2864: real time      0.2956
    SETDIJ:  cpu time      3.7014: real time      3.7031
     EDDAV:  cpu time     27.2609: real time     27.2785
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3285: real time     31.3571

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) :-0.6883298E-04  (-0.4451711E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4281386 magnetization      -0.1017525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.78396442
  -exchange      EXHF   =      2069.09302502
  -V(xc)+E(xc)   XCENC  =      1528.14056854
  PAW double counting   =     61032.18337417   -60423.23692287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.62852302
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68776791 eV

  energy without entropy =    -1020.68776791  energy(sigma->0) =    -1020.68776791
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2950
    SETDIJ:  cpu time      3.6975: real time      3.6988
     EDDAV:  cpu time     26.9818: real time     26.9997
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.0382: real time     31.0730

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.3220484E-04  (-0.6902568E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4270736 magnetization      -0.1013794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.79866342
  -exchange      EXHF   =      2069.09513356
  -V(xc)+E(xc)   XCENC  =      1528.14121703
  PAW double counting   =     61032.23717385   -60423.29430359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.61303222
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68780012 eV

  energy without entropy =    -1020.68780012  energy(sigma->0) =    -1020.68780012
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2961
    SETDIJ:  cpu time      3.7027: real time      3.7040
     EDDAV:  cpu time     27.1863: real time     27.2052
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2474: real time     31.2852

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.5642918E-04  (-0.4115683E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4268833 magnetization      -0.1016070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.81054963
  -exchange      EXHF   =      2069.09074065
  -V(xc)+E(xc)   XCENC  =      1528.14036340
  PAW double counting   =     61032.29258082   -60423.35394284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.59172362
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68785655 eV

  energy without entropy =    -1020.68785655  energy(sigma->0) =    -1020.68785655
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2952
    SETDIJ:  cpu time      3.7107: real time      3.7126
     EDDAV:  cpu time     27.1807: real time     27.1995
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2663: real time     31.2872

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.3264313E-04  (-0.3299661E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4274526 magnetization      -0.1014806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.82160444
  -exchange      EXHF   =      2069.08789688
  -V(xc)+E(xc)   XCENC  =      1528.14004338
  PAW double counting   =     61032.32346045   -60423.38653641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.57582373
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68788919 eV

  energy without entropy =    -1020.68788919  energy(sigma->0) =    -1020.68788919
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2954
    SETDIJ:  cpu time      3.7059: real time      3.7077
     EDDAV:  cpu time     27.3223: real time     27.3398
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4029: real time     31.4223

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.4204673E-04  (-0.2348687E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4270246 magnetization      -0.1008080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.83250862
  -exchange      EXHF   =      2069.09226595
  -V(xc)+E(xc)   XCENC  =      1528.14129070
  PAW double counting   =     61032.34419821   -60423.40701154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.57084061
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68793124 eV

  energy without entropy =    -1020.68793124  energy(sigma->0) =    -1020.68793124
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2960
    SETDIJ:  cpu time      3.7162: real time      3.7175
     EDDAV:  cpu time     26.9742: real time     26.9911
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.0499: real time     31.0844

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.3004553E-04  (-0.3774061E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4260380 magnetization      -0.1002247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.84317480
  -exchange      EXHF   =      2069.09615215
  -V(xc)+E(xc)   XCENC  =      1528.14242142
  PAW double counting   =     61032.37673648   -60423.44125280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.56351841
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68796128 eV

  energy without entropy =    -1020.68796128  energy(sigma->0) =    -1020.68796128
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2953
    SETDIJ:  cpu time      3.6995: real time      3.7011
     EDDAV:  cpu time     27.1294: real time     27.1487
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2036: real time     31.2251

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.2791426E-04  (-0.3570855E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4255720 magnetization      -0.1002574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.85459294
  -exchange      EXHF   =      2069.09492079
  -V(xc)+E(xc)   XCENC  =      1528.14226242
  PAW double counting   =     61032.42445539   -60423.49257225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.54713728
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68798920 eV

  energy without entropy =    -1020.68798920  energy(sigma->0) =    -1020.68798920
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2954
    SETDIJ:  cpu time      3.7073: real time      3.7093
     EDDAV:  cpu time     27.2781: real time     27.2962
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3441: real time     31.3810

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.3087618E-04  (-0.2031780E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4259784 magnetization      -0.1003417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.86205200
  -exchange      EXHF   =      2069.09072744
  -V(xc)+E(xc)   XCENC  =      1528.14151217
  PAW double counting   =     61032.45598172   -60423.52650002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.53236406
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68802007 eV

  energy without entropy =    -1020.68802007  energy(sigma->0) =    -1020.68802007
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2951
    SETDIJ:  cpu time      3.7014: real time      3.7032
     EDDAV:  cpu time     27.3667: real time     27.3849
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4276: real time     31.4633

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.1970607E-04  (-0.1628192E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4259850 magnetization      -0.0999817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.87142818
  -exchange      EXHF   =      2069.09239586
  -V(xc)+E(xc)   XCENC  =      1528.14203155
  PAW double counting   =     61032.46908425   -60423.53960516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.52519278
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68803978 eV

  energy without entropy =    -1020.68803978  energy(sigma->0) =    -1020.68803978
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2958
    SETDIJ:  cpu time      3.7030: real time      3.7044
     EDDAV:  cpu time     26.7632: real time     26.7810
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8403: real time     30.8602

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.2733297E-04  (-0.1670695E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4253625 magnetization      -0.0993912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.88077755
  -exchange      EXHF   =      2069.09575665
  -V(xc)+E(xc)   XCENC  =      1528.14308642
  PAW double counting   =     61032.48360258   -60423.55447284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.51993705
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68806711 eV

  energy without entropy =    -1020.68806711  energy(sigma->0) =    -1020.68806711
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2962
    SETDIJ:  cpu time      3.7027: real time      3.7040
     EDDAV:  cpu time     26.9281: real time     26.9459
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.9900: real time     31.0248

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1423337E-04  (-0.2556918E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4247013 magnetization      -0.0991319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.88975628
  -exchange      EXHF   =      2069.09717435
  -V(xc)+E(xc)   XCENC  =      1528.14352645
  PAW double counting   =     61032.51798065   -60423.59110387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.51057732
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68808134 eV

  energy without entropy =    -1020.68808134  energy(sigma->0) =    -1020.68808134
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2956
    SETDIJ:  cpu time      3.6987: real time      3.7001
     EDDAV:  cpu time     27.1040: real time     27.1228
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1764: real time     31.1978

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2181808E-04  (-0.1631884E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4245744 magnetization      -0.0992622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.89766683
  -exchange      EXHF   =      2069.09476521
  -V(xc)+E(xc)   XCENC  =      1528.14305611
  PAW double counting   =     61032.55391024   -60423.62971376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.49712879
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68810316 eV

  energy without entropy =    -1020.68810316  energy(sigma->0) =    -1020.68810316
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2958
    SETDIJ:  cpu time      3.7011: real time      3.7031
     EDDAV:  cpu time     27.2010: real time     27.2196
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2608: real time     31.2972

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.1412507E-04  (-0.1257232E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4249256 magnetization      -0.0991880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.90471068
  -exchange      EXHF   =      2069.09289589
  -V(xc)+E(xc)   XCENC  =      1528.14282667
  PAW double counting   =     61032.57389932   -60423.65085408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.48684908
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68811729 eV

  energy without entropy =    -1020.68811729  energy(sigma->0) =    -1020.68811729
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2948
    SETDIJ:  cpu time      3.7035: real time      3.7053
     EDDAV:  cpu time     26.7396: real time     26.7585
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8036: real time     30.8398

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1609234E-04  (-0.9245085E-05)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4246706 magnetization      -0.0987685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.91166589
  -exchange      EXHF   =      2069.09543512
  -V(xc)+E(xc)   XCENC  =      1528.14355975
  PAW double counting   =     61032.58689839   -60423.66371397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.48332145
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68813338 eV

  energy without entropy =    -1020.68813338  energy(sigma->0) =    -1020.68813338
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2963
    SETDIJ:  cpu time      3.7027: real time      3.7046
     EDDAV:  cpu time     26.7819: real time     26.7987
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     30.7645: real time     30.8008

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1307908E-04  (-0.1372788E-04)
 number of electron     762.0000000 magnetization      -0.0000000
 augmentation part      -16.4246706 magnetization      -0.0987685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55098.56828332
  -Hartree energ DENC   =    -10726.91871340
  -exchange      EXHF   =      2069.09787576
  -V(xc)+E(xc)   XCENC  =      1528.14429289
  PAW double counting   =     61032.60817931   -60423.68599615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.47845954
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68814646 eV

  energy without entropy =    -1020.68814646  energy(sigma->0) =    -1020.68814646
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6672       2 -73.7078       3 -73.6933       4 -73.7054       5 -73.6900
       6 -73.6601       7 -73.6386       8 -73.6795       9 -73.4350      10 -73.5982
      11 -73.7098      12 -73.6627      13 -73.6645      14 -73.5993      15 -73.5828
      16 -73.6725      17 -69.8045      18 -73.6211      19 -73.7119      20 -73.2654
      21 -71.4597      22 -73.6230      23 -73.7153      24 -73.6577      25 -73.6376
      26 -73.6168      27 -73.6630      28 -73.6188      29 -73.7122      30 -73.6256
      31 -73.6402      32 -73.6488      33 -61.2069      34 -61.0802      35 -61.3134
      36 -61.1759      37 -61.3957      38 -61.3539      39 -61.1100      40 -61.2571
      41 -61.2971      42 -61.4025      43 -61.2026      44 -61.1353      45 -61.2784
      46 -61.2773      47 -61.1756      48 -61.2000      49 -61.2586      50 -61.2633
      51 -61.2774      52 -61.2857      53 -61.3356      54 -61.3495      55 -61.1841
      56 -61.2351      57 -61.2861      58 -61.3588      59 -61.1862      60 -61.1021
      61 -61.2462      62 -61.2781      63 -61.3210      64 -61.5187      65 -61.2735
      66 -61.2390      67 -61.2922      68 -61.1954      69 -61.2407      70 -61.3204
      71 -61.2778      72 -61.1634      73 -61.1978      74 -61.2487      75 -61.2606
      76 -61.3256      77 -61.1664      78 -61.2288      79 -61.1889      80 -61.0004
      81 -61.2197      82 -61.4724      83 -61.0838      84 -61.2833      85 -61.2419
      86 -61.2534      87 -61.2243      88 -61.2544      89 -61.2607      90 -61.2930
      91 -61.2897      92 -61.2565      93 -61.2320      94 -61.2630      95 -61.3229



 E-fermi :   7.9017     XC(G=0):  -9.3696     alpha+bet :-16.8580

 Fermi energy:         7.9669569157

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5287      1.00000
      2     -30.3904      1.00000
      3     -30.3885      1.00000
      4     -30.3812      1.00000
      5     -30.3706      1.00000
      6     -30.3573      1.00000
      7     -30.3461      1.00000
      8     -30.3249      1.00000
      9     -30.3148      1.00000
     10     -30.3134      1.00000
     11     -30.3063      1.00000
     12     -30.2949      1.00000
     13     -30.2860      1.00000
     14     -30.2819      1.00000
     15     -30.2749      1.00000
     16     -30.2707      1.00000
     17     -30.2691      1.00000
     18     -30.2650      1.00000
     19     -30.2557      1.00000
     20     -30.2458      1.00000
     21     -30.2363      1.00000
     22     -30.2297      1.00000
     23     -30.2199      1.00000
     24     -30.2096      1.00000
     25     -30.1990      1.00000
     26     -30.1919      1.00000
     27     -30.1849      1.00000
     28     -30.1724      1.00000
     29     -30.1626      1.00000
     30     -30.1449      1.00000
     31     -29.1563      1.00000
     32     -27.9180      1.00000
     33     -16.0958      1.00000
     34     -16.0535      1.00000
     35     -16.0500      1.00000
     36     -15.7666      1.00000
     37     -15.7089      1.00000
     38     -15.6916      1.00000
     39     -15.6892      1.00000
     40     -15.4097      1.00000
     41     -15.3290      1.00000
     42     -15.3155      1.00000
     43     -15.2954      1.00000
     44     -15.2802      1.00000
     45     -15.2664      1.00000
     46     -15.2512      1.00000
     47     -15.2366      1.00000
     48     -15.2244      1.00000
     49     -15.2173      1.00000
     50     -15.2036      1.00000
     51     -15.1899      1.00000
     52     -15.1809      1.00000
     53     -15.1735      1.00000
     54     -15.1618      1.00000
     55     -15.1528      1.00000
     56     -15.1353      1.00000
     57     -15.1273      1.00000
     58     -15.1106      1.00000
     59     -15.1085      1.00000
     60     -15.0980      1.00000
     61     -15.0819      1.00000
     62     -15.0774      1.00000
     63     -15.0592      1.00000
     64     -15.0273      1.00000
     65     -15.0044      1.00000
     66     -14.9241      1.00000
     67     -14.9099      1.00000
     68     -14.8835      1.00000
     69     -14.6042      1.00000
     70     -14.4403      1.00000
     71     -14.4232      1.00000
     72     -14.3885      1.00000
     73     -14.3843      1.00000
     74     -14.3684      1.00000
     75     -14.3592      1.00000
     76     -14.3170      1.00000
     77     -14.2983      1.00000
     78     -14.2893      1.00000
     79     -14.2732      1.00000
     80     -14.2675      1.00000
     81     -13.8712      1.00000
     82     -13.2819      1.00000
     83     -13.2033      1.00000
     84     -13.1875      1.00000
     85     -13.1812      1.00000
     86     -13.1674      1.00000
     87     -13.1449      1.00000
     88     -13.1179      1.00000
     89     -12.9848      1.00000
     90     -12.8313      1.00000
     91     -12.8087      1.00000
     92     -12.7941      1.00000
     93     -12.7746      1.00000
     94     -12.7286      1.00000
     95     -12.4373      1.00000
     96     -12.0654      1.00000
     97     -12.0527      1.00000
     98     -12.0413      1.00000
     99     -12.0404      1.00000
    100     -12.0217      1.00000
    101     -12.0130      1.00000
    102     -11.9885      1.00000
    103     -11.9678      1.00000
    104     -11.9569      1.00000
    105     -11.9135      1.00000
    106     -11.8942      1.00000
    107     -11.8736      1.00000
    108     -11.7026      1.00000
    109     -11.6975      1.00000
    110     -11.6837      1.00000
    111     -11.6816      1.00000
    112     -11.6753      1.00000
    113     -11.6668      1.00000
    114     -11.6568      1.00000
    115     -11.6491      1.00000
    116     -11.6417      1.00000
    117     -11.6375      1.00000
    118     -11.6328      1.00000
    119     -11.6281      1.00000
    120     -11.6187      1.00000
    121     -11.6111      1.00000
    122     -11.6091      1.00000
    123     -11.6027      1.00000
    124     -11.5999      1.00000
    125     -11.5948      1.00000
    126     -11.5872      1.00000
    127     -11.5792      1.00000
    128     -11.5767      1.00000
    129     -11.5750      1.00000
    130     -11.5682      1.00000
    131     -11.5627      1.00000
    132     -11.5529      1.00000
    133     -11.5449      1.00000
    134     -11.4348      1.00000
    135     -11.4205      1.00000
    136     -11.3944      1.00000
    137     -11.3382      1.00000
    138     -11.2489      1.00000
    139     -11.1991      1.00000
    140     -10.9613      1.00000
    141     -10.8820      1.00000
    142     -10.8289      1.00000
    143     -10.4269      1.00000
    144     -10.0837      1.00000
    145     -10.0706      1.00000
    146     -10.0546      1.00000
    147     -10.0334      1.00000
    148     -10.0243      1.00000
    149     -10.0005      1.00000
    150      -9.9769      1.00000
    151      -9.9706      1.00000
    152      -9.9270      1.00000
    153      -9.9088      1.00000
    154      -9.8809      1.00000
    155      -9.7026      1.00000
    156      -9.5931      1.00000
    157      -9.5817      1.00000
    158      -9.5728      1.00000
    159      -9.5567      1.00000
    160      -9.5523      1.00000
    161      -9.5346      1.00000
    162      -9.5125      1.00000
    163      -9.5066      1.00000
    164      -9.4872      1.00000
    165      -9.4289      1.00000
    166      -9.4035      1.00000
    167      -9.3745      1.00000
    168      -9.3583      1.00000
    169      -9.3492      1.00000
    170      -9.3271      1.00000
    171      -9.2968      1.00000
    172      -9.2907      1.00000
    173      -9.2776      1.00000
    174      -9.2468      1.00000
    175      -9.2393      1.00000
    176      -9.2328      1.00000
    177      -9.2031      1.00000
    178      -9.1792      1.00000
    179      -9.1135      1.00000
    180      -9.0775      1.00000
    181      -9.0508      1.00000
    182      -8.8986      1.00000
    183      -8.8835      1.00000
    184      -8.8195      1.00000
    185      -8.6207      1.00000
    186      -8.4636      1.00000
    187      -8.4290      1.00000
    188      -8.4175      1.00000
    189      -7.7986      1.00000
    190      -7.6921      1.00000
    191      -7.6738      1.00000
    192       0.2617      1.00000
    193       0.2647      1.00000
    194       0.2660      1.00000
    195       0.2699      1.00000
    196       0.2786      1.00000
    197       0.2808      1.00000
    198       1.1718      1.00000
    199       1.1842      1.00000
    200       1.2075      1.00000
    201       1.2171      1.00000
    202       1.2244      1.00000
    203       1.2368      1.00000
    204       1.2436      1.00000
    205       1.2540      1.00000
    206       1.2667      1.00000
    207       1.2815      1.00000
    208       1.2920      1.00000
    209       1.2962      1.00000
    210       1.3280      1.00000
    211       1.3296      1.00000
    212       1.3510      1.00000
    213       1.3536      1.00000
    214       1.3562      1.00000
    215       1.3579      1.00000
    216       1.3664      1.00000
    217       1.3742      1.00000
    218       1.3823      1.00000
    219       1.3942      1.00000
    220       1.4237      1.00000
    221       1.4441      1.00000
    222       1.4518      1.00000
    223       1.4623      1.00000
    224       1.5770      1.00000
    225       1.5918      1.00000
    226       1.6070      1.00000
    227       1.6263      1.00000
    228       1.6367      1.00000
    229       1.6418      1.00000
    230       1.6486      1.00000
    231       1.6600      1.00000
    232       1.6652      1.00000
    233       1.6727      1.00000
    234       1.6794      1.00000
    235       1.6811      1.00000
    236       1.6915      1.00000
    237       1.7005      1.00000
    238       1.7057      1.00000
    239       1.7157      1.00000
    240       1.7256      1.00000
    241       1.7349      1.00000
    242       1.7431      1.00000
    243       1.7637      1.00000
    244       1.7752      1.00000
    245       1.7913      1.00000
    246       1.8056      1.00000
    247       1.8252      1.00000
    248       1.9033      1.00000
    249       1.9111      1.00000
    250       1.9223      1.00000
    251       1.9670      1.00000
    252       1.9882      1.00000
    253       2.0000      1.00000
    254       2.0033      1.00000
    255       2.0080      1.00000
    256       2.0295      1.00000
    257       2.0794      1.00000
    258       2.1184      1.00000
    259       2.1337      1.00000
    260       2.1414      1.00000
    261       2.1649      1.00000
    262       2.1835      1.00000
    263       2.2394      1.00000
    264       2.2421      1.00000
    265       2.2516      1.00000
    266       2.4920      1.00000
    267       2.4960      1.00000
    268       2.5090      1.00000
    269       2.5165      1.00000
    270       2.5232      1.00000
    271       2.5333      1.00000
    272       2.5468      1.00000
    273       2.5481      1.00000
    274       2.5674      1.00000
    275       2.6721      1.00000
    276       2.7077      1.00000
    277       2.7231      1.00000
    278       2.8845      1.00000
    279       2.9652      1.00000
    280       2.9760      1.00000
    281       2.9875      1.00000
    282       2.9999      1.00000
    283       3.0100      1.00000
    284       3.0215      1.00000
    285       3.0432      1.00000
    286       3.0541      1.00000
    287       3.0919      1.00000
    288       3.1144      1.00000
    289       3.1184      1.00000
    290       3.1391      1.00000
    291       3.1565      1.00000
    292       3.1790      1.00000
    293       3.1947      1.00000
    294       3.2048      1.00000
    295       3.2105      1.00000
    296       3.2138      1.00000
    297       3.2320      1.00000
    298       3.2449      1.00000
    299       3.2587      1.00000
    300       3.2812      1.00000
    301       3.2901      1.00000
    302       3.2965      1.00000
    303       3.3046      1.00000
    304       3.3179      1.00000
    305       3.3287      1.00000
    306       3.3428      1.00000
    307       3.3573      1.00000
    308       3.3654      1.00000
    309       3.3739      1.00000
    310       3.3765      1.00000
    311       3.3874      1.00000
    312       3.4048      1.00000
    313       3.4199      1.00000
    314       3.4536      1.00000
    315       3.4657      1.00000
    316       3.4705      1.00000
    317       3.4812      1.00000
    318       3.5184      1.00000
    319       3.5247      1.00000
    320       3.5398      1.00000
    321       3.5499      1.00000
    322       3.5743      1.00000
    323       3.5822      1.00000
    324       3.6048      1.00000
    325       3.6117      1.00000
    326       3.6262      1.00000
    327       3.6549      1.00000
    328       3.7174      1.00000
    329       3.7254      1.00000
    330       3.7403      1.00000
    331       3.7503      1.00000
    332       3.7785      1.00000
    333       3.7983      1.00000
    334       3.8222      1.00000
    335       3.8410      1.00000
    336       3.8503      1.00000
    337       3.8554      1.00000
    338       3.8612      1.00000
    339       3.8660      1.00000
    340       3.8801      1.00000
    341       3.8827      1.00000
    342       3.8951      1.00000
    343       3.9089      1.00000
    344       3.9108      1.00000
    345       3.9218      1.00000
    346       3.9259      1.00000
    347       3.9405      1.00000
    348       3.9454      1.00000
    349       3.9616      1.00000
    350       3.9860      1.00000
    351       4.0113      1.00000
    352       4.0181      1.00000
    353       4.0345      1.00000
    354       4.0938      1.00000
    355       4.0946      1.00000
    356       4.1069      1.00000
    357       4.3086      1.00000
    358       4.3496      1.00000
    359       4.3887      1.00000
    360       4.3969      1.00000
    361       4.4068      1.00000
    362       4.4214      1.00000
    363       4.4358      1.00000
    364       4.4513      1.00000
    365       4.4560      1.00000
    366       4.4677      1.00000
    367       4.4861      1.00000
    368       4.4958      1.00000
    369       4.6288      1.00000
    370       4.6346      1.00000
    371       4.6514      1.00000
    372       4.7150      1.00000
    373       4.7245      1.00000
    374       4.7319      1.00000
    375       4.7442      1.00000
    376       4.7523      1.00000
    377       4.7609      1.00000
    378       4.7749      1.00000
    379       4.7869      1.00000
    380       4.7882      1.00000
    381       7.7288      1.00000
    382       8.4060      0.00000
    383       8.4523      0.00000
    384       8.4852      0.00000
    385       8.4983      0.00000
    386       8.5278      0.00000
    387       8.5607      0.00000
    388       8.5675      0.00000
    389       8.5747      0.00000
    390       8.5774      0.00000
    391       8.5790      0.00000
    392       8.5890      0.00000
    393       8.6220      0.00000
    394       8.6341      0.00000
    395       8.6387      0.00000
    396       8.6511      0.00000
    397       8.6530      0.00000
    398       8.6561      0.00000
    399       8.6588      0.00000
    400       8.6626      0.00000
    401       8.6665      0.00000
    402       8.6713      0.00000
    403       8.6729      0.00000
    404       8.6814      0.00000
    405       8.6818      0.00000
    406       8.6852      0.00000
    407       8.6951      0.00000
    408       8.6957      0.00000
    409       8.7086      0.00000
    410       8.7170      0.00000
    411       8.7210      0.00000
    412       8.7328      0.00000
    413       8.7460      0.00000
    414       8.7550      0.00000
    415       8.7678      0.00000
    416       8.7702      0.00000
    417       8.7741      0.00000
    418       8.7768      0.00000
    419       8.7783      0.00000
    420       8.7821      0.00000
    421       8.7832      0.00000
    422       8.7887      0.00000
    423       8.7934      0.00000
    424       8.7947      0.00000
    425       8.7980      0.00000
    426       8.7998      0.00000
    427       8.8018      0.00000
    428       8.8037      0.00000
    429       8.8048      0.00000
    430       8.8066      0.00000
    431       8.8149      0.00000
    432       8.8155      0.00000
    433       8.8205      0.00000
    434       8.8227      0.00000
    435       8.8276      0.00000
    436       8.8307      0.00000
    437       8.8336      0.00000
    438       8.8368      0.00000
    439       8.8506      0.00000
    440       8.8636      0.00000
    441       8.8755      0.00000
    442       8.8784      0.00000
    443       8.8874      0.00000
    444       8.8896      0.00000
    445       8.8916      0.00000
    446       8.8956      0.00000
    447       8.9031      0.00000
    448       8.9060      0.00000
    449       8.9083      0.00000
    450       8.9129      0.00000
    451       8.9217      0.00000
    452       8.9332      0.00000
    453       8.9455      0.00000
    454       8.9473      0.00000
    455       8.9554      0.00000
    456       8.9589      0.00000
    457       8.9637      0.00000
    458       8.9671      0.00000
    459       8.9703      0.00000
    460       8.9721      0.00000
    461       8.9795      0.00000
    462       8.9844      0.00000
    463       8.9876      0.00000
    464       8.9920      0.00000
 Fermi energy:         7.9017152725

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5263      1.00000
      2     -30.3895      1.00000
      3     -30.3851      1.00000
      4     -30.3802      1.00000
      5     -30.3695      1.00000
      6     -30.3551      1.00000
      7     -30.3445      1.00000
      8     -30.3242      1.00000
      9     -30.3144      1.00000
     10     -30.3128      1.00000
     11     -30.3058      1.00000
     12     -30.2947      1.00000
     13     -30.2852      1.00000
     14     -30.2793      1.00000
     15     -30.2740      1.00000
     16     -30.2690      1.00000
     17     -30.2678      1.00000
     18     -30.2587      1.00000
     19     -30.2500      1.00000
     20     -30.2449      1.00000
     21     -30.2299      1.00000
     22     -30.2293      1.00000
     23     -30.2160      1.00000
     24     -30.2067      1.00000
     25     -30.1951      1.00000
     26     -30.1865      1.00000
     27     -30.1738      1.00000
     28     -30.1662      1.00000
     29     -30.1636      1.00000
     30     -30.0693      1.00000
     31     -28.8734      1.00000
     32     -28.3472      1.00000
     33     -16.0945      1.00000
     34     -16.0532      1.00000
     35     -16.0500      1.00000
     36     -15.7656      1.00000
     37     -15.7079      1.00000
     38     -15.6914      1.00000
     39     -15.6888      1.00000
     40     -15.4050      1.00000
     41     -15.3277      1.00000
     42     -15.3150      1.00000
     43     -15.2946      1.00000
     44     -15.2794      1.00000
     45     -15.2634      1.00000
     46     -15.2496      1.00000
     47     -15.2363      1.00000
     48     -15.2243      1.00000
     49     -15.2173      1.00000
     50     -15.2031      1.00000
     51     -15.1897      1.00000
     52     -15.1809      1.00000
     53     -15.1728      1.00000
     54     -15.1616      1.00000
     55     -15.1528      1.00000
     56     -15.1350      1.00000
     57     -15.1267      1.00000
     58     -15.1107      1.00000
     59     -15.1088      1.00000
     60     -15.0955      1.00000
     61     -15.0797      1.00000
     62     -15.0777      1.00000
     63     -15.0589      1.00000
     64     -15.0280      1.00000
     65     -15.0022      1.00000
     66     -14.9254      1.00000
     67     -14.9111      1.00000
     68     -14.8853      1.00000
     69     -14.6000      1.00000
     70     -14.4387      1.00000
     71     -14.4218      1.00000
     72     -14.3878      1.00000
     73     -14.3826      1.00000
     74     -14.3670      1.00000
     75     -14.3581      1.00000
     76     -14.3162      1.00000
     77     -14.2945      1.00000
     78     -14.2875      1.00000
     79     -14.2800      1.00000
     80     -14.2735      1.00000
     81     -13.8639      1.00000
     82     -13.2836      1.00000
     83     -13.2054      1.00000
     84     -13.1890      1.00000
     85     -13.1833      1.00000
     86     -13.1684      1.00000
     87     -13.1469      1.00000
     88     -13.1186      1.00000
     89     -12.9853      1.00000
     90     -12.8345      1.00000
     91     -12.8093      1.00000
     92     -12.7968      1.00000
     93     -12.7755      1.00000
     94     -12.7278      1.00000
     95     -12.4377      1.00000
     96     -12.0649      1.00000
     97     -12.0505      1.00000
     98     -12.0398      1.00000
     99     -12.0391      1.00000
    100     -12.0184      1.00000
    101     -12.0095      1.00000
    102     -11.9860      1.00000
    103     -11.9591      1.00000
    104     -11.9499      1.00000
    105     -11.9091      1.00000
    106     -11.8916      1.00000
    107     -11.8729      1.00000
    108     -11.7011      1.00000
    109     -11.6954      1.00000
    110     -11.6820      1.00000
    111     -11.6770      1.00000
    112     -11.6716      1.00000
    113     -11.6628      1.00000
    114     -11.6537      1.00000
    115     -11.6459      1.00000
    116     -11.6404      1.00000
    117     -11.6361      1.00000
    118     -11.6307      1.00000
    119     -11.6214      1.00000
    120     -11.6167      1.00000
    121     -11.6065      1.00000
    122     -11.6034      1.00000
    123     -11.6002      1.00000
    124     -11.5986      1.00000
    125     -11.5913      1.00000
    126     -11.5867      1.00000
    127     -11.5774      1.00000
    128     -11.5749      1.00000
    129     -11.5721      1.00000
    130     -11.5592      1.00000
    131     -11.5578      1.00000
    132     -11.5499      1.00000
    133     -11.5417      1.00000
    134     -11.4122      1.00000
    135     -11.3870      1.00000
    136     -11.3824      1.00000
    137     -11.3394      1.00000
    138     -11.2080      1.00000
    139     -11.1445      1.00000
    140     -11.0072      1.00000
    141     -10.9350      1.00000
    142     -10.8386      1.00000
    143     -10.4560      1.00000
    144     -10.0816      1.00000
    145     -10.0667      1.00000
    146     -10.0522      1.00000
    147     -10.0271      1.00000
    148     -10.0198      1.00000
    149      -9.9915      1.00000
    150      -9.9682      1.00000
    151      -9.9647      1.00000
    152      -9.9348      1.00000
    153      -9.9279      1.00000
    154      -9.8759      1.00000
    155      -9.7229      1.00000
    156      -9.5902      1.00000
    157      -9.5801      1.00000
    158      -9.5744      1.00000
    159      -9.5526      1.00000
    160      -9.5512      1.00000
    161      -9.5339      1.00000
    162      -9.5143      1.00000
    163      -9.5061      1.00000
    164      -9.4872      1.00000
    165      -9.4286      1.00000
    166      -9.4091      1.00000
    167      -9.3772      1.00000
    168      -9.3609      1.00000
    169      -9.3498      1.00000
    170      -9.3262      1.00000
    171      -9.2931      1.00000
    172      -9.2893      1.00000
    173      -9.2728      1.00000
    174      -9.2434      1.00000
    175      -9.2313      1.00000
    176      -9.2276      1.00000
    177      -9.2019      1.00000
    178      -9.1783      1.00000
    179      -9.0847      1.00000
    180      -9.0529      1.00000
    181      -9.0339      1.00000
    182      -8.9695      1.00000
    183      -8.9462      1.00000
    184      -8.8721      1.00000
    185      -8.6346      1.00000
    186      -8.4794      1.00000
    187      -8.4521      1.00000
    188      -8.4474      1.00000
    189      -7.7991      1.00000
    190      -7.7009      1.00000
    191      -7.6902      1.00000
    192       0.2601      1.00000
    193       0.2642      1.00000
    194       0.2661      1.00000
    195       0.2695      1.00000
    196       0.2778      1.00000
    197       0.2798      1.00000
    198       1.1701      1.00000
    199       1.1830      1.00000
    200       1.2059      1.00000
    201       1.2151      1.00000
    202       1.2241      1.00000
    203       1.2354      1.00000
    204       1.2432      1.00000
    205       1.2530      1.00000
    206       1.2658      1.00000
    207       1.2801      1.00000
    208       1.2911      1.00000
    209       1.2954      1.00000
    210       1.3272      1.00000
    211       1.3285      1.00000
    212       1.3495      1.00000
    213       1.3529      1.00000
    214       1.3559      1.00000
    215       1.3577      1.00000
    216       1.3657      1.00000
    217       1.3740      1.00000
    218       1.3810      1.00000
    219       1.3942      1.00000
    220       1.4213      1.00000
    221       1.4440      1.00000
    222       1.4512      1.00000
    223       1.4617      1.00000
    224       1.5766      1.00000
    225       1.5916      1.00000
    226       1.6100      1.00000
    227       1.6256      1.00000
    228       1.6361      1.00000
    229       1.6411      1.00000
    230       1.6479      1.00000
    231       1.6595      1.00000
    232       1.6637      1.00000
    233       1.6714      1.00000
    234       1.6780      1.00000
    235       1.6805      1.00000
    236       1.6913      1.00000
    237       1.7002      1.00000
    238       1.7051      1.00000
    239       1.7149      1.00000
    240       1.7248      1.00000
    241       1.7347      1.00000
    242       1.7423      1.00000
    243       1.7632      1.00000
    244       1.7738      1.00000
    245       1.7909      1.00000
    246       1.8077      1.00000
    247       1.8254      1.00000
    248       1.9039      1.00000
    249       1.9099      1.00000
    250       1.9215      1.00000
    251       1.9657      1.00000
    252       1.9873      1.00000
    253       1.9996      1.00000
    254       2.0016      1.00000
    255       2.0067      1.00000
    256       2.0290      1.00000
    257       2.0750      1.00000
    258       2.1172      1.00000
    259       2.1331      1.00000
    260       2.1429      1.00000
    261       2.1639      1.00000
    262       2.1828      1.00000
    263       2.2372      1.00000
    264       2.2396      1.00000
    265       2.2502      1.00000
    266       2.4928      1.00000
    267       2.4978      1.00000
    268       2.5077      1.00000
    269       2.5163      1.00000
    270       2.5226      1.00000
    271       2.5328      1.00000
    272       2.5461      1.00000
    273       2.5477      1.00000
    274       2.5666      1.00000
    275       2.6717      1.00000
    276       2.7072      1.00000
    277       2.7220      1.00000
    278       2.8890      1.00000
    279       2.9641      1.00000
    280       2.9751      1.00000
    281       2.9864      1.00000
    282       2.9990      1.00000
    283       3.0092      1.00000
    284       3.0210      1.00000
    285       3.0425      1.00000
    286       3.0539      1.00000
    287       3.0944      1.00000
    288       3.1129      1.00000
    289       3.1198      1.00000
    290       3.1376      1.00000
    291       3.1567      1.00000
    292       3.1771      1.00000
    293       3.1914      1.00000
    294       3.2035      1.00000
    295       3.2079      1.00000
    296       3.2136      1.00000
    297       3.2309      1.00000
    298       3.2448      1.00000
    299       3.2588      1.00000
    300       3.2794      1.00000
    301       3.2930      1.00000
    302       3.2973      1.00000
    303       3.3037      1.00000
    304       3.3180      1.00000
    305       3.3280      1.00000
    306       3.3409      1.00000
    307       3.3558      1.00000
    308       3.3642      1.00000
    309       3.3735      1.00000
    310       3.3752      1.00000
    311       3.3863      1.00000
    312       3.4043      1.00000
    313       3.4184      1.00000
    314       3.4528      1.00000
    315       3.4648      1.00000
    316       3.4699      1.00000
    317       3.4802      1.00000
    318       3.5169      1.00000
    319       3.5220      1.00000
    320       3.5370      1.00000
    321       3.5479      1.00000
    322       3.5703      1.00000
    323       3.5811      1.00000
    324       3.6031      1.00000
    325       3.6085      1.00000
    326       3.6240      1.00000
    327       3.6524      1.00000
    328       3.7178      1.00000
    329       3.7236      1.00000
    330       3.7386      1.00000
    331       3.7506      1.00000
    332       3.7771      1.00000
    333       3.7975      1.00000
    334       3.8239      1.00000
    335       3.8400      1.00000
    336       3.8481      1.00000
    337       3.8591      1.00000
    338       3.8618      1.00000
    339       3.8642      1.00000
    340       3.8784      1.00000
    341       3.8816      1.00000
    342       3.8944      1.00000
    343       3.9079      1.00000
    344       3.9096      1.00000
    345       3.9216      1.00000
    346       3.9260      1.00000
    347       3.9400      1.00000
    348       3.9454      1.00000
    349       3.9608      1.00000
    350       3.9858      1.00000
    351       4.0111      1.00000
    352       4.0194      1.00000
    353       4.0325      1.00000
    354       4.0934      1.00000
    355       4.0946      1.00000
    356       4.1054      1.00000
    357       4.3092      1.00000
    358       4.3494      1.00000
    359       4.3854      1.00000
    360       4.3954      1.00000
    361       4.4057      1.00000
    362       4.4193      1.00000
    363       4.4342      1.00000
    364       4.4508      1.00000
    365       4.4560      1.00000
    366       4.4637      1.00000
    367       4.4831      1.00000
    368       4.4940      1.00000
    369       4.6305      1.00000
    370       4.6349      1.00000
    371       4.6498      1.00000
    372       4.7133      1.00000
    373       4.7218      1.00000
    374       4.7317      1.00000
    375       4.7431      1.00000
    376       4.7524      1.00000
    377       4.7598      1.00000
    378       4.7696      1.00000
    379       4.7839      1.00000
    380       4.7902      1.00000
    381       7.6618      1.00000
    382       8.4770      0.00000
    383       8.4786      0.00000
    384       8.4888      0.00000
    385       8.4998      0.00000
    386       8.5662      0.00000
    387       8.5710      0.00000
    388       8.5731      0.00000
    389       8.5776      0.00000
    390       8.5828      0.00000
    391       8.5880      0.00000
    392       8.6295      0.00000
    393       8.6378      0.00000
    394       8.6505      0.00000
    395       8.6525      0.00000
    396       8.6569      0.00000
    397       8.6587      0.00000
    398       8.6605      0.00000
    399       8.6617      0.00000
    400       8.6705      0.00000
    401       8.6713      0.00000
    402       8.6730      0.00000
    403       8.6830      0.00000
    404       8.6842      0.00000
    405       8.6910      0.00000
    406       8.7025      0.00000
    407       8.7071      0.00000
    408       8.7142      0.00000
    409       8.7200      0.00000
    410       8.7329      0.00000
    411       8.7446      0.00000
    412       8.7494      0.00000
    413       8.7683      0.00000
    414       8.7710      0.00000
    415       8.7738      0.00000
    416       8.7778      0.00000
    417       8.7787      0.00000
    418       8.7823      0.00000
    419       8.7856      0.00000
    420       8.7925      0.00000
    421       8.7949      0.00000
    422       8.7981      0.00000
    423       8.8016      0.00000
    424       8.8038      0.00000
    425       8.8047      0.00000
    426       8.8072      0.00000
    427       8.8084      0.00000
    428       8.8104      0.00000
    429       8.8178      0.00000
    430       8.8181      0.00000
    431       8.8218      0.00000
    432       8.8259      0.00000
    433       8.8266      0.00000
    434       8.8311      0.00000
    435       8.8339      0.00000
    436       8.8382      0.00000
    437       8.8499      0.00000
    438       8.8554      0.00000
    439       8.8785      0.00000
    440       8.8816      0.00000
    441       8.8858      0.00000
    442       8.8892      0.00000
    443       8.8908      0.00000
    444       8.8989      0.00000
    445       8.9051      0.00000
    446       8.9096      0.00000
    447       8.9117      0.00000
    448       8.9143      0.00000
    449       8.9212      0.00000
    450       8.9267      0.00000
    451       8.9359      0.00000
    452       8.9479      0.00000
    453       8.9510      0.00000
    454       8.9566      0.00000
    455       8.9600      0.00000
    456       8.9646      0.00000
    457       8.9677      0.00000
    458       8.9713      0.00000
    459       8.9724      0.00000
    460       8.9798      0.00000
    461       8.9827      0.00000
    462       8.9842      0.00000
    463       8.9897      0.00000
    464       8.9906      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.757 -16.334   0.006   0.003   0.010  -0.004  -0.001  -0.007
-16.334   8.078  -0.003  -0.001  -0.005   0.002   0.001   0.004
  0.006  -0.003  10.595   0.003  -0.002  -5.315  -0.003   0.002
  0.003  -0.001   0.003  10.595   0.003  -0.003  -5.315  -0.002
  0.010  -0.005  -0.002   0.003  10.595   0.002  -0.002  -5.315
 -0.004   0.002  -5.315  -0.003   0.002  14.042   0.002  -0.002
 -0.001   0.001  -0.003  -5.315  -0.002   0.002  14.042   0.002
 -0.007   0.004   0.002  -0.002  -5.315  -0.002   0.002  14.042
 -0.001   0.000   0.003   0.000   0.002  -0.001  -0.000  -0.001
  0.002  -0.001   0.001   0.002   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.001  -0.000   0.001
  0.002  -0.001   0.000   0.003   0.001  -0.000  -0.001  -0.000
  0.000   0.000  -0.002  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.003   0.003   0.000   0.002
 -0.004   0.002  -0.002  -0.003  -0.000   0.001   0.002   0.000
 -0.000   0.000   0.002  -0.002   0.003  -0.001   0.001  -0.002
 -0.003   0.001  -0.000  -0.006  -0.002   0.000   0.003   0.001
 -0.000  -0.000   0.003   0.000  -0.005  -0.002   0.000   0.003
  0.001  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000  -0.000  -0.002   0.009   0.000   0.002  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.000   0.001
 -0.001   0.000  -0.000  -0.000  -0.011   0.000   0.000   0.003
  0.001  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.001
 -0.001   0.000  -0.000  -0.000  -0.011   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.757 -16.333   0.006   0.003   0.010  -0.004  -0.001  -0.007
-16.333   8.078  -0.003  -0.001  -0.005   0.002   0.001   0.004
  0.006  -0.003  10.595   0.003  -0.002  -5.315  -0.003   0.002
  0.003  -0.001   0.003  10.595   0.003  -0.003  -5.315  -0.002
  0.010  -0.005  -0.002   0.003  10.595   0.002  -0.002  -5.315
 -0.004   0.002  -5.315  -0.003   0.002  14.042   0.002  -0.002
 -0.001   0.001  -0.003  -5.315  -0.002   0.002  14.042   0.002
 -0.007   0.004   0.002  -0.002  -5.315  -0.002   0.002  14.042
 -0.001   0.000   0.003   0.000   0.002  -0.001  -0.000  -0.001
  0.002  -0.001   0.001   0.002   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.001  -0.000   0.001
  0.002  -0.001   0.000   0.003   0.001  -0.000  -0.001  -0.000
  0.000   0.000  -0.002  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.003   0.003   0.000   0.002
 -0.004   0.002  -0.002  -0.003  -0.000   0.001   0.002   0.000
 -0.000   0.000   0.002  -0.002   0.003  -0.001   0.001  -0.002
 -0.003   0.001  -0.000  -0.006  -0.002   0.000   0.003   0.001
 -0.000  -0.000   0.003   0.000  -0.005  -0.002   0.000   0.003
  0.001  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000  -0.000  -0.002   0.009   0.000   0.002  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.000   0.001
 -0.001   0.000  -0.000  -0.000  -0.011   0.000   0.000   0.003
  0.001  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
  0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000  -0.000  -0.002   0.008   0.000   0.002  -0.002
  0.000   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.001
 -0.001   0.000  -0.000  -0.000  -0.011   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.000
 -0.309   0.946   0.005   0.001   0.010  -0.001  -0.000  -0.003  -0.012   0.029  -0.001   0.025   0.002  -0.002   0.007  -0.000
  0.001   0.005   2.060   0.001  -0.000  -0.082  -0.001   0.000   0.006   0.001   0.001  -0.001   0.001   0.000  -0.000   0.000
  0.000   0.001   0.001   2.060   0.001  -0.001  -0.082  -0.001   0.000   0.005  -0.000   0.005  -0.001  -0.000   0.000  -0.000
  0.001   0.010  -0.000   0.001   2.060   0.000  -0.001  -0.083   0.003   0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.000
  0.000  -0.000  -0.001  -0.082  -0.001   0.001   0.018   0.001  -0.000  -0.002   0.000  -0.003   0.000   0.000  -0.000   0.000
  0.000  -0.003   0.000  -0.001  -0.083  -0.000   0.001   0.018  -0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.012   0.006   0.000   0.003  -0.003  -0.000  -0.002   0.769   0.030   0.001   0.033  -0.011   0.151   0.007   0.000
  0.000   0.029   0.001   0.005   0.000  -0.000  -0.002  -0.000   0.030   0.766   0.007  -0.011   0.004   0.007   0.150   0.001
  0.000  -0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.007   0.265  -0.008  -0.000   0.000   0.001   0.047
 -0.000   0.025  -0.001   0.005   0.000   0.000  -0.003  -0.000   0.033  -0.011  -0.008   0.770  -0.001   0.008  -0.002  -0.002
 -0.000   0.002   0.001  -0.001   0.000  -0.001   0.000  -0.000  -0.011   0.004  -0.000  -0.001   0.267  -0.002   0.001  -0.000
 -0.000  -0.002   0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.151   0.007   0.000   0.008  -0.002   0.031   0.002   0.000
  0.001   0.007  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.007   0.150   0.001  -0.002   0.001   0.002   0.031   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.047  -0.002  -0.000   0.000   0.000   0.009
  0.000   0.006  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.008  -0.002  -0.002   0.151  -0.000   0.002  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.001  -0.000  -0.000   0.048  -0.000   0.000  -0.000
 -0.000   0.041   0.252   0.015  -0.020  -0.162  -0.013   0.011   0.038  -0.006  -0.005   0.024   0.018   0.007  -0.002  -0.001
  0.000  -0.001   0.023  -0.008   0.023  -0.027   0.006  -0.029   0.006   0.108   0.027   0.068   0.042  -0.000   0.023   0.005
 -0.003   0.031   0.187   0.007   0.002  -0.124  -0.014   0.001   0.027  -0.012   0.021   0.022   0.001   0.005  -0.003   0.003
  0.001  -0.009  -0.003  -0.314  -0.015   0.011   0.204   0.017   0.019  -0.018   0.005  -0.050   0.010   0.004  -0.002   0.001
  0.001   0.038   0.001  -0.008   0.187   0.002  -0.002  -0.125   0.025   0.022   0.029  -0.014   0.001   0.005   0.004   0.005
  0.002  -0.013   0.014   0.007  -0.005  -0.003  -0.002   0.000   0.037   0.022   0.001  -0.003   0.004   0.007   0.004   0.000
  0.001  -0.058  -0.002  -0.011  -0.241   0.003   0.011   0.160   0.002   0.035   0.012  -0.011   0.028   0.001   0.008   0.002
  0.000  -0.046  -0.318  -0.019   0.026   0.185   0.014  -0.013  -0.042   0.006   0.005  -0.027  -0.021  -0.008   0.002   0.001
 -0.000  -0.000  -0.030   0.011  -0.032   0.029  -0.008   0.033  -0.009  -0.118  -0.030  -0.076  -0.048   0.000  -0.025  -0.006
  0.003  -0.035  -0.237  -0.010  -0.001   0.141   0.016  -0.002  -0.031   0.013  -0.024  -0.024  -0.002  -0.006   0.003  -0.004
 -0.001   0.012   0.006   0.398   0.021  -0.012  -0.233  -0.019  -0.020   0.021  -0.006   0.056  -0.011  -0.004   0.003  -0.001
 -0.000  -0.044   0.000   0.009  -0.238  -0.002   0.002   0.142  -0.028  -0.024  -0.031   0.015  -0.001  -0.005  -0.005  -0.006
 -0.002   0.015  -0.016  -0.008   0.006   0.003   0.002  -0.000  -0.041  -0.024  -0.001   0.004  -0.006  -0.008  -0.005  -0.000
 -0.001   0.065   0.002   0.015   0.307  -0.003  -0.012  -0.183  -0.002  -0.038  -0.013   0.013  -0.031  -0.001  -0.008  -0.002
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -32.50     10.97
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.032   5.845   0.951   0.784   9.612
    3        2.032   5.846   0.947   0.783   9.609
    4        2.031   5.846   0.942   0.780   9.600
    5        2.031   5.845   0.939   0.779   9.593
    6        2.031   5.845   0.942   0.781   9.599
    7        2.032   5.846   0.946   0.782   9.607
    8        2.032   5.845   0.947   0.782   9.606
    9        2.040   5.836   0.991   0.821   9.687
   10        2.032   5.846   0.950   0.785   9.613
   11        2.030   5.844   0.932   0.777   9.584
   12        2.031   5.844   0.936   0.778   9.588
   13        2.031   5.846   0.939   0.779   9.595
   14        2.032   5.846   0.947   0.785   9.610
   15        2.032   5.846   0.949   0.788   9.615
   16        2.031   5.845   0.940   0.781   9.596
   17        2.073   5.809   0.718   1.184   9.784
   18        2.031   5.844   0.940   0.783   9.597
   19        2.032   5.846   0.944   0.781   9.603
   20        2.042   5.834   0.987   0.836   9.699
   21        2.056   5.831   0.883   0.998   9.767
   22        2.032   5.847   0.946   0.783   9.607
   23        2.032   5.846   0.946   0.782   9.606
   24        2.031   5.844   0.936   0.778   9.589
   25        2.032   5.847   0.947   0.783   9.608
   26        2.032   5.846   0.944   0.783   9.604
   27        2.031   5.845   0.937   0.779   9.591
   28        2.031   5.845   0.943   0.782   9.602
   29        2.032   5.846   0.946   0.784   9.608
   30        2.032   5.844   0.946   0.785   9.607
   31        2.032   5.846   0.947   0.785   9.609
   32        2.032   5.846   0.946   0.785   9.608
   33        1.576   3.501   0.000   0.000   5.077
   34        1.577   3.508   0.000   0.000   5.085
   35        1.578   3.512   0.000   0.000   5.089
   36        1.578   3.517   0.000   0.000   5.095
   37        1.578   3.514   0.000   0.000   5.093
   38        1.578   3.513   0.000   0.000   5.091
   39        1.577   3.513   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.507   0.000   0.000   5.084
   42        1.578   3.514   0.000   0.000   5.092
   43        1.577   3.506   0.000   0.000   5.083
   44        1.578   3.512   0.000   0.000   5.090
   45        1.577   3.503   0.000   0.000   5.080
   46        1.577   3.505   0.000   0.000   5.082
   47        1.578   3.512   0.000   0.000   5.090
   48        1.576   3.503   0.000   0.000   5.079
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.501   0.000   0.000   5.078
   51        1.577   3.509   0.000   0.000   5.086
   52        1.577   3.507   0.000   0.000   5.084
   53        1.577   3.508   0.000   0.000   5.085
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.506   0.000   0.000   5.082
   56        1.577   3.506   0.000   0.000   5.083
   57        1.577   3.508   0.000   0.000   5.085
   58        1.578   3.513   0.000   0.000   5.091
   59        1.575   3.502   0.000   0.000   5.077
   60        1.578   3.517   0.000   0.000   5.094
   61        1.577   3.505   0.000   0.000   5.082
   62        1.576   3.505   0.000   0.000   5.081
   63        1.578   3.510   0.000   0.000   5.088
   64        1.579   3.521   0.000   0.000   5.100
   65        1.578   3.508   0.000   0.000   5.086
   66        1.577   3.502   0.000   0.000   5.079
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.499   0.000   0.000   5.074
   69        1.577   3.510   0.000   0.000   5.087
   70        1.578   3.508   0.000   0.000   5.086
   71        1.574   3.490   0.000   0.000   5.064
   72        1.575   3.495   0.000   0.000   5.070
   73        1.577   3.506   0.000   0.000   5.083
   74        1.577   3.505   0.000   0.000   5.082
   75        1.577   3.506   0.000   0.000   5.083
   76        1.577   3.506   0.000   0.000   5.083
   77        1.576   3.512   0.000   0.000   5.088
   78        1.577   3.507   0.000   0.000   5.084
   79        1.576   3.505   0.000   0.000   5.080
   80        1.575   3.510   0.000   0.000   5.085
   81        1.577   3.503   0.000   0.000   5.080
   82        1.578   3.519   0.000   0.000   5.097
   83        1.575   3.495   0.000   0.000   5.071
   84        1.577   3.520   0.000   0.000   5.098
   85        1.577   3.505   0.000   0.000   5.081
   86        1.577   3.504   0.000   0.000   5.081
   87        1.577   3.504   0.000   0.000   5.081
   88        1.577   3.507   0.000   0.000   5.084
   89        1.577   3.508   0.000   0.000   5.085
   90        1.578   3.510   0.000   0.000   5.088
   91        1.577   3.507   0.000   0.000   5.084
   92        1.577   3.508   0.000   0.000   5.085
   93        1.577   3.508   0.000   0.000   5.085
   94        1.577   3.505   0.000   0.000   5.082
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.437 407.953  30.002  25.739 628.131



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000   0.000   0.000
    2        0.000  -0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.001   0.001
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000  -0.001  -0.001
    6        0.000   0.000   0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.001   0.001
    9        0.000  -0.000   0.010   0.098   0.109
   10        0.000  -0.000   0.000   0.001   0.001
   11       -0.000  -0.000   0.000   0.004   0.004
   12        0.000  -0.000   0.000   0.004   0.004
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.000  -0.007  -0.007
   15        0.000   0.000  -0.001  -0.007  -0.007
   16        0.000   0.000   0.000  -0.001  -0.001
   17        0.004   0.008  -0.015  -0.897  -0.900
   18        0.000   0.000  -0.000  -0.001  -0.001
   19       -0.000  -0.000   0.000   0.001   0.001
   20        0.000  -0.001   0.013   0.152   0.165
   21       -0.001  -0.004   0.027   0.554   0.576
   22       -0.000  -0.000   0.000   0.004   0.004
   23       -0.000  -0.000   0.000   0.001   0.001
   24        0.000  -0.000   0.000   0.004   0.004
   25       -0.000  -0.000   0.000   0.005   0.005
   26        0.000   0.000  -0.001  -0.008  -0.008
   27        0.000   0.000   0.000  -0.000  -0.000
   28        0.000   0.000   0.000  -0.000  -0.000
   29       -0.000  -0.000   0.000   0.001   0.001
   30        0.000  -0.000   0.000   0.002   0.003
   31       -0.000  -0.000   0.000   0.005   0.005
   32        0.000  -0.000  -0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.003
   35       -0.000  -0.002   0.000   0.000  -0.002
   36       -0.000  -0.003   0.000   0.000  -0.003
   37        0.000   0.000   0.000   0.000   0.000
   38       -0.000  -0.002   0.000   0.000  -0.002
   39       -0.000  -0.003   0.000   0.000  -0.003
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.003
   45        0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.002   0.000   0.000  -0.002
   47       -0.000  -0.003   0.000   0.000  -0.003
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000   0.000  -0.000
   54       -0.000  -0.001   0.000   0.000  -0.001
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.002   0.000   0.000  -0.002
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.003
   61        0.000  -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000   0.000  -0.000
   63       -0.000  -0.002   0.000   0.000  -0.002
   64       -0.000  -0.003   0.000   0.000  -0.003
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000  -0.000   0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000   0.001
   69        0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.006   0.000   0.000  -0.007
   72       -0.000  -0.008   0.000   0.000  -0.009
   73        0.000   0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.011
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000   0.001
   80        0.000  -0.001   0.000   0.000  -0.001
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.005   0.000   0.000  -0.005
   83       -0.001  -0.011   0.000   0.000  -0.012
   84       -0.001  -0.011   0.000   0.000  -0.011
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.003  -0.047   0.036  -0.083  -0.091

    CHARGE:  cpu time      0.0757: real time      0.0757
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.4866: real time     54.5179
    FORNL :  cpu time      0.6483: real time      0.6488
    STRESS:  cpu time      1.9668: real time      1.9686
    FORCOR:  cpu time      0.2723: real time      0.2726
    FORHAR:  cpu time      0.0240: real time      0.0240
    MIXING:  cpu time      0.0006: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18356.05085-18358.62453-18384.29572    31.06872    69.10074   -50.73101
  Hartree  3578.73548  3578.27695  3569.93466    11.18180    27.49175   -15.91781
  E(xc)   -2769.93858 -2769.94401 -2770.05560     0.06822     0.15704    -0.18314
  Local   -1458.10060 -1454.67242 -1421.97568   -43.27077   -96.25156    63.92650
  n-local   721.57236   721.56242   722.98164    -1.15390    -2.26718     2.72658
  augment  -575.91093  -576.06342  -575.44004     0.42568    -0.01814     1.41973
  Kinetic 15515.78445 15515.17739 15513.87239     3.79899     3.97318    -2.15160
  Fock     -978.67503  -978.49335  -978.06407    -1.10288    -1.80615    -0.83799
  -------------------------------------------------------------------------------------
  Total      37.58840    37.39113    37.12967     1.01586     0.37969    -1.74874
  in kB      48.73041    48.47467    48.13571     1.31698     0.49224    -2.26711
  external pressure =       48.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.335E+00 -.159E+02 -.108E+02   -.677E+00 0.156E+02 0.106E+02   0.304E+00 0.181E+00 0.651E-01   -.301E-02 0.845E-02 0.694E-02
   0.134E+02 -.101E+01 -.158E+02   -.134E+02 0.115E+01 0.154E+02   -.490E-01 -.170E+00 0.278E+00   -.139E-02 -.368E-02 0.706E-02
   0.168E+02 -.174E+02 -.143E+02   -.167E+02 0.171E+02 0.144E+02   -.220E+00 0.236E+00 0.136E+00   -.160E-02 0.854E-02 -.149E-02
   -.584E+00 -.362E+01 -.373E+01   0.706E+00 0.360E+01 0.403E+01   -.155E+00 -.402E-01 -.165E+00   0.306E-02 0.392E-02 0.267E-02
   -.437E+02 -.350E+02 -.390E+02   0.428E+02 0.351E+02 0.391E+02   0.741E+00 -.612E-01 -.101E+00   0.197E-02 -.233E-02 0.859E-02
   0.407E+02 0.453E+02 -.344E+02   -.405E+02 -.443E+02 0.344E+02   -.244E+00 -.720E+00 -.661E-01   -.440E-02 -.883E-02 0.898E-02
   0.522E+01 -.213E+01 -.275E+01   -.515E+01 0.174E+01 0.300E+01   -.110E+00 0.299E+00 -.152E+00   0.296E-02 0.364E-02 0.323E-02
   -.372E+02 -.383E+02 -.354E+02   0.366E+02 0.378E+02 0.348E+02   0.452E+00 0.319E+00 0.472E+00   0.175E-02 0.153E-01 0.449E-02
   0.112E+03 -.111E+03 -.105E+03   -.111E+03 0.110E+03 0.105E+03   -.604E+00 0.481E+00 0.297E+00   -.161E-01 -.575E-02 0.259E-02
   0.343E+02 0.406E+02 -.363E+02   -.340E+02 -.397E+02 0.361E+02   -.129E+00 -.545E+00 0.412E+00   0.913E-02 -.963E-02 -.134E-01
   0.268E+02 -.411E+02 0.302E+02   -.263E+02 0.406E+02 -.297E+02   -.186E+00 0.437E+00 -.261E+00   -.928E-02 0.167E-01 -.735E-02
   0.419E+02 -.241E+02 0.355E+02   -.416E+02 0.241E+02 -.349E+02   -.325E+00 -.143E-02 -.409E+00   0.852E-02 -.154E-01 -.837E-02
   0.615E+01 -.950E+01 0.770E+01   -.641E+01 0.936E+01 -.770E+01   0.714E-01 0.116E+00 0.165E-01   0.273E-02 0.471E-02 0.171E-02
   -.186E+02 -.152E+01 -.232E+02   0.190E+02 0.149E+01 0.234E+02   -.285E+00 0.186E+00 -.892E-01   0.406E-02 -.387E-02 0.389E-02
   0.638E+01 0.170E+02 -.159E+02   -.604E+01 -.175E+02 0.163E+02   -.309E+00 0.271E+00 -.241E+00   -.301E-02 0.260E-02 0.383E-02
   -.380E+02 -.364E+02 -.321E+02   0.379E+02 0.364E+02 0.317E+02   0.460E-01 0.536E-01 0.296E+00   0.108E-01 -.211E-02 0.495E-02
   -.975E+02 0.119E+03 -.114E+03   0.978E+02 -.119E+03 0.115E+03   -.799E-01 -.508E+00 0.321E+00   -.854E-02 -.168E-01 -.402E-02
   0.326E+02 0.303E+02 -.379E+02   -.326E+02 -.306E+02 0.374E+02   -.299E-01 0.314E+00 0.293E+00   -.458E-02 0.139E-01 -.145E-01
   -.781E+01 -.185E+02 -.139E+01   0.763E+01 0.182E+02 0.123E+01   0.397E-02 0.178E+00 0.222E+00   0.937E-02 0.105E-01 -.254E-02
   -.114E+03 -.110E+03 0.117E+03   0.113E+03 0.109E+03 -.116E+03   0.417E+00 0.256E+00 -.726E+00   0.955E-03 -.504E-02 -.158E-01
   0.115E+03 0.101E+03 0.110E+03   -.116E+03 -.102E+03 -.111E+03   0.332E+00 0.476E+00 0.314E+00   -.971E-02 -.187E-01 -.943E-02
   0.161E+02 0.109E+02 0.169E+01   -.163E+02 -.109E+02 -.179E+01   0.134E+00 -.130E-01 0.137E+00   0.157E-01 0.167E-01 -.359E-02
   -.626E+01 -.162E+02 0.185E+02   0.653E+01 0.160E+02 -.183E+02   -.106E+00 0.222E+00 -.287E+00   -.268E-02 0.105E-01 -.427E-02
   0.358E+02 -.353E+02 0.417E+02   -.351E+02 0.349E+02 -.414E+02   -.465E+00 0.317E+00 -.358E+00   -.102E-01 -.161E-01 0.624E-02
   0.158E+02 0.636E+01 0.147E+02   -.159E+02 -.651E+01 -.149E+02   -.431E-01 0.658E-01 0.248E-01   0.157E-01 -.483E-02 0.149E-01
   -.245E+02 0.227E+02 0.985E+01   0.248E+02 -.234E+02 -.930E+01   -.117E+00 0.288E+00 -.609E+00   0.432E-02 0.245E-02 -.226E-02
   -.445E+02 0.298E+02 0.373E+02   0.443E+02 -.293E+02 -.376E+02   0.113E+00 -.295E+00 0.558E-01   0.114E-01 -.106E-01 -.439E-02
   -.388E+02 0.437E+02 0.322E+02   0.383E+02 -.440E+02 -.325E+02   0.453E+00 0.629E-01 0.103E+00   -.147E-01 0.140E-01 -.372E-02
   -.757E+01 0.225E+01 0.122E+02   0.766E+01 -.182E+01 -.123E+02   -.165E+00 -.378E+00 0.733E-01   0.935E-02 -.395E-02 -.432E-02
   -.409E+02 0.359E+02 0.417E+02   0.406E+02 -.353E+02 -.415E+02   0.358E+00 -.469E+00 -.184E+00   -.141E-01 -.107E-01 0.681E-02
   0.147E+01 0.960E+01 0.154E+02   -.181E+01 -.994E+01 -.158E+02   0.404E+00 0.283E+00 0.184E+00   -.367E-02 0.167E-01 0.150E-01
   -.502E+01 0.407E+01 0.504E+01   0.493E+01 -.422E+01 -.502E+01   0.335E-01 0.311E-01 -.334E-01   0.341E-02 0.375E-02 0.216E-02
   -.806E+01 -.118E+01 0.640E+01   0.911E+01 0.129E+01 -.694E+01   -.859E+00 -.116E+00 0.371E+00   0.709E-02 -.509E-02 -.304E-02
   -.366E+02 0.393E+02 0.184E+02   0.375E+02 -.399E+02 -.195E+02   -.781E+00 0.434E+00 0.763E+00   -.156E-02 -.292E-02 -.319E-02
   -.364E+02 -.797E+01 0.322E+02   0.375E+02 0.879E+01 -.330E+02   -.952E+00 -.817E+00 0.613E+00   0.203E-02 -.823E-02 -.495E-02
   0.339E+02 0.276E+02 -.279E+01   -.344E+02 -.279E+02 0.309E+01   0.444E+00 0.661E+00 -.349E+00   0.132E-01 0.102E-01 -.185E-01
   0.708E+01 -.291E+01 -.551E+01   -.776E+01 0.284E+01 0.623E+01   0.628E+00 0.780E-01 -.610E+00   0.303E-02 0.425E-02 -.159E-02
   -.297E+02 -.306E+02 0.456E+01   0.298E+02 0.310E+02 -.514E+01   -.168E+00 -.316E+00 0.653E+00   0.675E-02 0.595E-02 0.304E-02
   0.248E+02 0.120E+00 0.265E+02   -.245E+02 -.157E+00 -.267E+02   -.148E+00 0.108E-01 0.308E+00   0.108E-01 -.199E-01 0.106E-01
   0.231E+01 0.665E+00 0.152E+01   -.272E+01 0.524E-01 -.886E+00   0.418E+00 -.670E+00 -.495E+00   0.763E-02 0.757E-03 0.103E-02
   0.483E+00 -.829E+01 0.411E+01   -.129E+01 0.899E+01 -.400E+01   0.670E+00 -.598E+00 -.992E-02   -.842E-04 0.579E-02 -.103E-02
   -.719E+01 -.676E+01 0.197E+01   0.814E+01 0.791E+01 -.229E+01   -.738E+00 -.105E+01 0.136E+00   0.301E-02 -.251E-02 0.244E-02
   -.342E+01 0.178E+00 -.296E+01   0.291E+01 0.452E+00 0.287E+01   0.443E+00 -.549E+00 -.895E-01   -.668E-03 -.748E-03 0.224E-02
   -.376E+02 -.183E+02 -.399E+02   0.382E+02 0.196E+02 0.406E+02   -.834E+00 -.113E+01 -.628E+00   0.305E-02 -.252E-02 0.413E-02
   0.345E+01 0.895E+01 0.321E+01   -.393E+01 -.104E+02 -.342E+01   0.414E+00 0.126E+01 0.157E+00   -.349E-02 0.108E-01 -.280E-02
   0.213E+02 -.214E+02 -.867E+01   -.210E+02 0.211E+02 0.968E+01   -.331E+00 0.395E+00 -.965E+00   -.536E-02 0.179E-02 -.491E-02
   0.340E+01 0.307E+02 0.394E+02   -.373E+01 -.313E+02 -.413E+02   0.216E+00 0.652E+00 0.156E+01   -.171E-01 0.980E-02 0.130E-01
   0.111E+02 0.460E+01 0.464E+01   -.115E+02 -.534E+01 -.427E+01   0.233E+00 0.658E+00 -.294E+00   0.718E-03 0.877E-02 0.628E-03
   -.586E+01 -.803E+01 0.179E+01   0.662E+01 0.831E+01 -.113E+01   -.589E+00 -.319E+00 -.419E+00   0.474E-02 -.639E-04 -.146E-02
   -.703E+01 -.122E+01 -.347E+01   0.791E+01 0.124E+01 0.418E+01   -.728E+00 0.378E-02 -.475E+00   -.374E-02 -.513E-02 0.527E-02
   0.995E+01 0.730E+01 0.189E+01   -.102E+02 -.748E+01 -.186E+01   0.195E+00 0.146E+00 -.196E-01   0.126E-02 0.918E-03 0.712E-02
   0.663E+01 -.800E+01 -.429E+01   -.753E+01 0.886E+01 0.482E+01   0.763E+00 -.677E+00 -.353E+00   0.190E-02 0.242E-02 0.149E-02
   -.451E+01 -.111E+02 0.504E+01   0.429E+01 0.115E+02 -.541E+01   0.116E+00 -.462E+00 0.336E+00   0.118E-02 0.899E-03 -.778E-03
   0.286E+02 0.236E+01 -.277E+02   -.292E+02 -.236E+01 0.279E+02   0.428E+00 -.127E+00 -.124E+00   -.335E-02 -.662E-02 0.110E-02
   -.117E+02 0.385E+01 -.992E+01   0.124E+02 -.362E+01 0.103E+02   -.463E+00 -.220E+00 -.355E+00   0.275E-02 -.645E-03 -.478E-03
   0.375E+01 0.694E+01 -.550E+01   -.504E+01 -.735E+01 0.524E+01   0.108E+01 0.374E+00 0.225E+00   0.619E-03 0.281E-02 0.101E-02
   -.437E+01 -.241E+02 0.322E+02   0.507E+01 0.242E+02 -.330E+02   -.777E+00 -.124E+00 0.531E+00   -.718E-02 0.229E-02 -.635E-02
   0.938E+01 0.391E+01 0.151E+00   -.104E+02 -.439E+01 0.187E+00   0.718E+00 0.377E+00 -.309E+00   -.191E-02 0.430E-02 0.241E-02
   0.711E+01 -.307E+01 -.168E+01   -.725E+01 0.258E+01 0.195E+01   0.125E+00 0.405E+00 -.152E+00   -.115E-02 -.352E-03 0.330E-02
   0.148E+02 0.416E+02 -.307E+02   -.155E+02 -.426E+02 0.304E+02   0.650E+00 0.956E+00 0.546E-01   -.372E-02 -.249E-02 -.177E-02
   0.166E+02 0.544E+01 -.120E+02   -.178E+02 -.628E+01 0.125E+02   0.988E+00 0.719E+00 -.282E+00   -.620E-03 0.482E-02 -.903E-04
   -.108E+01 -.911E+01 -.107E+02   0.141E+01 0.932E+01 0.114E+02   -.287E+00 -.253E+00 -.456E+00   0.618E-03 0.705E-03 0.142E-02
   0.461E+01 -.313E+02 -.236E+02   -.504E+01 0.318E+02 0.229E+02   0.458E+00 -.229E+00 0.576E+00   0.752E-03 0.464E-02 0.609E-02
   0.634E+00 -.728E+01 -.365E+01   0.107E+01 0.612E+01 0.220E+01   -.140E+01 0.104E+01 0.131E+01   -.430E-02 0.303E-02 0.391E-02
   0.523E+01 0.653E+01 -.129E+02   -.632E+01 -.709E+01 0.127E+02   0.798E+00 0.334E+00 0.108E+00   0.195E-02 -.261E-02 0.686E-03
   0.753E+01 -.114E+02 -.523E+01   -.844E+01 0.113E+02 0.586E+01   0.822E+00 -.106E+00 -.410E+00   0.327E-02 0.607E-03 -.103E-02
   -.127E+02 -.144E+02 -.187E+02   0.126E+02 0.144E+02 0.192E+02   0.934E-01 0.170E-01 -.322E+00   0.289E-02 0.182E-02 0.363E-02
   0.189E+02 -.136E+02 -.753E+02   -.204E+02 0.148E+02 0.754E+02   0.130E+01 -.114E+01 0.580E-01   -.129E-02 -.737E-02 0.576E-02
   0.113E+02 0.688E+01 -.132E+02   -.107E+02 -.597E+01 0.130E+02   -.422E+00 -.891E+00 0.158E+00   0.257E-03 -.867E-03 -.327E-02
   -.898E+01 0.669E+01 0.545E+00   0.977E+01 -.758E+01 -.957E+00   -.716E+00 0.771E+00 0.445E+00   0.152E-02 0.251E-02 0.358E-03
   0.606E+01 -.759E+02 -.173E+01   -.651E+01 0.754E+02 0.206E+01   0.315E+00 0.581E+00 -.340E+00   -.511E-02 0.881E-02 -.144E-02
   0.761E+02 -.120E+02 -.393E+01   -.759E+02 0.137E+02 0.472E+01   -.140E+00 -.162E+01 -.878E+00   0.103E-02 -.229E-01 -.199E-01
   -.432E+01 0.213E+02 0.152E+01   0.431E+01 -.222E+02 -.160E+01   0.405E-01 0.780E+00 0.187E+00   0.712E-02 0.469E-04 -.336E-02
   0.148E+02 -.131E+02 0.116E+02   -.149E+02 0.133E+02 -.111E+02   0.755E-01 -.206E+00 -.365E+00   -.220E-02 -.285E-02 -.193E-02
   0.348E+01 0.673E+01 0.161E+02   -.413E+01 -.738E+01 -.167E+02   0.770E+00 0.512E+00 0.608E+00   0.868E-02 -.486E-02 -.107E-03
   0.238E+01 0.265E+01 -.321E+01   -.276E+01 -.332E+01 0.380E+01   0.374E+00 0.696E+00 -.383E+00   0.199E-02 0.199E-03 0.107E-02
   -.189E+02 0.199E+02 -.198E+02   0.190E+02 -.199E+02 0.194E+02   -.614E-01 -.757E-02 0.330E+00   0.739E-03 -.213E-02 0.117E-02
   -.543E+01 -.554E+01 -.193E+02   0.610E+01 0.626E+01 0.198E+02   -.610E+00 -.461E+00 -.326E+00   -.155E-02 0.507E-02 0.517E-03
   -.709E+02 -.178E+02 0.164E+02   0.707E+02 0.190E+02 -.173E+02   0.413E+00 -.112E+01 0.670E+00   0.703E-02 -.849E-02 0.556E-03
   0.378E+01 0.711E+02 0.907E+01   -.399E+01 -.713E+02 -.954E+01   0.408E+00 0.267E+00 0.260E+00   -.194E-01 0.729E-02 -.176E-01
   0.989E+01 -.136E+02 0.827E+00   -.939E+01 0.153E+02 -.983E+00   -.421E+00 -.132E+01 0.174E+00   0.225E-03 0.962E-02 -.364E-02
   -.248E+01 0.401E+01 -.164E+01   0.854E+00 -.637E+01 0.380E+01   0.140E+01 0.194E+01 -.183E+01   0.516E-02 0.456E-02 -.601E-02
   -.156E+00 -.966E+01 0.648E+02   0.417E+00 0.107E+02 -.639E+02   -.377E+00 -.104E+01 -.630E+00   -.239E-01 -.258E-01 0.390E-03
   0.871E+01 0.402E+01 0.882E+01   -.773E+01 -.281E+01 -.796E+01   -.751E+00 -.943E+00 -.651E+00   0.151E-01 0.145E-01 0.147E-01
   -.389E+01 0.268E+01 0.205E+01   0.437E+01 -.331E+01 -.199E+01   -.367E+00 0.586E+00 0.128E-01   0.348E-02 0.416E-02 -.264E-03
   -.660E+00 -.152E+02 -.835E+00   0.639E+00 0.155E+02 0.911E+00   -.452E-01 -.381E+00 -.110E+00   -.191E-02 0.554E-03 0.159E-02
   0.172E+02 0.230E+01 -.300E-01   -.175E+02 -.246E+01 -.832E-01   0.465E+00 0.102E+00 0.248E+00   0.455E-04 -.471E-02 0.761E-02
   -.699E+01 0.579E+01 0.600E+00   0.755E+01 -.611E+01 -.537E+00   -.466E+00 0.289E+00 -.782E-01   0.309E-02 -.948E-04 0.275E-02
   -.214E+02 0.411E+01 0.317E+01   0.223E+02 -.432E+01 -.333E+01   -.828E+00 0.216E+00 0.121E+00   0.419E-03 0.577E-02 -.100E-02
   -.156E+02 0.211E+02 0.245E+02   0.156E+02 -.218E+02 -.256E+02   -.459E-01 0.514E+00 0.755E+00   -.320E-02 -.141E-02 0.985E-04
   -.661E+01 -.135E+01 0.103E+02   0.723E+01 0.157E+01 -.996E+01   -.535E+00 -.202E+00 -.191E+00   -.407E-02 0.101E-01 -.105E-03
   -.129E+02 0.498E+01 -.394E+00   0.129E+02 -.554E+01 0.231E+00   -.582E-01 0.366E+00 0.243E-01   0.510E-03 -.287E-02 0.650E-03
   0.141E+01 0.144E+02 0.941E+01   -.145E+01 -.145E+02 -.106E+02   0.450E-01 0.748E-01 0.656E+00   -.340E-02 -.471E-04 0.613E-02
   -.169E+01 -.116E+01 0.191E+01   0.226E+01 0.116E+01 -.198E+01   -.603E+00 -.111E+00 0.136E+00   -.202E-04 0.396E-02 0.293E-02
   -.621E+01 0.109E+02 -.290E+01   0.656E+01 -.121E+02 0.324E+01   -.347E+00 0.106E+01 -.314E+00   0.744E-04 0.279E-02 0.991E-03
 -----------------------------------------------------------------------------------------------
   -.566E+00 -.413E+01 0.116E+01   0.203E-12 -.110E-12 0.324E-12   0.691E+00 0.192E+01 -.654E+00   0.238E-01 0.372E-01 0.159E-01


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38883      0.01145     -0.03981         0.052755     -0.010496     -0.116665
      8.07564      2.72528     -0.06301        -0.089724     -0.090654     -0.029640
      8.09423      0.00745      2.59897        -0.159665      0.090268      0.312137
      0.03703      0.04613     10.68672        -0.080983     -0.062212      0.086752
      2.69088      2.71852     -0.00286         0.104506      0.026670      0.000974
      5.39139      5.40330      0.02054        -0.157422      0.024007     -0.065158
      8.07805      8.08207     10.70221        -0.070422      0.000551      0.048729
      2.69486      0.02854      2.65448         0.014348     -0.065670      0.016523
      5.45719      2.61629      2.58765         0.172572     -0.060129     -0.057922
      8.04395      5.39716      2.65027         0.143941      0.150995      0.276367
      5.36236      0.02032      5.33715         0.251477      0.112020      0.084932
      8.03020      2.71599      5.32203        -0.123193      0.008973      0.065101
      8.06564      0.03607      7.97503        -0.165015      0.022477      0.026141
      0.01622      5.40142      0.02704         0.083569      0.217392      0.107842
      2.71215      8.07642      0.04704        -0.071563     -0.132538      0.057740
      0.02408      2.72449      2.65599        -0.092096      0.052184      0.005874
      2.67968      5.42705      2.71095        -0.530780      0.311954     -0.191225
      5.37918      8.04987      2.69678        -0.044233      0.042865     -0.091663
     -0.00231      0.04025      5.30877        -0.168887     -0.050456      0.128027
      2.59267      2.65218      5.42725         0.190413      0.061826      0.231329
      5.42260      5.45928      5.44015        -0.094163     -0.048259      0.047048
      8.05163      8.07722      5.33063        -0.015907     -0.002460      0.076568
      2.69820      0.02909      8.06392         0.141772      0.093287     -0.118951
      5.36161      2.71545      8.01487         0.138787      0.059232     -0.150111
      8.05539      5.40821      8.05603        -0.194340     -0.063101     -0.153529
      0.00270      8.09281      2.71164         0.174431     -0.283363     -0.249597
     -0.02237      5.41306      5.39975         0.018243      0.117261     -0.186369
      2.66719      8.10333      5.41789         0.125321     -0.294818     -0.234070
     -0.00994      2.74636      8.03860        -0.115379     -0.057729      0.003490
      2.66366      5.42107      8.09252         0.120319      0.009304     -0.056838
      5.36532      8.08229      8.07162         0.201394      0.053372     -0.092751
      0.01118      8.10110      8.05547        -0.044355     -0.103447     -0.020105
      9.33480      4.07768      4.05324         0.068463     -0.015347     -0.118177
      1.27863      6.80368      4.16808        -0.049432     -0.102336     -0.239247
      1.29174      4.09471      6.78353         0.023964     -0.132547     -0.081573
      6.74914      6.67579      3.99756         0.069916      0.506196     -0.125367
      9.38921      9.44229      3.97770         0.046997      0.034394      0.022156
      1.35187      1.33617      3.96961        -0.049783      0.021657      0.182756
      6.72108      4.03275      6.71287         0.174915     -0.039078      0.209298
      9.38870      6.75580      6.68755         0.082410     -0.049983      0.066210
      1.34569      9.45860      6.70211        -0.039245      0.021254      0.086141
      9.36956      4.05779      9.41803         0.116042     -0.044427     -0.154949
      1.35598      6.75966      9.46365        -0.002832      0.003256     -0.193997
      1.38128      4.00229      1.32194        -0.279148      0.025452     -0.035028
      4.02449      9.47831      4.01583         0.003523      0.023543     -0.025387
      6.75556      1.26900      3.96123        -0.072092      0.213715     -0.103919
      4.01758      6.75568      6.87080        -0.100873      0.173239     -0.095290
      6.71141      9.43036      6.66363        -0.073607      0.032280      0.024826
      9.37344      1.39706      6.59880         0.092016     -0.076832      0.192581
      4.00036      4.05669      9.31843         0.045088      0.022046      0.176686
      6.72350      6.75074      9.39268        -0.030517     -0.010308      0.017219
      9.42506      9.41659      9.33241        -0.017656      0.090908      0.119872
      1.37650      1.40502      9.35590        -0.092552     -0.042300      0.026646
      6.80153      4.05745      1.28434        -0.092893     -0.152062      0.056311
      9.35099      6.76065      1.32795         0.184777     -0.017249     -0.007232
      1.38325      9.43662      1.34632        -0.063162      0.030396     -0.000483
      4.02218      1.35197      6.74106        -0.202253     -0.126721     -0.131047
      4.06562      9.43023      9.37793        -0.161110     -0.029660     -0.009445
      6.73792      1.39483      9.31444        -0.006252     -0.024617      0.102106
      4.07411      6.74324      1.40773         0.062126      0.131379     -0.281847
      6.75501      9.42456      1.29355        -0.062168     -0.006730      0.094019
      9.40344      1.40250      1.24043         0.013568     -0.081957      0.095987
      4.02984      1.29010      1.31674         0.114190      0.196658      0.041192
      6.72024      1.36465      1.26682         0.088244      0.035678      0.053615
      9.46208      4.09324      1.37483        -0.181615     -0.189432     -0.150973
      9.41133      1.40877      3.91588         0.042900     -0.199367      0.158479
      1.35221      1.36483      1.29977         0.009911     -0.010563      0.075968
      4.11294      3.99789      1.39223         0.047482     -0.112850      0.192314
      6.70600      6.74701      1.32637         0.037013     -0.105881     -0.003737
      9.44126      9.44333      1.28487        -0.028404     -0.001649      0.100536
      4.05450      1.53541      4.02453        -0.082959      0.252736     -0.066354
      6.54319      3.99464      3.99039        -0.039060     -0.222323     -0.243496
      9.38463      6.75389      3.99052         0.042587     -0.020988      0.137086
      6.68708      1.38001      6.63625         0.023692     -0.103015      0.032217
      9.35113      4.07268      6.72083         0.258996     -0.057117      0.053400
      9.41617      1.35883      9.28882         0.062076      0.133310      0.153389
      1.31221      6.75602      1.39302         0.006528      0.040846     -0.034194
      4.06897      9.37549      1.32338        -0.030027      0.211773      0.103053
      1.34736      4.01768      4.10600         0.202844     -0.068549     -0.083202
      4.00480      6.73486      4.14749         0.247308      0.127667     -0.188247
      6.70914      9.34784      3.98397         0.009564      0.176197      0.040438
      1.31562      1.39673      6.68388        -0.020065     -0.119154      0.046301
      3.98000      4.04784      6.49533        -0.210304     -0.231189      0.257411
      6.72465      6.76086      6.72183         0.138979      0.155977      0.124896
      9.39752      9.42930      6.64789         0.063328      0.061419      0.071380
      4.05788      1.39041      9.40027        -0.074932     -0.147184     -0.042511
      6.66884      4.07390      9.35528         0.200650     -0.037592      0.187802
      9.40573      6.73161      9.37751         0.033472      0.015551     -0.021509
      1.35010      9.43157      4.02458        -0.049248      0.046013     -0.012799
      1.34270      6.77514      6.81265        -0.033877     -0.101857     -0.244011
      4.03069      9.42241      6.69099         0.007211      0.013209      0.125554
      1.32403      4.08496      9.42694        -0.025060     -0.138027     -0.132762
      4.03851      6.73301      9.52625         0.019746      0.038032     -0.442234
      6.75350      9.44724      9.34166        -0.131340     -0.123623      0.093628
      1.38344      9.44642      9.39154        -0.053784     -0.021572     -0.013433
 -----------------------------------------------------------------------------------
    total drift:                               -0.014933     -0.263435     -0.066194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1020.68814646 eV

  energy  without entropy=    -1020.68814646  energy(sigma->0) =    -1020.68814646

 d Force = 0.2037699E+00[ 0.150E+00, 0.258E+00]  d Energy = 0.2049015E+00-0.113E-02
 d Force = 0.1933176E+00[-0.925E+00, 0.131E+01]  d Ewald  = 0.1920574E+00 0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9688: real time      3.9707


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.204902  1 .order   -0.203770   -0.257995   -0.149545
  (g-gl).g = 0.413E+00      g.g   = 0.442E+00  gl.gl    = 0.896E+00
 g(Force)  = 0.442E+00   g(Stress)= 0.000E+00 ortho     = 0.271E-02
 gamma     =   0.46108
 trial     =   0.58250
 opt step  =   1.28804  (harmonic =   1.38572) maximal distance =0.05694913
 next E    = -1020.780725   (d E  =  -0.29748)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0270: real time      0.1153
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64542.31 KBytes
  max/ min on nodes  :       4816.75       3681.69

    ORTHCH:  cpu time      0.2133: real time      0.2133
     LOOP+:  cpu time   1318.7590: real time   1320.1184


--------------------------------------- Ionic step       31  -------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2684: real time      0.2684
    SETDIJ:  cpu time      3.7012: real time      3.7030
     EDDAV:  cpu time     25.9333: real time     25.9505
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0800: real time      0.0800
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.9852: real time     30.0042

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.1277410E+01  (-0.7747807E+01)
 number of electron     761.9999996 magnetization      -0.0000000
 augmentation part      -16.4645579 magnetization      -0.0929048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10729.23898888
  -exchange      EXHF   =      2068.89559417
  -V(xc)+E(xc)   XCENC  =      1528.11686338
  PAW double counting   =     61032.63776378   -60423.71778971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.40050361
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.41072329 eV

  energy without entropy =    -1019.41072329  energy(sigma->0) =    -1019.41072329
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2962
    SETDIJ:  cpu time      3.7062: real time      3.7081
     EDDAV:  cpu time     27.3942: real time     27.4119
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0774: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4625: real time     31.4961

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.1271720E+01  (-0.5926023E+00)
 number of electron     761.9999994 magnetization      -0.0000000
 augmentation part      -16.4311006 magnetization      -0.0864535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10726.81934108
  -exchange      EXHF   =      2068.81665893
  -V(xc)+E(xc)   XCENC  =      1528.02803198
  PAW double counting   =     61047.54685744   -60438.56711705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4697.98387153
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.68244375 eV

  energy without entropy =    -1020.68244375  energy(sigma->0) =    -1020.68244375
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2951
    SETDIJ:  cpu time      3.7014: real time      3.7032
     EDDAV:  cpu time     27.7480: real time     27.7657
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8106: real time     31.8437

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.1025598E+00  (-0.5954326E-01)
 number of electron     761.9999993 magnetization      -0.0000000
 augmentation part      -16.3897155 magnetization      -0.0766436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10728.72366700
  -exchange      EXHF   =      2069.42015146
  -V(xc)+E(xc)   XCENC  =      1528.14094962
  PAW double counting   =     61045.04059930   -60436.07558868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.88378578
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78500351 eV

  energy without entropy =    -1020.78500351  energy(sigma->0) =    -1020.78500351
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2779: real time      0.2948
    SETDIJ:  cpu time      3.7023: real time      3.7037
     EDDAV:  cpu time     27.8511: real time     27.8700
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9111: real time     31.9483

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.5816170E-02  (-0.1697644E-01)
 number of electron     761.9999992 magnetization      -0.0000000
 augmentation part      -16.3790188 magnetization      -0.0727974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10729.76434614
  -exchange      EXHF   =      2069.27118847
  -V(xc)+E(xc)   XCENC  =      1528.16973650
  PAW double counting   =     61040.04366420   -60431.18771768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.60805027
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.77918734 eV

  energy without entropy =    -1020.77918734  energy(sigma->0) =    -1020.77918734
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2944
    SETDIJ:  cpu time      3.7015: real time      3.7028
     EDDAV:  cpu time     27.8158: real time     27.8337
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8764: real time     31.9098

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.2438585E-02  (-0.8885344E-02)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3838212 magnetization      -0.0790400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.15600026
  -exchange      EXHF   =      2069.18621581
  -V(xc)+E(xc)   XCENC  =      1528.16175063
  PAW double counting   =     61037.26090475   -60428.49923592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.03159852
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78162593 eV

  energy without entropy =    -1020.78162593  energy(sigma->0) =    -1020.78162593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2945: real time      0.2951
    SETDIJ:  cpu time      3.7034: real time      3.7049
     EDDAV:  cpu time     28.0640: real time     28.0828
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1417: real time     32.1626

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.2579187E-02  (-0.3452082E-02)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3930381 magnetization      -0.0826200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.44878290
  -exchange      EXHF   =      2069.18647166
  -V(xc)+E(xc)   XCENC  =      1528.16710369
  PAW double counting   =     61034.27622383   -60425.54439786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.71716111
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78420512 eV

  energy without entropy =    -1020.78420512  energy(sigma->0) =    -1020.78420512
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2953
    SETDIJ:  cpu time      3.6997: real time      3.7010
     EDDAV:  cpu time     27.8091: real time     27.8282
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8674: real time     31.9043

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) : 0.3951036E-04  (-0.2134976E-02)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3962464 magnetization      -0.0808110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.44314499
  -exchange      EXHF   =      2069.15806053
  -V(xc)+E(xc)   XCENC  =      1528.17265753
  PAW double counting   =     61032.00019410   -60423.26420264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.70406771
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78416560 eV

  energy without entropy =    -1020.78416560  energy(sigma->0) =    -1020.78416560
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2948
    SETDIJ:  cpu time      3.7011: real time      3.7025
     EDDAV:  cpu time     27.8925: real time     27.9112
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9550: real time     31.9883

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1543197E-02  (-0.1019044E-02)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3899621 magnetization      -0.0751940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.35866960
  -exchange      EXHF   =      2069.17594927
  -V(xc)+E(xc)   XCENC  =      1528.17901867
  PAW double counting   =     61030.36335945   -60421.62468417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.81701999
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78570880 eV

  energy without entropy =    -1020.78570880  energy(sigma->0) =    -1020.78570880
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2936
    SETDIJ:  cpu time      3.7047: real time      3.7060
     EDDAV:  cpu time     27.7264: real time     27.7467
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7901: real time     31.8250

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.1970237E-03  (-0.1101201E-02)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3832018 magnetization      -0.0727300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.33561035
  -exchange      EXHF   =      2069.19784106
  -V(xc)+E(xc)   XCENC  =      1528.18208311
  PAW double counting   =     61029.69661360   -60420.98016600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.84300481
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78590583 eV

  energy without entropy =    -1020.78590583  energy(sigma->0) =    -1020.78590583
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2959
    SETDIJ:  cpu time      3.6996: real time      3.7015
     EDDAV:  cpu time     27.3721: real time     27.3931
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4294: real time     31.4694

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.2693710E-03  (-0.1027508E-02)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3802283 magnetization      -0.0738658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.39734023
  -exchange      EXHF   =      2069.20267208
  -V(xc)+E(xc)   XCENC  =      1528.18026527
  PAW double counting   =     61029.51775029   -60420.83059439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.75526579
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78617520 eV

  energy without entropy =    -1020.78617520  energy(sigma->0) =    -1020.78617520
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2988: real time      0.2989
    SETDIJ:  cpu time      3.7032: real time      3.7051
     EDDAV:  cpu time     27.4420: real time     27.4624
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5227: real time     31.5452

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.6965844E-03  (-0.4921369E-03)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3847181 magnetization      -0.0751341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.47116137
  -exchange      EXHF   =      2069.17366691
  -V(xc)+E(xc)   XCENC  =      1528.17569647
  PAW double counting   =     61029.28224473   -60420.61106094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.63259517
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78687178 eV

  energy without entropy =    -1020.78687178  energy(sigma->0) =    -1020.78687178
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2960
    SETDIJ:  cpu time      3.7022: real time      3.7041
     EDDAV:  cpu time     27.4666: real time     27.4866
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5289: real time     31.5654

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.6575923E-05  (-0.3660311E-03)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3865121 magnetization      -0.0734137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.51339782
  -exchange      EXHF   =      2069.17631733
  -V(xc)+E(xc)   XCENC  =      1528.17861110
  PAW double counting   =     61028.98363921   -60420.30847164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.59990097
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78686521 eV

  energy without entropy =    -1020.78686521  energy(sigma->0) =    -1020.78686521
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2966
    SETDIJ:  cpu time      3.7040: real time      3.7057
     EDDAV:  cpu time     27.5501: real time     27.5686
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6293: real time     31.6496

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.4667796E-03  (-0.2755835E-03)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3831744 magnetization      -0.0700753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.54731319
  -exchange      EXHF   =      2069.19893034
  -V(xc)+E(xc)   XCENC  =      1528.18526182
  PAW double counting   =     61028.78250160   -60420.10367968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.59937044
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78733199 eV

  energy without entropy =    -1020.78733199  energy(sigma->0) =    -1020.78733199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2962
    SETDIJ:  cpu time      3.7064: real time      3.7077
     EDDAV:  cpu time     27.3556: real time     27.3750
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4201: real time     31.4586

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1106965E-03  (-0.3957687E-03)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3789730 magnetization      -0.0683416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.56596357
  -exchange      EXHF   =      2069.20848953
  -V(xc)+E(xc)   XCENC  =      1528.18758801
  PAW double counting   =     61028.81196732   -60420.14397611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.58188544
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78744268 eV

  energy without entropy =    -1020.78744268  energy(sigma->0) =    -1020.78744268
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2953
    SETDIJ:  cpu time      3.7068: real time      3.7085
     EDDAV:  cpu time     27.2075: real time     27.2244
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2744: real time     31.3075

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.1472778E-03  (-0.3402777E-03)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3771250 magnetization      -0.0691554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.60674749
  -exchange      EXHF   =      2069.20415962
  -V(xc)+E(xc)   XCENC  =      1528.18553899
  PAW double counting   =     61028.95519224   -60420.30359725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.51847364
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78758996 eV

  energy without entropy =    -1020.78758996  energy(sigma->0) =    -1020.78758996
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2960
    SETDIJ:  cpu time      3.7041: real time      3.7058
     EDDAV:  cpu time     27.2111: real time     27.2290
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0886: real time      0.0887
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2872: real time     31.3216

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.2459439E-03  (-0.1858690E-03)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3796676 magnetization      -0.0695846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.64444926
  -exchange      EXHF   =      2069.18624293
  -V(xc)+E(xc)   XCENC  =      1528.18255915
  PAW double counting   =     61029.03862792   -60420.39602113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.45113309
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78783590 eV

  energy without entropy =    -1020.78783590  energy(sigma->0) =    -1020.78783590
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2915: real time      0.3093
    SETDIJ:  cpu time      3.7158: real time      3.7171
     EDDAV:  cpu time     27.3069: real time     27.3238
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.3932: real time     31.4292

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.3578163E-04  (-0.1290683E-03)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3802427 magnetization      -0.0683152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.67698494
  -exchange      EXHF   =      2069.19176285
  -V(xc)+E(xc)   XCENC  =      1528.18488279
  PAW double counting   =     61029.02468020   -60420.37963474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.42891542
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78787168 eV

  energy without entropy =    -1020.78787168  energy(sigma->0) =    -1020.78787168
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.7055: real time      3.7074
     EDDAV:  cpu time     27.4601: real time     27.4780
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5408: real time     31.5606

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.1821677E-03  (-0.1105329E-03)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3779358 magnetization      -0.0661446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.70377426
  -exchange      EXHF   =      2069.20585946
  -V(xc)+E(xc)   XCENC  =      1528.18918432
  PAW double counting   =     61029.01964197   -60420.37383307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.42146984
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78805385 eV

  energy without entropy =    -1020.78805385  energy(sigma->0) =    -1020.78805385
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2839: real time      0.2973
    SETDIJ:  cpu time      3.7026: real time      3.7040
     EDDAV:  cpu time     27.3716: real time     27.3900
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4379: real time     31.4711

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) :-0.5180571E-04  (-0.1531936E-03)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3752818 magnetization      -0.0652021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.72034163
  -exchange      EXHF   =      2069.21019914
  -V(xc)+E(xc)   XCENC  =      1528.19037696
  PAW double counting   =     61029.10416631   -60420.46616006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.40268395
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78810566 eV

  energy without entropy =    -1020.78810566  energy(sigma->0) =    -1020.78810566
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2957
    SETDIJ:  cpu time      3.7017: real time      3.7035
     EDDAV:  cpu time     27.2895: real time     27.3079
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3514: real time     31.3859

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.7225469E-04  (-0.1217031E-03)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3744252 magnetization      -0.0654856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.74669406
  -exchange      EXHF   =      2069.20621148
  -V(xc)+E(xc)   XCENC  =      1528.18907023
  PAW double counting   =     61029.22541201   -60420.59807660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.36043854
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78817791 eV

  energy without entropy =    -1020.78817791  energy(sigma->0) =    -1020.78817791
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2965
    SETDIJ:  cpu time      3.7087: real time      3.7100
     EDDAV:  cpu time     27.2362: real time     27.2537
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3049: real time     31.3394

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.9301075E-04  (-0.7069834E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3758799 magnetization      -0.0656580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.77286717
  -exchange      EXHF   =      2069.19678724
  -V(xc)+E(xc)   XCENC  =      1528.18749950
  PAW double counting   =     61029.29220193   -60420.67008735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.31814264
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78827092 eV

  energy without entropy =    -1020.78827092  energy(sigma->0) =    -1020.78827092
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2969
    SETDIJ:  cpu time      3.7022: real time      3.7041
     EDDAV:  cpu time     27.3591: real time     27.3782
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0794: real time      0.0794
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4249: real time     31.4608

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.2403078E-04  (-0.4782406E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3760372 magnetization      -0.0648419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.79412020
  -exchange      EXHF   =      2069.20060303
  -V(xc)+E(xc)   XCENC  =      1528.18915064
  PAW double counting   =     61029.30019493   -60420.67695728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.30350364
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78829495 eV

  energy without entropy =    -1020.78829495  energy(sigma->0) =    -1020.78829495
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7030: real time      3.7047
     EDDAV:  cpu time     27.2374: real time     27.2553
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3155: real time     31.3352

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.7097637E-04  (-0.4335688E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3745871 magnetization      -0.0635006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.81082805
  -exchange      EXHF   =      2069.20870277
  -V(xc)+E(xc)   XCENC  =      1528.19168618
  PAW double counting   =     61029.31060686   -60420.68758957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.29728170
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78836593 eV

  energy without entropy =    -1020.78836593  energy(sigma->0) =    -1020.78836593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2962
    SETDIJ:  cpu time      3.7060: real time      3.7074
     EDDAV:  cpu time     27.0973: real time     27.1186
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.1642: real time     31.2009

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2292074E-04  (-0.5792651E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3730001 magnetization      -0.0628498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.82260180
  -exchange      EXHF   =      2069.21114742
  -V(xc)+E(xc)   XCENC  =      1528.19236216
  PAW double counting   =     61029.37101549   -60420.75315699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.28349271
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78838885 eV

  energy without entropy =    -1020.78838885  energy(sigma->0) =    -1020.78838885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2960
    SETDIJ:  cpu time      3.7022: real time      3.7043
     EDDAV:  cpu time     27.1982: real time     27.2160
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2754: real time     31.2954

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.3255907E-04  (-0.4468812E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3725526 magnetization      -0.0629894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.83894764
  -exchange      EXHF   =      2069.20816499
  -V(xc)+E(xc)   XCENC  =      1528.19149532
  PAW double counting   =     61029.44573519   -60420.83440273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.25680411
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78842141 eV

  energy without entropy =    -1020.78842141  energy(sigma->0) =    -1020.78842141
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2964
    SETDIJ:  cpu time      3.6987: real time      3.7006
     EDDAV:  cpu time     27.2463: real time     27.2644
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3061: real time     31.3413

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.3522634E-04  (-0.2678198E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3734117 magnetization      -0.0630500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.85589687
  -exchange      EXHF   =      2069.20309410
  -V(xc)+E(xc)   XCENC  =      1528.19070179
  PAW double counting   =     61029.48768079   -60420.87944079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.23093322
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78845664 eV

  energy without entropy =    -1020.78845664  energy(sigma->0) =    -1020.78845664
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2981
    SETDIJ:  cpu time      3.7514: real time      3.7527
     EDDAV:  cpu time     27.3016: real time     27.3194
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4144: real time     31.4503

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.1318323E-04  (-0.1823560E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3734194 magnetization      -0.0624759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.86899393
  -exchange      EXHF   =      2069.20559068
  -V(xc)+E(xc)   XCENC  =      1528.19177118
  PAW double counting   =     61029.49916984   -60420.89034426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.22200091
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78846982 eV

  energy without entropy =    -1020.78846982  energy(sigma->0) =    -1020.78846982
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2951
    SETDIJ:  cpu time      3.7047: real time      3.7063
     EDDAV:  cpu time     27.0456: real time     27.0618
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1113: real time     31.1431

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.2794181E-04  (-0.1723868E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3725115 magnetization      -0.0616634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.87899311
  -exchange      EXHF   =      2069.21033809
  -V(xc)+E(xc)   XCENC  =      1528.19326493
  PAW double counting   =     61029.51164544   -60420.90325107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.21783961
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78849776 eV

  energy without entropy =    -1020.78849776  energy(sigma->0) =    -1020.78849776
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2941: real time      0.2942
    SETDIJ:  cpu time      3.6999: real time      3.7015
     EDDAV:  cpu time     27.0940: real time     27.1136
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1678: real time     31.1892

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1044757E-04  (-0.2210535E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3716107 magnetization      -0.0612658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.88633827
  -exchange      EXHF   =      2069.21154078
  -V(xc)+E(xc)   XCENC  =      1528.19361335
  PAW double counting   =     61029.55130935   -60420.94620899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.20876200
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78850821 eV

  energy without entropy =    -1020.78850821  energy(sigma->0) =    -1020.78850821
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2943: real time      0.2945
    SETDIJ:  cpu time      3.7044: real time      3.7063
     EDDAV:  cpu time     27.2198: real time     27.2415
       DOS:  cpu time      0.0070: real time      0.0073
    CHARGE:  cpu time      0.0869: real time      0.0874
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3149: real time     31.3395

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1483913E-04  (-0.1647669E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3714453 magnetization      -0.0612762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.89623358
  -exchange      EXHF   =      2069.20949574
  -V(xc)+E(xc)   XCENC  =      1528.19303886
  PAW double counting   =     61029.59555903   -60420.99429570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.19242497
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78852305 eV

  energy without entropy =    -1020.78852305  energy(sigma->0) =    -1020.78852305
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2900: real time      0.3040
    SETDIJ:  cpu time      3.7086: real time      3.7104
     EDDAV:  cpu time     27.1775: real time     27.1978
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0800: real time      0.0800
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2566: real time     31.2928

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1393893E-04  (-0.1054396E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3719025 magnetization      -0.0613312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.90707461
  -exchange      EXHF   =      2069.20693340
  -V(xc)+E(xc)   XCENC  =      1528.19263415
  PAW double counting   =     61029.61508881   -60421.01543585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.17702046
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78853699 eV

  energy without entropy =    -1020.78853699  energy(sigma->0) =    -1020.78853699
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.7091: real time      3.7109
     EDDAV:  cpu time     27.1252: real time     27.1435
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2097: real time     31.2299

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.7287794E-05  (-0.7367899E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3718647 magnetization      -0.0609651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.91498467
  -exchange      EXHF   =      2069.20854161
  -V(xc)+E(xc)   XCENC  =      1528.19335642
  PAW double counting   =     61029.62393564   -60421.02399623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.17173461
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78854428 eV

  energy without entropy =    -1020.78854428  energy(sigma->0) =    -1020.78854428
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2954
    SETDIJ:  cpu time      3.7035: real time      3.7054
     EDDAV:  cpu time     26.7405: real time     26.7578
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8054: real time     30.8376

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1169422E-04  (-0.7247741E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3712919 magnetization      -0.0604833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.92084096
  -exchange      EXHF   =      2069.21131903
  -V(xc)+E(xc)   XCENC  =      1528.19421407
  PAW double counting   =     61029.63541848   -60421.03589127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.16911290
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78855597 eV

  energy without entropy =    -1020.78855597  energy(sigma->0) =    -1020.78855597
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2948
    SETDIJ:  cpu time      3.7037: real time      3.7057
     EDDAV:  cpu time     26.8103: real time     26.8289
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8720: real time     30.9083

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.5279565E-05  (-0.8906820E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3707884 magnetization      -0.0602534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.92522661
  -exchange      EXHF   =      2069.21182589
  -V(xc)+E(xc)   XCENC  =      1528.19438287
  PAW double counting   =     61029.66048013   -60421.06305100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.16331010
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78856125 eV

  energy without entropy =    -1020.78856125  energy(sigma->0) =    -1020.78856125
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2966: real time      0.2968
    SETDIJ:  cpu time      3.7044: real time      3.7063
     EDDAV:  cpu time     26.9691: real time     26.9887
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.0490: real time     31.0708

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7372623E-05  (-0.6425113E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3707481 magnetization      -0.0602656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.93083527
  -exchange      EXHF   =      2069.21031561
  -V(xc)+E(xc)   XCENC  =      1528.19397863
  PAW double counting   =     61029.68540844   -60421.09018731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.15358630
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78856862 eV

  energy without entropy =    -1020.78856862  energy(sigma->0) =    -1020.78856862
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2964
    SETDIJ:  cpu time      3.7708: real time      3.7727
     EDDAV:  cpu time     26.6629: real time     26.6821
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7954: real time     30.8307

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.6021635E-05  (-0.4472733E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3710164 magnetization      -0.0602759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.93755408
  -exchange      EXHF   =      2069.20912962
  -V(xc)+E(xc)   XCENC  =      1528.19380156
  PAW double counting   =     61029.69448191   -60421.10005877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.14471245
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78857464 eV

  energy without entropy =    -1020.78857464  energy(sigma->0) =    -1020.78857464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2960
    SETDIJ:  cpu time      3.7059: real time      3.7077
     EDDAV:  cpu time     26.4913: real time     26.5087
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.5716: real time     30.5910

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.4394665E-05  (-0.3320864E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3709695 magnetization      -0.0600315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.94236934
  -exchange      EXHF   =      2069.21026562
  -V(xc)+E(xc)   XCENC  =      1528.19426754
  PAW double counting   =     61029.70228125   -60421.10765721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.14170448
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78857904 eV

  energy without entropy =    -1020.78857904  energy(sigma->0) =    -1020.78857904
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2957
    SETDIJ:  cpu time      3.7024: real time      3.7042
     EDDAV:  cpu time     26.3170: real time     26.3354
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.3806: real time     30.4154

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.5528298E-05  (-0.3434570E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3706006 magnetization      -0.0597439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.94675846
  -exchange      EXHF   =      2069.21216010
  -V(xc)+E(xc)   XCENC  =      1528.19482334
  PAW double counting   =     61029.71465887   -60421.12035205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.13945393
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78858457 eV

  energy without entropy =    -1020.78858457  energy(sigma->0) =    -1020.78858457
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2958
    SETDIJ:  cpu time      3.7045: real time      3.7063
     EDDAV:  cpu time     26.5935: real time     26.6124
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.6583: real time     30.6936

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.3003412E-05  (-0.4055419E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3703180 magnetization      -0.0596344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.94940801
  -exchange      EXHF   =      2069.21214375
  -V(xc)+E(xc)   XCENC  =      1528.19487412
  PAW double counting   =     61029.73135114   -60421.13837616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.13550999
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78858757 eV

  energy without entropy =    -1020.78858757  energy(sigma->0) =    -1020.78858757
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2958
    SETDIJ:  cpu time      3.7769: real time      3.7782
     EDDAV:  cpu time     26.4316: real time     26.4498
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.4898: real time     30.5251

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.4133584E-05  (-0.2850739E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.3703180 magnetization      -0.0596344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55095.81662043
  -Hartree energ DENC   =    -10730.95176629
  -exchange      EXHF   =      2069.21076954
  -V(xc)+E(xc)   XCENC  =      1528.19454006
  PAW double counting   =     61029.74286754   -60421.15115811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.13018201
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.78859170 eV

  energy without entropy =    -1020.78859170  energy(sigma->0) =    -1020.78859170
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6427       2 -73.7156       3 -73.6418       4 -73.6794       5 -73.7086
       6 -73.7535       7 -73.6626       8 -73.6927       9 -73.5118      10 -73.7141
      11 -73.6368      12 -73.5824      13 -73.5692      14 -73.6878      15 -73.7074
      16 -73.6859      17 -69.8691      18 -73.6413      19 -73.6403      20 -73.4403
      21 -70.7002      22 -73.6093      23 -73.6674      24 -73.6313      25 -73.6170
      26 -73.6765      27 -73.6970      28 -73.6291      29 -73.6413      30 -73.6811
      31 -73.6001      32 -73.6999      33 -61.2351      34 -61.1721      35 -61.3212
      36 -61.1745      37 -61.3625      38 -61.3031      39 -61.0428      40 -61.2831
      41 -61.2592      42 -61.3723      43 -61.3249      44 -61.2070      45 -61.2570
      46 -61.2344      47 -61.1827      48 -61.1190      49 -61.1452      50 -61.3102
      51 -61.3217      52 -61.1948      53 -61.2798      54 -61.3962      55 -61.3246
      56 -61.3307      57 -61.2188      58 -61.3640      59 -61.1690      60 -61.2391
      61 -61.2172      62 -61.2437      63 -61.2891      64 -61.5308      65 -61.3579
      66 -61.1476      67 -61.2724      68 -61.2189      69 -61.3527      70 -61.3005
      71 -61.2121      72 -61.0907      73 -61.2960      74 -61.1824      75 -61.1891
      76 -61.2294      77 -61.2829      78 -61.2906      79 -61.2446      80 -61.0194
      81 -61.1318      82 -61.4474      83 -61.0462      84 -61.2554      85 -61.1773
      86 -61.1971      87 -61.2436      88 -61.3122      89 -61.2873      90 -61.3540
      91 -61.1962      92 -61.2763      93 -61.3548      94 -61.1958      95 -61.3610



 E-fermi :   7.9017     XC(G=0):  -9.3688     alpha+bet :-16.8580

 Fermi energy:         8.0756745173

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5329      1.00000
      2     -30.4075      1.00000
      3     -30.3941      1.00000
      4     -30.3857      1.00000
      5     -30.3796      1.00000
      6     -30.3599      1.00000
      7     -30.3534      1.00000
      8     -30.3261      1.00000
      9     -30.3210      1.00000
     10     -30.3117      1.00000
     11     -30.3061      1.00000
     12     -30.3039      1.00000
     13     -30.2957      1.00000
     14     -30.2924      1.00000
     15     -30.2840      1.00000
     16     -30.2800      1.00000
     17     -30.2754      1.00000
     18     -30.2662      1.00000
     19     -30.2646      1.00000
     20     -30.2551      1.00000
     21     -30.2361      1.00000
     22     -30.2323      1.00000
     23     -30.2289      1.00000
     24     -30.2164      1.00000
     25     -30.2114      1.00000
     26     -30.2007      1.00000
     27     -30.1840      1.00000
     28     -30.1816      1.00000
     29     -30.1614      1.00000
     30     -30.1445      1.00000
     31     -28.7275      1.00000
     32     -27.9694      1.00000
     33     -16.0952      1.00000
     34     -16.0559      1.00000
     35     -16.0499      1.00000
     36     -15.7684      1.00000
     37     -15.7030      1.00000
     38     -15.6937      1.00000
     39     -15.6850      1.00000
     40     -15.4161      1.00000
     41     -15.3300      1.00000
     42     -15.3235      1.00000
     43     -15.3077      1.00000
     44     -15.2856      1.00000
     45     -15.2796      1.00000
     46     -15.2639      1.00000
     47     -15.2519      1.00000
     48     -15.2366      1.00000
     49     -15.2213      1.00000
     50     -15.2035      1.00000
     51     -15.2010      1.00000
     52     -15.1779      1.00000
     53     -15.1733      1.00000
     54     -15.1668      1.00000
     55     -15.1612      1.00000
     56     -15.1316      1.00000
     57     -15.1187      1.00000
     58     -15.1125      1.00000
     59     -15.0987      1.00000
     60     -15.0892      1.00000
     61     -15.0801      1.00000
     62     -15.0573      1.00000
     63     -15.0517      1.00000
     64     -15.0126      1.00000
     65     -14.9822      1.00000
     66     -14.9261      1.00000
     67     -14.9017      1.00000
     68     -14.8691      1.00000
     69     -14.5901      1.00000
     70     -14.4609      1.00000
     71     -14.4253      1.00000
     72     -14.4104      1.00000
     73     -14.3831      1.00000
     74     -14.3673      1.00000
     75     -14.3463      1.00000
     76     -14.3052      1.00000
     77     -14.2996      1.00000
     78     -14.2872      1.00000
     79     -14.2727      1.00000
     80     -14.2597      1.00000
     81     -13.8782      1.00000
     82     -13.2808      1.00000
     83     -13.2039      1.00000
     84     -13.1830      1.00000
     85     -13.1674      1.00000
     86     -13.1661      1.00000
     87     -13.1413      1.00000
     88     -13.0997      1.00000
     89     -12.9587      1.00000
     90     -12.8233      1.00000
     91     -12.7961      1.00000
     92     -12.7848      1.00000
     93     -12.7599      1.00000
     94     -12.7432      1.00000
     95     -12.4051      1.00000
     96     -12.0700      1.00000
     97     -12.0493      1.00000
     98     -12.0381      1.00000
     99     -12.0341      1.00000
    100     -12.0247      1.00000
    101     -12.0137      1.00000
    102     -12.0018      1.00000
    103     -11.9620      1.00000
    104     -11.9509      1.00000
    105     -11.9335      1.00000
    106     -11.9151      1.00000
    107     -11.8989      1.00000
    108     -11.7120      1.00000
    109     -11.7053      1.00000
    110     -11.6976      1.00000
    111     -11.6894      1.00000
    112     -11.6859      1.00000
    113     -11.6683      1.00000
    114     -11.6645      1.00000
    115     -11.6594      1.00000
    116     -11.6455      1.00000
    117     -11.6400      1.00000
    118     -11.6362      1.00000
    119     -11.6315      1.00000
    120     -11.6246      1.00000
    121     -11.6187      1.00000
    122     -11.6164      1.00000
    123     -11.6099      1.00000
    124     -11.6043      1.00000
    125     -11.5955      1.00000
    126     -11.5934      1.00000
    127     -11.5858      1.00000
    128     -11.5793      1.00000
    129     -11.5733      1.00000
    130     -11.5713      1.00000
    131     -11.5631      1.00000
    132     -11.5548      1.00000
    133     -11.5513      1.00000
    134     -11.4050      1.00000
    135     -11.3932      1.00000
    136     -11.3816      1.00000
    137     -11.3439      1.00000
    138     -11.1695      1.00000
    139     -11.1129      1.00000
    140     -10.9720      1.00000
    141     -10.9202      1.00000
    142     -10.7897      1.00000
    143     -10.4405      1.00000
    144     -10.0865      1.00000
    145     -10.0766      1.00000
    146     -10.0577      1.00000
    147     -10.0434      1.00000
    148     -10.0282      1.00000
    149      -9.9901      1.00000
    150      -9.9664      1.00000
    151      -9.9600      1.00000
    152      -9.9314      1.00000
    153      -9.9139      1.00000
    154      -9.8498      1.00000
    155      -9.6988      1.00000
    156      -9.6056      1.00000
    157      -9.5822      1.00000
    158      -9.5724      1.00000
    159      -9.5523      1.00000
    160      -9.5388      1.00000
    161      -9.5291      1.00000
    162      -9.5114      1.00000
    163      -9.5026      1.00000
    164      -9.4799      1.00000
    165      -9.4154      1.00000
    166      -9.4002      1.00000
    167      -9.3757      1.00000
    168      -9.3690      1.00000
    169      -9.3506      1.00000
    170      -9.3433      1.00000
    171      -9.3101      1.00000
    172      -9.3024      1.00000
    173      -9.2887      1.00000
    174      -9.2496      1.00000
    175      -9.2405      1.00000
    176      -9.2371      1.00000
    177      -9.2185      1.00000
    178      -9.1826      1.00000
    179      -9.0440      1.00000
    180      -9.0132      1.00000
    181      -9.0046      1.00000
    182      -8.8882      1.00000
    183      -8.8674      1.00000
    184      -8.7950      1.00000
    185      -8.6163      1.00000
    186      -8.4332      1.00000
    187      -8.4257      1.00000
    188      -8.4172      1.00000
    189      -7.7929      1.00000
    190      -7.6847      1.00000
    191      -7.6649      1.00000
    192       0.2585      1.00000
    193       0.2667      1.00000
    194       0.2686      1.00000
    195       0.2729      1.00000
    196       0.2739      1.00000
    197       0.2795      1.00000
    198       1.1641      1.00000
    199       1.1707      1.00000
    200       1.2075      1.00000
    201       1.2174      1.00000
    202       1.2222      1.00000
    203       1.2384      1.00000
    204       1.2402      1.00000
    205       1.2550      1.00000
    206       1.2652      1.00000
    207       1.2805      1.00000
    208       1.2836      1.00000
    209       1.2912      1.00000
    210       1.3202      1.00000
    211       1.3300      1.00000
    212       1.3395      1.00000
    213       1.3513      1.00000
    214       1.3588      1.00000
    215       1.3623      1.00000
    216       1.3653      1.00000
    217       1.3690      1.00000
    218       1.3888      1.00000
    219       1.4013      1.00000
    220       1.4371      1.00000
    221       1.4584      1.00000
    222       1.4630      1.00000
    223       1.4789      1.00000
    224       1.5632      1.00000
    225       1.5920      1.00000
    226       1.6128      1.00000
    227       1.6292      1.00000
    228       1.6296      1.00000
    229       1.6436      1.00000
    230       1.6485      1.00000
    231       1.6595      1.00000
    232       1.6645      1.00000
    233       1.6722      1.00000
    234       1.6780      1.00000
    235       1.6811      1.00000
    236       1.6842      1.00000
    237       1.6925      1.00000
    238       1.7053      1.00000
    239       1.7086      1.00000
    240       1.7190      1.00000
    241       1.7243      1.00000
    242       1.7566      1.00000
    243       1.7732      1.00000
    244       1.7863      1.00000
    245       1.8006      1.00000
    246       1.8098      1.00000
    247       1.8401      1.00000
    248       1.8778      1.00000
    249       1.9013      1.00000
    250       1.9106      1.00000
    251       1.9763      1.00000
    252       1.9913      1.00000
    253       1.9964      1.00000
    254       2.0165      1.00000
    255       2.0184      1.00000
    256       2.0291      1.00000
    257       2.0845      1.00000
    258       2.1109      1.00000
    259       2.1311      1.00000
    260       2.1453      1.00000
    261       2.1712      1.00000
    262       2.1864      1.00000
    263       2.2324      1.00000
    264       2.2435      1.00000
    265       2.2459      1.00000
    266       2.4892      1.00000
    267       2.4987      1.00000
    268       2.5032      1.00000
    269       2.5121      1.00000
    270       2.5196      1.00000
    271       2.5289      1.00000
    272       2.5440      1.00000
    273       2.5458      1.00000
    274       2.5657      1.00000
    275       2.6689      1.00000
    276       2.7136      1.00000
    277       2.7319      1.00000
    278       2.8644      1.00000
    279       2.9620      1.00000
    280       2.9736      1.00000
    281       2.9809      1.00000
    282       2.9916      1.00000
    283       3.0061      1.00000
    284       3.0151      1.00000
    285       3.0310      1.00000
    286       3.0471      1.00000
    287       3.0988      1.00000
    288       3.1246      1.00000
    289       3.1347      1.00000
    290       3.1415      1.00000
    291       3.1569      1.00000
    292       3.1851      1.00000
    293       3.1974      1.00000
    294       3.2075      1.00000
    295       3.2116      1.00000
    296       3.2246      1.00000
    297       3.2338      1.00000
    298       3.2522      1.00000
    299       3.2577      1.00000
    300       3.2719      1.00000
    301       3.2887      1.00000
    302       3.2947      1.00000
    303       3.2962      1.00000
    304       3.3108      1.00000
    305       3.3202      1.00000
    306       3.3458      1.00000
    307       3.3555      1.00000
    308       3.3609      1.00000
    309       3.3727      1.00000
    310       3.3839      1.00000
    311       3.3880      1.00000
    312       3.4042      1.00000
    313       3.4242      1.00000
    314       3.4517      1.00000
    315       3.4687      1.00000
    316       3.4717      1.00000
    317       3.4839      1.00000
    318       3.5263      1.00000
    319       3.5349      1.00000
    320       3.5439      1.00000
    321       3.5564      1.00000
    322       3.5736      1.00000
    323       3.5816      1.00000
    324       3.5960      1.00000
    325       3.6041      1.00000
    326       3.6098      1.00000
    327       3.6722      1.00000
    328       3.7215      1.00000
    329       3.7265      1.00000
    330       3.7562      1.00000
    331       3.7598      1.00000
    332       3.7742      1.00000
    333       3.7809      1.00000
    334       3.8051      1.00000
    335       3.8453      1.00000
    336       3.8548      1.00000
    337       3.8575      1.00000
    338       3.8608      1.00000
    339       3.8686      1.00000
    340       3.8785      1.00000
    341       3.8818      1.00000
    342       3.8892      1.00000
    343       3.9015      1.00000
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    349       3.9546      1.00000
    350       3.9681      1.00000
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    355       4.1006      1.00000
    356       4.1213      1.00000
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    358       4.3535      1.00000
    359       4.3836      1.00000
    360       4.3920      1.00000
    361       4.4117      1.00000
    362       4.4223      1.00000
    363       4.4316      1.00000
    364       4.4532      1.00000
    365       4.4630      1.00000
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    368       4.4948      1.00000
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    464       8.9890      0.00000
 Fermi energy:         7.9016775867

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5320      1.00000
      2     -30.4059      1.00000
      3     -30.3947      1.00000
      4     -30.3839      1.00000
      5     -30.3796      1.00000
      6     -30.3598      1.00000
      7     -30.3518      1.00000
      8     -30.3267      1.00000
      9     -30.3206      1.00000
     10     -30.3117      1.00000
     11     -30.3062      1.00000
     12     -30.3016      1.00000
     13     -30.2951      1.00000
     14     -30.2906      1.00000
     15     -30.2831      1.00000
     16     -30.2764      1.00000
     17     -30.2707      1.00000
     18     -30.2640      1.00000
     19     -30.2600      1.00000
     20     -30.2482      1.00000
     21     -30.2321      1.00000
     22     -30.2306      1.00000
     23     -30.2223      1.00000
     24     -30.2162      1.00000
     25     -30.2015      1.00000
     26     -30.1863      1.00000
     27     -30.1804      1.00000
     28     -30.1784      1.00000
     29     -30.1501      1.00000
     30     -30.1431      1.00000
     31     -28.4073      1.00000
     32     -28.3766      1.00000
     33     -16.0945      1.00000
     34     -16.0560      1.00000
     35     -16.0499      1.00000
     36     -15.7677      1.00000
     37     -15.7025      1.00000
     38     -15.6936      1.00000
     39     -15.6854      1.00000
     40     -15.4133      1.00000
     41     -15.3292      1.00000
     42     -15.3227      1.00000
     43     -15.3073      1.00000
     44     -15.2853      1.00000
     45     -15.2789      1.00000
     46     -15.2627      1.00000
     47     -15.2515      1.00000
     48     -15.2365      1.00000
     49     -15.2215      1.00000
     50     -15.2041      1.00000
     51     -15.2013      1.00000
     52     -15.1774      1.00000
     53     -15.1729      1.00000
     54     -15.1663      1.00000
     55     -15.1606      1.00000
     56     -15.1316      1.00000
     57     -15.1182      1.00000
     58     -15.1120      1.00000
     59     -15.0997      1.00000
     60     -15.0890      1.00000
     61     -15.0808      1.00000
     62     -15.0564      1.00000
     63     -15.0520      1.00000
     64     -15.0118      1.00000
     65     -14.9820      1.00000
     66     -14.9307      1.00000
     67     -14.8984      1.00000
     68     -14.8676      1.00000
     69     -14.5873      1.00000
     70     -14.4601      1.00000
     71     -14.4252      1.00000
     72     -14.4106      1.00000
     73     -14.3822      1.00000
     74     -14.3666      1.00000
     75     -14.3456      1.00000
     76     -14.3065      1.00000
     77     -14.2980      1.00000
     78     -14.2892      1.00000
     79     -14.2713      1.00000
     80     -14.2597      1.00000
     81     -13.8734      1.00000
     82     -13.2819      1.00000
     83     -13.2055      1.00000
     84     -13.1847      1.00000
     85     -13.1680      1.00000
     86     -13.1673      1.00000
     87     -13.1416      1.00000
     88     -13.1000      1.00000
     89     -12.9586      1.00000
     90     -12.8260      1.00000
     91     -12.7976      1.00000
     92     -12.7853      1.00000
     93     -12.7607      1.00000
     94     -12.7428      1.00000
     95     -12.4062      1.00000
     96     -12.0700      1.00000
     97     -12.0501      1.00000
     98     -12.0374      1.00000
     99     -12.0322      1.00000
    100     -12.0241      1.00000
    101     -12.0120      1.00000
    102     -11.9975      1.00000
    103     -11.9576      1.00000
    104     -11.9477      1.00000
    105     -11.9315      1.00000
    106     -11.9140      1.00000
    107     -11.8969      1.00000
    108     -11.7100      1.00000
    109     -11.7037      1.00000
    110     -11.6963      1.00000
    111     -11.6881      1.00000
    112     -11.6826      1.00000
    113     -11.6669      1.00000
    114     -11.6622      1.00000
    115     -11.6575      1.00000
    116     -11.6436      1.00000
    117     -11.6385      1.00000
    118     -11.6347      1.00000
    119     -11.6295      1.00000
    120     -11.6225      1.00000
    121     -11.6177      1.00000
    122     -11.6156      1.00000
    123     -11.6081      1.00000
    124     -11.6028      1.00000
    125     -11.5927      1.00000
    126     -11.5918      1.00000
    127     -11.5851      1.00000
    128     -11.5779      1.00000
    129     -11.5720      1.00000
    130     -11.5661      1.00000
    131     -11.5622      1.00000
    132     -11.5534      1.00000
    133     -11.5475      1.00000
    134     -11.3961      1.00000
    135     -11.3845      1.00000
    136     -11.3658      1.00000
    137     -11.3480      1.00000
    138     -11.1187      1.00000
    139     -11.0718      1.00000
    140     -11.0141      1.00000
    141     -10.9807      1.00000
    142     -10.8031      1.00000
    143     -10.4487      1.00000
    144     -10.0854      1.00000
    145     -10.0742      1.00000
    146     -10.0568      1.00000
    147     -10.0406      1.00000
    148     -10.0233      1.00000
    149      -9.9827      1.00000
    150      -9.9614      1.00000
    151      -9.9483      1.00000
    152      -9.9416      1.00000
    153      -9.9322      1.00000
    154      -9.8470      1.00000
    155      -9.7066      1.00000
    156      -9.6043      1.00000
    157      -9.5816      1.00000
    158      -9.5736      1.00000
    159      -9.5510      1.00000
    160      -9.5372      1.00000
    161      -9.5283      1.00000
    162      -9.5127      1.00000
    163      -9.5010      1.00000
    164      -9.4796      1.00000
    165      -9.4171      1.00000
    166      -9.4035      1.00000
    167      -9.3793      1.00000
    168      -9.3742      1.00000
    169      -9.3513      1.00000
    170      -9.3432      1.00000
    171      -9.3100      1.00000
    172      -9.3023      1.00000
    173      -9.2855      1.00000
    174      -9.2500      1.00000
    175      -9.2358      1.00000
    176      -9.2343      1.00000
    177      -9.2188      1.00000
    178      -9.1830      1.00000
    179      -9.0327      1.00000
    180      -9.0275      1.00000
    181      -9.0191      1.00000
    182      -8.9127      1.00000
    183      -8.8875      1.00000
    184      -8.8150      1.00000
    185      -8.6234      1.00000
    186      -8.4450      1.00000
    187      -8.4328      1.00000
    188      -8.4087      1.00000
    189      -7.7884      1.00000
    190      -7.6869      1.00000
    191      -7.6720      1.00000
    192       0.2572      1.00000
    193       0.2667      1.00000
    194       0.2688      1.00000
    195       0.2724      1.00000
    196       0.2734      1.00000
    197       0.2791      1.00000
    198       1.1631      1.00000
    199       1.1700      1.00000
    200       1.2067      1.00000
    201       1.2161      1.00000
    202       1.2221      1.00000
    203       1.2382      1.00000
    204       1.2394      1.00000
    205       1.2545      1.00000
    206       1.2648      1.00000
    207       1.2800      1.00000
    208       1.2828      1.00000
    209       1.2906      1.00000
    210       1.3193      1.00000
    211       1.3293      1.00000
    212       1.3388      1.00000
    213       1.3508      1.00000
    214       1.3583      1.00000
    215       1.3621      1.00000
    216       1.3653      1.00000
    217       1.3687      1.00000
    218       1.3881      1.00000
    219       1.4016      1.00000
    220       1.4351      1.00000
    221       1.4581      1.00000
    222       1.4629      1.00000
    223       1.4783      1.00000
    224       1.5628      1.00000
    225       1.5917      1.00000
    226       1.6137      1.00000
    227       1.6278      1.00000
    228       1.6307      1.00000
    229       1.6429      1.00000
    230       1.6484      1.00000
    231       1.6593      1.00000
    232       1.6636      1.00000
    233       1.6711      1.00000
    234       1.6777      1.00000
    235       1.6815      1.00000
    236       1.6836      1.00000
    237       1.6922      1.00000
    238       1.7047      1.00000
    239       1.7071      1.00000
    240       1.7190      1.00000
    241       1.7243      1.00000
    242       1.7563      1.00000
    243       1.7731      1.00000
    244       1.7857      1.00000
    245       1.7991      1.00000
    246       1.8100      1.00000
    247       1.8417      1.00000
    248       1.8774      1.00000
    249       1.9005      1.00000
    250       1.9100      1.00000
    251       1.9752      1.00000
    252       1.9907      1.00000
    253       1.9960      1.00000
    254       2.0153      1.00000
    255       2.0171      1.00000
    256       2.0286      1.00000
    257       2.0800      1.00000
    258       2.1093      1.00000
    259       2.1308      1.00000
    260       2.1480      1.00000
    261       2.1712      1.00000
    262       2.1865      1.00000
    263       2.2308      1.00000
    264       2.2417      1.00000
    265       2.2457      1.00000
    266       2.4884      1.00000
    267       2.4979      1.00000
    268       2.5041      1.00000
    269       2.5122      1.00000
    270       2.5205      1.00000
    271       2.5285      1.00000
    272       2.5435      1.00000
    273       2.5456      1.00000
    274       2.5654      1.00000
    275       2.6684      1.00000
    276       2.7134      1.00000
    277       2.7312      1.00000
    278       2.8670      1.00000
    279       2.9615      1.00000
    280       2.9731      1.00000
    281       2.9800      1.00000
    282       2.9913      1.00000
    283       3.0050      1.00000
    284       3.0147      1.00000
    285       3.0308      1.00000
    286       3.0471      1.00000
    287       3.0996      1.00000
    288       3.1248      1.00000
    289       3.1342      1.00000
    290       3.1407      1.00000
    291       3.1559      1.00000
    292       3.1844      1.00000
    293       3.1944      1.00000
    294       3.2059      1.00000
    295       3.2114      1.00000
    296       3.2225      1.00000
    297       3.2338      1.00000
    298       3.2523      1.00000
    299       3.2580      1.00000
    300       3.2710      1.00000
    301       3.2892      1.00000
    302       3.2954      1.00000
    303       3.2966      1.00000
    304       3.3110      1.00000
    305       3.3190      1.00000
    306       3.3446      1.00000
    307       3.3538      1.00000
    308       3.3604      1.00000
    309       3.3734      1.00000
    310       3.3817      1.00000
    311       3.3876      1.00000
    312       3.4030      1.00000
    313       3.4234      1.00000
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    327       3.6701      1.00000
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    333       3.7805      1.00000
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    350       3.9663      1.00000
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    458       8.9673      0.00000
    459       8.9708      0.00000
    460       8.9743      0.00000
    461       8.9788      0.00000
    462       8.9804      0.00000
    463       8.9825      0.00000
    464       8.9920      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.752 -16.329   0.005   0.005   0.011  -0.003  -0.002  -0.008
-16.329   8.074  -0.002  -0.002  -0.005   0.002   0.002   0.004
  0.005  -0.002  10.589   0.003  -0.002  -5.313  -0.003   0.003
  0.005  -0.002   0.003  10.589   0.002  -0.003  -5.313  -0.002
  0.011  -0.005  -0.002   0.002  10.588   0.003  -0.002  -5.313
 -0.003   0.002  -5.313  -0.003   0.003  14.042   0.002  -0.003
 -0.002   0.002  -0.003  -5.313  -0.002   0.002  14.042   0.001
 -0.008   0.004   0.003  -0.002  -5.313  -0.003   0.001  14.043
 -0.002   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.002  -0.001   0.002   0.001   0.000  -0.001  -0.001  -0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.001  -0.001   0.001
  0.001  -0.001   0.000   0.003   0.002  -0.000  -0.002  -0.001
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.003   0.003   0.000   0.002
 -0.004   0.002  -0.003  -0.003  -0.000   0.001   0.001   0.000
 -0.000   0.000   0.002  -0.003   0.004  -0.001   0.001  -0.002
 -0.003   0.001  -0.000  -0.006  -0.003   0.000   0.004   0.001
  0.000  -0.000   0.003   0.000  -0.006  -0.002   0.000   0.004
  0.001  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000  -0.000  -0.002   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.000   0.001
 -0.001   0.001   0.000  -0.000  -0.011   0.000   0.000   0.003
  0.001  -0.000   0.012   0.001  -0.001  -0.003  -0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000  -0.000  -0.002   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.000   0.001
 -0.001   0.001   0.001  -0.000  -0.011   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.752 -16.328   0.005   0.005   0.011  -0.003  -0.002  -0.008
-16.328   8.074  -0.002  -0.002  -0.005   0.002   0.002   0.004
  0.005  -0.002  10.589   0.003  -0.002  -5.313  -0.003   0.003
  0.005  -0.002   0.003  10.589   0.002  -0.003  -5.313  -0.002
  0.011  -0.005  -0.002   0.002  10.588   0.003  -0.002  -5.313
 -0.003   0.002  -5.313  -0.003   0.003  14.042   0.002  -0.003
 -0.002   0.002  -0.003  -5.313  -0.002   0.002  14.042   0.001
 -0.008   0.004   0.003  -0.002  -5.313  -0.003   0.001  14.043
 -0.002   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.002  -0.001   0.002   0.001   0.000  -0.001  -0.001  -0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.001  -0.001   0.001
  0.001  -0.001   0.000   0.003   0.002  -0.000  -0.002  -0.001
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.003   0.003   0.000   0.002
 -0.004   0.002  -0.003  -0.003  -0.000   0.001   0.001   0.000
 -0.000   0.000   0.002  -0.003   0.004  -0.001   0.001  -0.002
 -0.003   0.001  -0.000  -0.006  -0.003   0.000   0.004   0.001
 -0.000  -0.000   0.003   0.000  -0.006  -0.002   0.000   0.004
  0.001  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000  -0.000  -0.002   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.000   0.001
 -0.001   0.001   0.001  -0.000  -0.011   0.000   0.000   0.003
  0.001  -0.000   0.012   0.001  -0.001  -0.003  -0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.001  -0.000  -0.000  -0.002   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.000   0.001
 -0.001   0.001   0.001  -0.000  -0.011   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.001   0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.000
 -0.309   0.947   0.004   0.002   0.011  -0.001  -0.000  -0.004  -0.016   0.028   0.001   0.021   0.002  -0.002   0.007   0.000
  0.000   0.004   2.060   0.001  -0.000  -0.082  -0.001   0.001   0.007   0.002   0.002   0.000   0.002   0.000  -0.000   0.000
  0.001   0.002   0.001   2.060   0.001  -0.001  -0.083  -0.001   0.001   0.005  -0.000   0.007  -0.001  -0.000   0.000  -0.000
  0.001   0.011  -0.000   0.001   2.060   0.001  -0.001  -0.083   0.003   0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.001   0.018   0.001  -0.000  -0.004  -0.001  -0.001  -0.000  -0.001  -0.001  -0.000  -0.000
  0.000  -0.000  -0.001  -0.083  -0.001   0.001   0.018   0.000  -0.000  -0.002   0.001  -0.004   0.000  -0.000  -0.000   0.000
  0.000  -0.004   0.001  -0.001  -0.083  -0.000   0.000   0.018  -0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.016   0.007   0.001   0.003  -0.004  -0.000  -0.002   0.769   0.024   0.001   0.032  -0.008   0.151   0.006   0.000
  0.000   0.028   0.002   0.005   0.000  -0.001  -0.002  -0.000   0.024   0.767   0.005  -0.014   0.003   0.006   0.150   0.001
  0.000   0.001   0.002  -0.000  -0.000  -0.001   0.001   0.000   0.001   0.005   0.265  -0.008  -0.001   0.000   0.001   0.047
 -0.000   0.021   0.000   0.007   0.001  -0.000  -0.004  -0.000   0.032  -0.014  -0.008   0.771  -0.000   0.007  -0.002  -0.002
 -0.000   0.002   0.002  -0.001   0.000  -0.001   0.000   0.000  -0.008   0.003  -0.001  -0.000   0.267  -0.002   0.000  -0.000
 -0.001  -0.002   0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.151   0.006   0.000   0.007  -0.002   0.031   0.001   0.000
  0.001   0.007  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.006   0.150   0.001  -0.002   0.000   0.001   0.031   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.047  -0.002  -0.000   0.000   0.000   0.009
  0.000   0.005  -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.007  -0.002  -0.002   0.151   0.000   0.002  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000   0.000   0.048  -0.000   0.000  -0.000
 -0.000   0.047   0.253   0.014  -0.023  -0.162  -0.012   0.010   0.045  -0.002  -0.004   0.024   0.022   0.009  -0.001  -0.001
 -0.000   0.008   0.019  -0.009   0.023  -0.022   0.007  -0.029   0.011   0.134   0.023   0.080   0.035   0.000   0.029   0.005
 -0.003   0.037   0.190   0.004   0.004  -0.125  -0.012   0.001   0.035  -0.015   0.025   0.022   0.003   0.007  -0.004   0.004
  0.001  -0.017  -0.005  -0.312  -0.014   0.012   0.204   0.015   0.010  -0.017   0.007  -0.060   0.008   0.003  -0.002   0.001
  0.000   0.048   0.003  -0.009   0.189   0.002  -0.000  -0.126   0.031   0.021   0.036  -0.016   0.001   0.006   0.004   0.007
  0.002  -0.010   0.012   0.007  -0.003  -0.002  -0.002  -0.001   0.030   0.028   0.001  -0.004   0.008   0.006   0.006   0.000
  0.001  -0.068   0.006  -0.009  -0.240   0.000   0.009   0.160   0.006   0.025   0.012  -0.011   0.033   0.002   0.005   0.002
  0.001  -0.052  -0.320  -0.018   0.029   0.185   0.013  -0.012  -0.051   0.000   0.004  -0.027  -0.025  -0.010   0.001   0.001
  0.000  -0.011  -0.025   0.015  -0.031   0.025  -0.009   0.032  -0.016  -0.146  -0.025  -0.088  -0.039  -0.001  -0.031  -0.005
  0.004  -0.042  -0.241  -0.007  -0.003   0.143   0.014  -0.002  -0.040   0.016  -0.028  -0.024  -0.004  -0.008   0.004  -0.005
 -0.001   0.021   0.008   0.396   0.019  -0.013  -0.233  -0.017  -0.010   0.020  -0.008   0.067  -0.009  -0.003   0.003  -0.001
  0.000  -0.054  -0.002   0.010  -0.241  -0.002   0.000   0.144  -0.034  -0.024  -0.039   0.016  -0.000  -0.007  -0.005  -0.007
 -0.002   0.011  -0.014  -0.008   0.004   0.002   0.002   0.001  -0.033  -0.031  -0.002   0.005  -0.009  -0.007  -0.006  -0.000
 -0.001   0.077  -0.008   0.012   0.305   0.000  -0.010  -0.183  -0.007  -0.026  -0.013   0.014  -0.037  -0.002  -0.006  -0.002
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -32.51     10.97
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.950   0.784   9.613
    2        2.032   5.846   0.947   0.782   9.606
    3        2.032   5.846   0.948   0.784   9.610
    4        2.031   5.846   0.942   0.780   9.600
    5        2.031   5.844   0.936   0.777   9.588
    6        2.031   5.844   0.939   0.779   9.593
    7        2.032   5.846   0.946   0.782   9.606
    8        2.032   5.845   0.945   0.781   9.602
    9        2.040   5.837   1.002   0.813   9.691
   10        2.031   5.845   0.941   0.780   9.597
   11        2.031   5.844   0.933   0.777   9.585
   12        2.031   5.845   0.939   0.779   9.594
   13        2.032   5.846   0.941   0.780   9.599
   14        2.032   5.846   0.944   0.784   9.606
   15        2.031   5.846   0.943   0.784   9.604
   16        2.031   5.844   0.938   0.780   9.594
   17        2.073   5.811   0.738   1.181   9.803
   18        2.031   5.844   0.941   0.783   9.600
   19        2.032   5.847   0.947   0.783   9.609
   20        2.040   5.833   0.991   0.819   9.684
   21        2.063   5.828   0.847   1.070   9.808
   22        2.031   5.846   0.942   0.783   9.602
   23        2.032   5.846   0.947   0.783   9.608
   24        2.031   5.844   0.935   0.777   9.587
   25        2.032   5.847   0.947   0.785   9.610
   26        2.032   5.846   0.944   0.784   9.606
   27        2.031   5.845   0.937   0.779   9.592
   28        2.031   5.845   0.943   0.782   9.601
   29        2.032   5.846   0.950   0.786   9.614
   30        2.031   5.845   0.945   0.784   9.605
   31        2.032   5.846   0.949   0.788   9.616
   32        2.031   5.845   0.939   0.781   9.596
   33        1.576   3.501   0.000   0.000   5.077
   34        1.578   3.513   0.000   0.000   5.090
   35        1.578   3.511   0.000   0.000   5.089
   36        1.578   3.517   0.000   0.000   5.096
   37        1.578   3.514   0.000   0.000   5.092
   38        1.578   3.508   0.000   0.000   5.086
   39        1.577   3.512   0.000   0.000   5.089
   40        1.577   3.508   0.000   0.000   5.085
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.512   0.000   0.000   5.090
   43        1.577   3.508   0.000   0.000   5.085
   44        1.578   3.515   0.000   0.000   5.093
   45        1.577   3.502   0.000   0.000   5.079
   46        1.577   3.506   0.000   0.000   5.083
   47        1.578   3.515   0.000   0.000   5.093
   48        1.576   3.502   0.000   0.000   5.078
   49        1.576   3.502   0.000   0.000   5.078
   50        1.576   3.502   0.000   0.000   5.078
   51        1.577   3.511   0.000   0.000   5.088
   52        1.576   3.502   0.000   0.000   5.078
   53        1.577   3.506   0.000   0.000   5.083
   54        1.578   3.511   0.000   0.000   5.089
   55        1.577   3.510   0.000   0.000   5.086
   56        1.577   3.509   0.000   0.000   5.086
   57        1.577   3.504   0.000   0.000   5.081
   58        1.578   3.513   0.000   0.000   5.091
   59        1.575   3.503   0.000   0.000   5.078
   60        1.579   3.520   0.000   0.000   5.098
   61        1.576   3.504   0.000   0.000   5.080
   62        1.576   3.503   0.000   0.000   5.080
   63        1.577   3.507   0.000   0.000   5.085
   64        1.579   3.523   0.000   0.000   5.102
   65        1.578   3.510   0.000   0.000   5.088
   66        1.576   3.500   0.000   0.000   5.076
   67        1.577   3.507   0.000   0.000   5.084
   68        1.574   3.498   0.000   0.000   5.073
   69        1.577   3.513   0.000   0.000   5.090
   70        1.577   3.507   0.000   0.000   5.085
   71        1.573   3.485   0.000   0.000   5.058
   72        1.574   3.493   0.000   0.000   5.068
   73        1.577   3.509   0.000   0.000   5.087
   74        1.577   3.506   0.000   0.000   5.083
   75        1.577   3.504   0.000   0.000   5.081
   76        1.577   3.503   0.000   0.000   5.080
   77        1.576   3.515   0.000   0.000   5.091
   78        1.577   3.508   0.000   0.000   5.085
   79        1.576   3.505   0.000   0.000   5.080
   80        1.576   3.514   0.000   0.000   5.089
   81        1.576   3.499   0.000   0.000   5.076
   82        1.578   3.519   0.000   0.000   5.097
   83        1.575   3.494   0.000   0.000   5.069
   84        1.578   3.522   0.000   0.000   5.100
   85        1.576   3.503   0.000   0.000   5.079
   86        1.577   3.502   0.000   0.000   5.078
   87        1.577   3.504   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.510   0.000   0.000   5.087
   90        1.578   3.512   0.000   0.000   5.090
   91        1.577   3.504   0.000   0.000   5.081
   92        1.577   3.508   0.000   0.000   5.085
   93        1.578   3.512   0.000   0.000   5.089
   94        1.577   3.503   0.000   0.000   5.080
   95        1.577   3.509   0.000   0.000   5.087
--------------------------------------------------
tot        164.441 407.950  29.976  25.773 628.140



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000   0.000   0.000
    2        0.000  -0.000   0.000   0.000   0.000
    3       -0.000  -0.000   0.000   0.001   0.001
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000  -0.001  -0.001
    6       -0.000   0.000   0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.000   0.000
    9        0.000  -0.000   0.005   0.050   0.055
   10        0.000  -0.000   0.000   0.001   0.001
   11       -0.000  -0.000   0.000   0.004   0.004
   12        0.000  -0.000   0.000   0.004   0.004
   13        0.000  -0.000   0.000   0.001   0.001
   14        0.000   0.000  -0.001  -0.009  -0.010
   15        0.000   0.000  -0.001  -0.009  -0.010
   16        0.000   0.000  -0.000  -0.001  -0.001
   17        0.004   0.008  -0.017  -0.884  -0.890
   18        0.000   0.000   0.000  -0.001  -0.000
   19       -0.000  -0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.008   0.090   0.098
   21       -0.002  -0.006   0.025   0.679   0.696
   22       -0.000  -0.000   0.001   0.009   0.009
   23       -0.000  -0.000   0.000   0.001   0.001
   24        0.000  -0.000   0.000   0.004   0.004
   25       -0.000  -0.000   0.001   0.009   0.009
   26        0.000   0.000  -0.001  -0.009  -0.010
   27       -0.000   0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000   0.001   0.001
   30        0.000  -0.000   0.000   0.002   0.003
   31       -0.000  -0.000   0.001   0.009   0.010
   32        0.000  -0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.003
   35       -0.000  -0.001   0.000   0.000  -0.001
   36       -0.000  -0.004   0.000   0.000  -0.004
   37       -0.000  -0.000   0.000   0.000  -0.000
   38       -0.000  -0.001   0.000   0.000  -0.001
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.003
   45        0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.001   0.000   0.000  -0.001
   47       -0.000  -0.003   0.000   0.000  -0.003
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000   0.000  -0.000
   54       -0.000  -0.001   0.000   0.000  -0.001
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.002   0.000   0.000  -0.002
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.004
   61        0.000  -0.000   0.000   0.000  -0.000
   62       -0.000  -0.000   0.000   0.000  -0.000
   63       -0.000  -0.001   0.000   0.000  -0.001
   64       -0.000  -0.002   0.000   0.000  -0.002
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.002   0.000   0.000   0.002
   69        0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.004   0.000   0.000  -0.004
   72       -0.000  -0.006   0.000   0.000  -0.006
   73       -0.000  -0.000   0.000   0.000  -0.000
   74        0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.011
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.001   0.000   0.000   0.002
   80       -0.000  -0.001   0.000   0.000  -0.001
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.003   0.000   0.000  -0.003
   83       -0.000  -0.008   0.000   0.000  -0.008
   84       -0.001  -0.011   0.000   0.000  -0.012
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.002  -0.031   0.021  -0.049  -0.056

    CHARGE:  cpu time      0.0772: real time      0.0772
    FORLOC:  cpu time      0.0181: real time      0.0181
    FORHF :  cpu time     55.5793: real time     55.6105
    FORNL :  cpu time      0.6520: real time      0.6527
    STRESS:  cpu time      1.9588: real time      1.9605
    FORCOR:  cpu time      0.2795: real time      0.2795
    FORHAR:  cpu time      0.0262: real time      0.0264
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0008: real time      0.0009

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18356.05038-18361.09927-18379.06931    12.08974    52.64084   -33.83885
  Hartree  3580.27332  3577.72381  3572.96733     4.25838    20.51938    -9.37759
  E(xc)   -2770.02210 -2770.02630 -2770.11102     0.02872     0.13028    -0.15153
  Local   -1459.12880 -1451.04789 -1429.29919   -17.06713   -72.91048    40.47452
  n-local   722.36004   722.29017   723.43722    -0.61834    -1.75378     2.30931
  augment  -574.81442  -575.02611  -574.55228     0.30384    -0.11889     1.55114
  Kinetic 15514.60878 15513.89869 15512.82358     2.42696     3.17601    -1.42517
  Fock     -979.66117  -979.34230  -979.06995    -0.76741    -1.49985    -1.49159
  -------------------------------------------------------------------------------------
  Total      37.73736    37.54290    37.29846     0.65476     0.18352    -1.94975
  in kB      48.92354    48.67143    48.35454     0.84885     0.23792    -2.52770
  external pressure =       48.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.796E+00 -.159E+02 -.996E+01   0.468E+00 0.158E+02 0.963E+01   0.345E+00 0.175E+00 0.113E+00   -.737E-03 0.511E-04 0.264E-03
   0.913E+01 -.860E+00 -.125E+02   -.913E+01 0.806E+00 0.120E+02   0.727E-01 -.126E+00 0.226E+00   0.114E-02 -.212E-03 0.221E-03
   0.159E+02 -.142E+02 -.121E+02   -.157E+02 0.140E+02 0.125E+02   -.186E+00 0.134E+00 -.239E-01   0.117E-02 0.514E-04 -.274E-03
   0.318E+01 -.699E+01 -.106E+01   -.323E+01 0.706E+01 0.119E+01   -.207E+00 0.590E-01 -.167E+00   0.646E-03 0.532E-03 0.865E-03
   -.450E+02 -.317E+02 -.391E+02   0.441E+02 0.315E+02 0.391E+02   0.733E+00 -.177E-01 -.154E-01   -.974E-03 0.294E-03 0.100E-02
   0.363E+02 0.530E+02 -.348E+02   -.362E+02 -.521E+02 0.347E+02   -.162E+00 -.892E+00 -.108E-01   -.126E-02 -.186E-03 0.919E-03
   0.367E+01 -.744E+01 -.936E+00   -.364E+01 0.746E+01 0.950E+00   -.895E-01 0.320E+00 -.135E+00   0.622E-03 0.291E-03 0.916E-03
   -.418E+02 -.472E+02 -.383E+02   0.412E+02 0.468E+02 0.379E+02   0.593E+00 0.510E+00 0.505E+00   -.101E-02 -.918E-03 -.157E-02
   0.116E+03 -.110E+03 -.111E+03   -.115E+03 0.109E+03 0.111E+03   -.899E+00 0.713E+00 0.654E+00   -.709E-03 0.191E-02 0.782E-03
   0.416E+02 0.435E+02 -.400E+02   -.413E+02 -.428E+02 0.399E+02   -.280E+00 -.635E+00 0.427E+00   -.468E-03 -.381E-03 0.140E-02
   0.294E+02 -.446E+02 0.323E+02   -.288E+02 0.440E+02 -.318E+02   -.280E+00 0.525E+00 -.357E+00   0.526E-03 -.772E-03 -.420E-03
   0.407E+02 -.258E+02 0.360E+02   -.404E+02 0.257E+02 -.353E+02   -.276E+00 0.138E-01 -.467E+00   -.758E-03 0.167E-02 -.453E-03
   0.447E+01 -.743E+01 0.652E+01   -.458E+01 0.728E+01 -.658E+01   0.559E-01 0.954E-01 0.409E-01   0.553E-03 0.684E-03 0.372E-03
   -.182E+02 -.237E+01 -.204E+02   0.185E+02 0.202E+01 0.204E+02   -.149E+00 0.282E+00 -.538E-01   0.119E-02 -.522E-03 0.149E-02
   0.792E+01 0.120E+02 -.157E+02   -.754E+01 -.123E+02 0.160E+02   -.312E+00 0.296E+00 -.171E+00   -.668E-03 -.273E-03 0.144E-02
   -.396E+02 -.272E+02 -.376E+02   0.393E+02 0.270E+02 0.372E+02   0.128E+00 -.115E+00 0.434E+00   0.636E-04 0.485E-03 -.148E-02
   -.105E+03 0.123E+03 -.115E+03   0.106E+03 -.123E+03 0.115E+03   0.491E-01 -.455E+00 0.342E+00   -.455E-03 0.181E-02 0.287E-04
   0.290E+02 0.265E+02 -.423E+02   -.288E+02 -.267E+02 0.421E+02   0.801E-02 0.367E+00 0.351E+00   -.106E-02 -.186E-02 0.960E-03
   -.559E+01 -.214E+02 -.215E+01   0.532E+01 0.212E+02 0.205E+01   -.581E-01 0.202E+00 0.220E+00   -.772E-03 -.800E-03 -.102E-02
   -.115E+03 -.107E+03 0.120E+03   0.115E+03 0.106E+03 -.118E+03   0.603E+00 0.468E+00 -.105E+01   0.907E-03 0.166E-02 -.166E-02
   0.111E+03 0.109E+03 0.106E+03   -.112E+03 -.110E+03 -.107E+03   0.281E+00 0.222E+00 0.360E+00   -.647E-03 -.276E-02 -.331E-02
   0.157E+02 0.554E+01 0.703E+00   -.162E+02 -.540E+01 -.740E+00   0.216E+00 0.165E+00 0.123E+00   -.103E-02 -.152E-02 -.834E-03
   -.666E+01 -.195E+02 0.169E+02   0.707E+01 0.194E+02 -.169E+02   -.139E+00 0.256E+00 -.148E+00   -.413E-03 -.750E-03 0.182E-02
   0.402E+02 -.317E+02 0.446E+02   -.394E+02 0.314E+02 -.444E+02   -.604E+00 0.179E+00 -.370E+00   0.540E-03 0.148E-02 -.141E-03
   0.144E+02 0.686E+01 0.154E+02   -.146E+02 -.725E+01 -.158E+02   0.915E-01 0.106E+00 0.138E+00   -.113E-02 -.754E-03 -.139E-02
   -.220E+02 0.209E+02 0.119E+02   0.221E+02 -.211E+02 -.112E+02   -.298E-01 0.123E+00 -.701E+00   0.127E-02 -.392E-03 -.491E-03
   -.412E+02 0.364E+02 0.333E+02   0.409E+02 -.359E+02 -.333E+02   0.968E-01 -.411E+00 0.585E-01   -.110E-03 0.542E-03 -.162E-02
   -.369E+02 0.362E+02 0.295E+02   0.368E+02 -.365E+02 -.297E+02   0.267E+00 0.257E+00 0.144E+00   0.769E-03 -.171E-02 -.104E-02
   -.635E+01 0.640E+01 0.134E+02   0.624E+01 -.605E+01 -.135E+02   -.126E+00 -.415E+00 0.372E-01   -.864E-03 -.191E-03 0.182E-02
   -.414E+02 0.414E+02 0.431E+02   0.410E+02 -.409E+02 -.431E+02   0.363E+00 -.556E+00 -.246E+00   0.112E-02 0.491E-03 0.883E-04
   -.265E+01 0.485E+01 0.161E+02   0.239E+01 -.494E+01 -.167E+02   0.425E+00 0.344E+00 0.269E+00   -.679E-03 -.137E-02 -.121E-02
   -.709E+00 -.121E+01 0.491E+01   0.454E+00 0.133E+01 -.497E+01   0.545E-02 0.776E-01 -.119E-01   0.657E-03 0.270E-03 0.428E-03
   -.597E+01 -.202E+01 0.412E+01   0.686E+01 0.208E+01 -.436E+01   -.658E+00 0.946E-01 0.178E-01   -.103E-04 0.467E-03 -.226E-03
   -.351E+02 0.375E+02 0.157E+02   0.360E+02 -.381E+02 -.169E+02   -.900E+00 0.539E+00 0.846E+00   0.446E-03 -.636E-03 -.930E-03
   -.358E+02 -.894E+01 0.324E+02   0.368E+02 0.997E+01 -.330E+02   -.721E+00 -.954E+00 0.321E+00   -.203E-02 0.256E-02 0.170E-02
   0.314E+02 0.310E+02 -.652E+00   -.320E+02 -.315E+02 0.917E+00   0.819E+00 0.698E+00 -.530E+00   -.433E-02 -.442E-02 0.438E-02
   0.881E+01 -.233E+01 -.648E+01   -.960E+01 0.239E+01 0.726E+01   0.747E+00 -.162E+00 -.665E+00   0.480E-03 0.234E-03 -.437E-03
   -.304E+02 -.330E+02 0.643E+01   0.305E+02 0.335E+02 -.722E+01   -.858E-01 -.370E+00 0.837E+00   -.230E-02 -.213E-02 -.306E-02
   0.280E+02 -.295E+01 0.294E+02   -.280E+02 0.316E+01 -.300E+02   0.147E+00 -.157E+00 0.733E+00   -.376E-02 0.459E-02 -.422E-02
   0.228E+01 0.730E+00 0.725E+00   -.266E+01 -.174E+00 -.797E-01   0.436E+00 -.495E+00 -.495E+00   0.112E-03 -.443E-03 -.572E-03
   -.276E+00 -.543E+01 0.439E+01   -.299E+00 0.594E+01 -.449E+01   0.462E+00 -.551E+00 0.191E+00   -.254E-03 -.204E-03 0.704E-04
   -.450E+01 -.495E+01 0.405E+00   0.518E+01 0.579E+01 -.759E+00   -.553E+00 -.732E+00 0.352E+00   0.453E-03 -.295E-03 0.534E-03
   -.178E+01 0.252E+00 -.515E+01   0.117E+01 0.293E+00 0.526E+01   0.564E+00 -.455E+00 -.188E+00   -.734E-06 -.463E-04 0.763E-03
   -.381E+02 -.147E+02 -.367E+02   0.389E+02 0.157E+02 0.373E+02   -.929E+00 -.844E+00 -.515E+00   0.473E-04 0.467E-03 0.258E-03
   0.237E+01 0.593E+01 0.308E+01   -.268E+01 -.713E+01 -.315E+01   0.194E+00 0.991E+00 -.776E-01   -.108E-03 -.574E-03 -.372E-03
   0.238E+02 -.213E+02 -.104E+02   -.236E+02 0.211E+02 0.116E+02   -.328E+00 0.319E+00 -.120E+01   0.120E-02 -.931E-03 0.104E-02
   0.279E+01 0.338E+02 0.384E+02   -.303E+01 -.346E+02 -.403E+02   0.114E-01 0.778E+00 0.160E+01   0.374E-02 -.371E-02 -.415E-02
   0.949E+01 0.626E+01 0.530E+01   -.976E+01 -.709E+01 -.497E+01   0.200E+00 0.653E+00 -.290E+00   -.196E-03 -.136E-05 -.400E-03
   -.730E+01 -.791E+01 0.274E+01   0.809E+01 0.813E+01 -.223E+01   -.573E+00 -.212E+00 -.299E+00   -.630E-04 -.180E-03 0.970E-04
   -.644E+01 -.654E+00 -.308E+01   0.720E+01 0.542E+00 0.358E+01   -.646E+00 0.249E+00 -.222E+00   0.272E-04 0.400E-03 0.557E-03
   0.869E+01 0.756E+01 0.220E+01   -.882E+01 -.759E+01 -.236E+01   0.238E-01 -.616E-01 0.243E+00   -.361E-03 -.471E-03 0.219E-03
   0.532E+01 -.586E+01 -.322E+01   -.619E+01 0.664E+01 0.359E+01   0.864E+00 -.781E+00 -.206E+00   0.367E-03 0.285E-03 0.388E-03
   -.533E+01 -.100E+02 0.437E+01   0.510E+01 0.104E+02 -.476E+01   0.197E+00 -.368E+00 0.397E+00   -.170E-03 -.656E-04 0.941E-03
   0.276E+02 -.481E+01 -.277E+02   -.280E+02 0.528E+01 0.279E+02   0.402E+00 -.361E+00 -.113E+00   0.771E-03 0.141E-02 -.732E-03
   -.125E+02 0.306E+01 -.899E+01   0.134E+02 -.263E+01 0.933E+01   -.620E+00 -.450E+00 -.287E+00   0.711E-03 -.133E-03 0.166E-03
   0.237E+01 0.947E+01 -.328E+01   -.363E+01 -.101E+02 0.296E+01   0.112E+01 0.400E+00 0.233E+00   0.698E-04 -.422E-04 0.160E-03
   -.589E+01 -.264E+02 0.310E+02   0.675E+01 0.265E+02 -.316E+02   -.934E+00 -.121E+00 0.341E+00   0.238E-02 -.197E-02 0.194E-02
   0.827E+01 0.261E+01 0.175E+00   -.902E+01 -.292E+01 -.897E-01   0.476E+00 0.135E+00 0.132E-01   -.470E-03 0.293E-03 0.595E-03
   0.696E+01 -.300E+01 -.269E+01   -.708E+01 0.247E+01 0.303E+01   0.921E-01 0.501E+00 -.143E+00   0.183E-03 -.974E-04 0.295E-03
   0.153E+02 0.420E+02 -.312E+02   -.162E+02 -.431E+02 0.311E+02   0.695E+00 0.100E+01 -.206E+00   -.698E-03 -.739E-03 0.798E-03
   0.141E+02 0.437E+01 -.113E+02   -.151E+02 -.499E+01 0.117E+02   0.806E+00 0.456E+00 -.341E+00   0.643E-04 0.858E-04 -.251E-04
   -.180E+01 -.814E+01 -.870E+01   0.211E+01 0.823E+01 0.915E+01   -.260E+00 -.920E-01 -.349E+00   0.589E-03 0.739E-04 0.597E-04
   0.847E+01 -.303E+02 -.261E+02   -.921E+01 0.306E+02 0.257E+02   0.700E+00 -.127E+00 0.385E+00   -.167E-02 -.111E-02 -.132E-02
   0.215E+00 -.378E+01 -.140E+01   0.152E+01 0.227E+01 -.183E+00   -.143E+01 0.136E+01 0.137E+01   0.147E-02 -.137E-02 -.144E-02
   0.829E+01 0.533E+01 -.114E+02   -.950E+01 -.589E+01 0.110E+02   0.853E+00 0.464E+00 0.177E+00   0.805E-03 -.107E-03 0.994E-04
   0.367E+01 -.128E+02 -.496E+01   -.429E+01 0.128E+02 0.560E+01   0.634E+00 -.957E-01 -.510E+00   0.254E-03 -.153E-03 -.548E-03
   -.133E+02 -.160E+02 -.193E+02   0.132E+02 0.161E+02 0.198E+02   0.144E+00 -.114E+00 -.371E+00   -.198E-03 0.768E-04 -.197E-03
   0.163E+02 -.121E+02 -.751E+02   -.176E+02 0.132E+02 0.753E+02   0.121E+01 -.990E+00 -.844E-01   -.170E-02 0.204E-02 -.849E-03
   0.106E+02 0.971E+01 -.147E+02   -.103E+02 -.883E+01 0.147E+02   -.248E+00 -.939E+00 0.464E-01   -.442E-03 -.337E-03 0.391E-03
   -.597E+01 0.518E+01 0.183E+01   0.648E+01 -.582E+01 -.224E+01   -.470E+00 0.480E+00 0.443E+00   0.462E-03 0.172E-03 0.155E-03
   0.656E+01 -.760E+02 -.130E+01   -.697E+01 0.755E+02 0.154E+01   0.274E+00 0.748E+00 -.265E+00   0.125E-02 -.206E-02 -.128E-02
   0.762E+02 -.130E+02 -.257E+01   -.762E+02 0.145E+02 0.346E+01   0.195E-01 -.151E+01 -.118E+01   -.353E-02 0.631E-02 0.568E-02
   -.536E+00 0.207E+02 0.140E+01   0.460E+00 -.215E+02 -.142E+01   0.293E-01 0.611E+00 0.343E-01   0.347E-03 -.515E-03 -.138E-03
   0.166E+02 -.135E+02 0.115E+02   -.166E+02 0.137E+02 -.110E+02   -.124E-01 -.197E+00 -.316E+00   0.182E-03 0.167E-03 -.135E-03
   0.302E+01 0.516E+01 0.169E+02   -.358E+01 -.571E+01 -.175E+02   0.688E+00 0.511E+00 0.474E+00   -.305E-03 0.307E-03 -.391E-03
   0.149E+01 0.366E+01 -.443E+01   -.174E+01 -.448E+01 0.500E+01   0.239E+00 0.857E+00 -.313E+00   0.297E-03 0.803E-04 0.400E-03
   -.138E+02 0.155E+02 -.146E+02   0.135E+02 -.152E+02 0.141E+02   0.142E+00 -.111E+00 0.301E+00   0.461E-03 -.532E-03 0.639E-03
   -.391E+01 -.641E+01 -.174E+02   0.457E+01 0.721E+01 0.177E+02   -.735E+00 -.658E+00 -.303E+00   -.604E-03 -.549E-04 -.899E-05
   -.727E+02 -.123E+02 0.140E+02   0.725E+02 0.134E+02 -.148E+02   0.303E+00 -.966E+00 0.766E+00   -.195E-02 0.330E-02 -.324E-02
   0.113E+01 0.738E+02 0.992E+01   -.115E+01 -.743E+02 -.104E+02   0.109E+00 0.666E+00 0.160E+00   0.400E-02 -.500E-02 0.312E-02
   0.999E+01 -.109E+02 0.679E+00   -.960E+01 0.122E+02 -.845E+00   -.302E+00 -.100E+01 0.158E+00   -.187E-03 -.252E-03 -.255E-04
   -.249E+01 0.260E+01 -.837E+00   0.836E+00 -.490E+01 0.293E+01   0.149E+01 0.200E+01 -.183E+01   -.297E-02 -.283E-02 0.272E-02
   -.350E+01 -.993E+01 0.654E+02   0.415E+01 0.111E+02 -.645E+02   -.853E+00 -.125E+01 -.584E+00   0.744E-02 0.763E-02 -.262E-02
   0.858E+01 0.532E+01 0.996E+01   -.783E+01 -.426E+01 -.928E+01   -.450E+00 -.751E+00 -.417E+00   -.498E-02 -.529E-02 -.529E-02
   -.266E+01 0.383E+01 0.614E+00   0.296E+01 -.429E+01 -.467E+00   -.183E+00 0.286E+00 -.812E-01   0.375E-03 0.291E-03 -.997E-04
   0.708E+00 -.161E+02 0.671E+00   -.792E+00 0.163E+02 -.729E+00   -.143E-01 -.309E+00 0.367E-01   -.332E-03 -.205E-03 0.773E-03
   0.174E+02 0.274E+00 -.174E+01   -.176E+02 -.298E+00 0.169E+01   0.310E+00 0.800E-01 0.269E+00   -.270E-03 0.189E-03 0.224E-04
   -.619E+01 0.434E+01 0.169E+01   0.658E+01 -.462E+01 -.183E+01   -.257E+00 0.230E+00 0.151E+00   0.525E-03 -.687E-04 0.532E-03
   -.219E+02 0.302E+01 0.143E+01   0.228E+02 -.317E+01 -.131E+01   -.812E+00 0.452E-01 -.215E+00   -.222E-03 -.282E-03 -.753E-03
   -.142E+02 0.198E+02 0.228E+02   0.142E+02 -.203E+02 -.238E+02   -.849E-01 0.426E+00 0.658E+00   0.129E-03 -.682E-04 -.431E-03
   -.619E+01 -.255E+01 0.120E+02   0.673E+01 0.277E+01 -.118E+02   -.482E+00 -.244E+00 -.101E-01   0.583E-04 -.460E-03 -.244E-03
   -.134E+02 0.389E+01 -.857E+00   0.134E+02 -.442E+01 0.637E+00   0.910E-01 0.483E+00 0.171E+00   -.165E-03 -.487E-04 0.109E-02
   0.162E+01 0.144E+02 0.730E+01   -.164E+01 -.143E+02 -.835E+01   -.216E-01 -.927E-01 0.687E+00   -.200E-03 -.432E-03 0.479E-03
   -.335E+01 -.553E+00 0.150E+01   0.408E+01 0.487E+00 -.163E+01   -.785E+00 -.923E-01 0.246E+00   0.761E-04 0.394E-03 0.468E-03
   -.452E+01 0.102E+02 -.206E+01   0.476E+01 -.112E+02 0.221E+01   -.203E+00 0.696E+00 -.890E-01   0.272E-04 0.141E-03 0.524E-03
 -----------------------------------------------------------------------------------------------
   -.162E+01 -.478E+01 -.306E+00   0.226E-12 -.576E-12 -.715E-13   0.147E+01 0.241E+01 0.467E+00   -.727E-02 -.944E-02 -.417E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38547      0.00763     -0.03996         0.122643      0.057499     -0.189107
      8.07072      2.72497     -0.05598         0.082387     -0.223926     -0.219208
      8.09066      0.01040      2.60960        -0.104919      0.043766      0.366715
      0.04166      0.03779     10.69848        -0.325998      0.151873     -0.090864
      2.69050      2.72274     -0.00392         0.117258     -0.230009     -0.029247
      5.38531      5.41397      0.01598        -0.006895     -0.242272     -0.065924
      8.07653      8.06967     10.71234        -0.090769      0.451209     -0.166357
      2.68715      0.01790      2.65474         0.159304      0.310198      0.176361
      5.46812      2.61560      2.57417         0.039556     -0.094865      0.204007
      8.04963      5.40939      2.65127        -0.077317     -0.089091      0.447095
      5.36669      0.02413      5.33956         0.208137      0.099958      0.119229
      8.03128      2.72097      5.32652        -0.121308     -0.120613      0.130830
      8.06003      0.03877      7.98058        -0.039640     -0.017181     -0.007908
      0.00896      5.40248      0.02401         0.112764      0.020314     -0.058641
      2.71046      8.07800      0.03896        -0.025579      0.044493      0.023192
      0.01718      2.73841      2.65203        -0.089354     -0.378127      0.185200
      2.66502      5.43325      2.68643        -0.288886      0.154035      0.002495
      5.36807      8.04685      2.68682         0.214989      0.346207      0.235403
      0.00351      0.03302      5.31303        -0.351257      0.104413      0.187944
      2.58906      2.65904      5.43442         0.247977     -0.191370      0.256030
      5.41771      5.46860      5.43255        -0.027412     -0.269297      0.139961
      8.05479      8.06813      5.33391        -0.179056      0.354713      0.130256
      2.69400      0.02289      8.05887         0.241088      0.201373     -0.194019
      5.37042      2.72150      8.02137         0.061843     -0.125690     -0.327345
      8.05301      5.41122      8.05179        -0.112000     -0.258420     -0.253197
      0.00538      8.09161      2.71369         0.088688     -0.064568     -0.189848
     -0.01059      5.41805      5.38912        -0.114828     -0.121309      0.038123
      2.67449      8.08227      5.40312         0.217357      0.085462     -0.013788
     -0.00704      2.74498      8.04111        -0.285576     -0.190823     -0.007518
      2.66663      5.42851      8.09798         0.137090     -0.238068     -0.290546
      5.36250      8.07444      8.06951         0.307481      0.365344     -0.249075
      0.01596      8.09155      8.05404        -0.258242      0.235000     -0.076074
      9.33412      4.07020      4.04694         0.134443      0.177986     -0.221218
      1.29067      6.79216      4.14551        -0.144326     -0.003055     -0.169400
      1.29371      4.08756      6.78826         0.116255     -0.061833     -0.208593
      6.74111      6.70699      4.00309         0.318813      0.365049     -0.353012
      9.39182      9.44398      3.97861         0.071313     -0.125461      0.013257
      1.34606      1.33537      3.97817         0.010872      0.091096      0.173219
      6.73206      4.02518      6.72256         0.170658      0.038815      0.279690
      9.39273      6.75030      6.68539         0.135743     -0.009169      0.074227
      1.34892      9.45591      6.69812        -0.051723     -0.132965      0.122899
      9.37664      4.06163      9.40330         0.056283      0.008378      0.055143
      1.35559      6.75730      9.45286         0.027741      0.027632     -0.106937
      1.36732      4.00212      1.31816        -0.291541      0.120414     -0.083270
      4.02664      9.48302      4.02680        -0.085477     -0.080098     -0.162124
      6.75686      1.28589      3.96075        -0.124421      0.154877     -0.170209
      4.01589      6.76707      6.85571        -0.233053      0.116032      0.009042
      6.70890      9.43855      6.66799        -0.044975     -0.079420     -0.007473
      9.36793      1.39169      6.60811         0.143982     -0.025045      0.171402
      4.00701      4.05079      9.32422         0.022487      0.185981      0.257152
      6.72750      6.75134      9.39222        -0.110263     -0.105089      0.127786
      9.41349      9.42758      9.33806         0.132406     -0.113528      0.137623
      1.37134      1.40069      9.36082        -0.008405     -0.035808      0.072681
      6.78985      4.04193      1.29169        -0.018715      0.064616      0.032261
      9.35514      6.75630      1.33444         0.201390     -0.084301      0.006141
      1.37659      9.44622      1.35290         0.029225     -0.164526     -0.068024
      4.01803      1.34633      6.73403        -0.215386     -0.025653     -0.125112
      4.06037      9.43197      9.37545        -0.213802     -0.157236      0.110804
      6.73456      1.38952      9.31510        -0.019462      0.042255      0.176686
      4.08300      6.75350      1.38380        -0.070148      0.082931     -0.326938
      6.75077      9.42393      1.29986        -0.066502     -0.100989      0.034184
      9.40456      1.39665      1.25300         0.017063     -0.011619      0.058828
      4.03919      1.29829      1.31037         0.068711      0.161036      0.071820
      6.72572      1.35981      1.27005         0.085163      0.047070     -0.013527
      9.45496      4.08595      1.36897        -0.235713     -0.024591     -0.158479
      9.40528      1.40170      3.92952         0.117604     -0.108546      0.056033
      1.35703      1.36815      1.30797         0.019505     -0.010785      0.055366
      4.10228      4.00366      1.41120         0.101816     -0.056335      0.059323
      6.70475      6.74465      1.32864         0.085906     -0.201432     -0.015822
      9.44101      9.43550      1.29249        -0.024244     -0.086808      0.094970
      4.05044      1.54947      4.01943        -0.095505      0.329036     -0.059896
      6.53785      3.99964      4.00143         0.046094     -0.218454     -0.483223
      9.39799      6.75132      3.99861        -0.036883     -0.066484      0.029573
      6.68970      1.38158      6.63396        -0.047355     -0.077917      0.079206
      9.36284      4.06968      6.71591         0.239918      0.049942     -0.002170
      9.41526      1.36261      9.29765         0.038911      0.168237      0.214284
      1.32886      6.75170      1.38941        -0.150973      0.185473     -0.219416
      4.06841      9.38792      1.33380        -0.179730      0.054083     -0.010110
      1.35882      4.02419      4.09521         0.192254     -0.083953     -0.000777
      4.00104      6.72245      4.12819         0.110326      0.277385     -0.316582
      6.70621      9.36133      3.98768         0.032615      0.115422      0.013007
      1.31475      1.38841      6.68765         0.052446     -0.006017     -0.002880
      3.97870      4.04227      6.50974        -0.339190     -0.273345      0.249818
      6.72672      6.76322      6.72554         0.240726      0.207722      0.196372
      9.39811      9.43474      6.65351         0.102671     -0.130472      0.052805
      4.05739      1.38426      9.39603        -0.101162     -0.077533     -0.010472
      6.68057      4.06919      9.36077         0.094610      0.074090      0.266010
      9.40547      6.73688      9.37862         0.100600     -0.010800      0.038420
      1.34929      9.42933      4.02951        -0.013681     -0.091817     -0.126965
      1.34698      6.76609      6.79876        -0.066232     -0.091023     -0.222938
      4.02930      9.42086      6.69191        -0.009131     -0.048892      0.117584
      1.32485      4.07664      9.42194         0.040573      0.031355     -0.018711
      4.04039      6.73544      9.50277        -0.044712      0.002164     -0.272661
      6.74893      9.44131      9.34442        -0.175197     -0.168874      0.160439
      1.37550      9.44824      9.39121        -0.000743     -0.199428      0.054708
 -----------------------------------------------------------------------------------
    total drift:                                0.003925     -0.247945      0.002049


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1020.78859170 eV

  energy  without entropy=    -1020.78859170  energy(sigma->0) =    -1020.78859170

 d Force = 0.9844241E-01[ 0.157E-01, 0.181E+00]  d Energy = 0.1004452E+00-0.200E-02
 d Force =-0.2749540E+01[-0.438E+01,-0.112E+01]  d Ewald  =-0.2751663E+01 0.212E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9718: real time      3.9738


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0312: real time      0.0994
    FEWALD:  cpu time      0.0060: real time      0.0061

 real space projection operators:
  total allocation   :      64526.38 KBytes
  max/ min on nodes  :       4811.88       3677.19

    ORTHCH:  cpu time      0.2135: real time      0.2140
     LOOP+:  cpu time   1318.0829: real time   1319.4373


--------------------------------------- Ionic step       32  -------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2715: real time      0.2715
    SETDIJ:  cpu time      3.7070: real time      3.7090
     EDDAV:  cpu time     25.9449: real time     25.9624
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0765: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.0022: real time     30.0227

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1081396E+01  (-0.7299044E+01)
 number of electron     761.9999981 magnetization      -0.0000000
 augmentation part      -16.3972634 magnetization      -0.0577856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10734.18182672
  -exchange      EXHF   =      2068.99852268
  -V(xc)+E(xc)   XCENC  =      1528.16494243
  PAW double counting   =     61029.74827113   -60421.15693358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4693.00003590
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1019.70719170 eV

  energy without entropy =    -1019.70719170  energy(sigma->0) =    -1019.70719170
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2950
    SETDIJ:  cpu time      3.7052: real time      3.7071
     EDDAV:  cpu time     27.4071: real time     27.4262
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0937: real time      0.0937
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     31.4891: real time     31.5246

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1165703E+01  (-0.5225954E+00)
 number of electron     761.9999975 magnetization      -0.0000000
 augmentation part      -16.3667126 magnetization      -0.0494193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10732.01659252
  -exchange      EXHF   =      2068.89993467
  -V(xc)+E(xc)   XCENC  =      1528.07290129
  PAW double counting   =     61040.93280081   -60432.29820425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4696.18360297
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.87289470 eV

  energy without entropy =    -1020.87289470  energy(sigma->0) =    -1020.87289470
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2853: real time      0.2992
    SETDIJ:  cpu time      3.7048: real time      3.7067
     EDDAV:  cpu time     27.7694: real time     27.7880
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0800: real time      0.0800
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.8420: real time     31.8764

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.9219885E-01  (-0.5057081E-01)
 number of electron     761.9999972 magnetization      -0.0000000
 augmentation part      -16.3296111 magnetization      -0.0327932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10733.94441494
  -exchange      EXHF   =      2069.52258747
  -V(xc)+E(xc)   XCENC  =      1528.18520371
  PAW double counting   =     61037.62975107   -60429.02195999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4695.05612914
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96509355 eV

  energy without entropy =    -1020.96509355  energy(sigma->0) =    -1020.96509355
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.3000: real time      0.3126
    SETDIJ:  cpu time      3.7011: real time      3.7029
     EDDAV:  cpu time     27.8616: real time     27.8806
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9423: real time     31.9758

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) : 0.4361477E-02  (-0.1528350E-01)
 number of electron     761.9999970 magnetization      -0.0000000
 augmentation part      -16.3119907 magnetization      -0.0248173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10735.18663791
  -exchange      EXHF   =      2069.51473193
  -V(xc)+E(xc)   XCENC  =      1528.23551059
  PAW double counting   =     61033.25132687   -60424.76011569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4693.73541612
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96073207 eV

  energy without entropy =    -1020.96073207  energy(sigma->0) =    -1020.96073207
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2949
    SETDIJ:  cpu time      3.7089: real time      3.7107
     EDDAV:  cpu time     27.7245: real time     27.7443
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7925: real time     31.8295

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.8240376E-03  (-0.8592013E-02)
 number of electron     761.9999969 magnetization      -0.0000000
 augmentation part      -16.3138832 magnetization      -0.0267683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10735.66850543
  -exchange      EXHF   =      2069.41089632
  -V(xc)+E(xc)   XCENC  =      1528.22621053
  PAW double counting   =     61030.97988547   -60422.60638755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4693.02187564
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.95990804 eV

  energy without entropy =    -1020.95990804  energy(sigma->0) =    -1020.95990804
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2951
    SETDIJ:  cpu time      3.6983: real time      3.7002
     EDDAV:  cpu time     28.1226: real time     28.1408
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1961: real time     32.2163

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.3743156E-02  (-0.3580242E-02)
 number of electron     761.9999968 magnetization      -0.0000000
 augmentation part      -16.3194903 magnetization      -0.0323596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.03189353
  -exchange      EXHF   =      2069.39732677
  -V(xc)+E(xc)   XCENC  =      1528.22659198
  PAW double counting   =     61028.62663259   -60420.30085422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.60132304
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96365119 eV

  energy without entropy =    -1020.96365119  energy(sigma->0) =    -1020.96365119
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2915: real time      0.2947
    SETDIJ:  cpu time      3.7088: real time      3.7106
     EDDAV:  cpu time     28.0205: real time     28.0403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1004: real time     32.1252

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) :-0.6797917E-03  (-0.1708323E-02)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3245103 magnetization      -0.0309767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.14675478
  -exchange      EXHF   =      2069.37815386
  -V(xc)+E(xc)   XCENC  =      1528.23576982
  PAW double counting   =     61026.94721254   -60418.62777538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.47080531
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96433098 eV

  energy without entropy =    -1020.96433098  energy(sigma->0) =    -1020.96433098
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2940
    SETDIJ:  cpu time      3.7049: real time      3.7067
     EDDAV:  cpu time     27.8166: real time     27.8352
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8811: real time     31.9157

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.7074177E-03  (-0.8365185E-03)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3227235 magnetization      -0.0266533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.07594066
  -exchange      EXHF   =      2069.36775233
  -V(xc)+E(xc)   XCENC  =      1528.23942760
  PAW double counting   =     61025.72413696   -60417.40168102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.53860188
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96503840 eV

  energy without entropy =    -1020.96503840  energy(sigma->0) =    -1020.96503840
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2947
    SETDIJ:  cpu time      3.7129: real time      3.7148
     EDDAV:  cpu time     27.9361: real time     27.9571
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0057: real time     32.0451

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.8600041E-03  (-0.4879800E-03)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3164368 magnetization      -0.0224854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.02189335
  -exchange      EXHF   =      2069.38879597
  -V(xc)+E(xc)   XCENC  =      1528.24328799
  PAW double counting   =     61025.22535836   -60416.91507648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.60623915
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96589841 eV

  energy without entropy =    -1020.96589841  energy(sigma->0) =    -1020.96589841
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2948
    SETDIJ:  cpu time      3.6974: real time      3.6993
     EDDAV:  cpu time     27.7015: real time     27.7211
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7566: real time     31.7941

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.2033259E-03  (-0.4914905E-03)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3130206 magnetization      -0.0207890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.04853140
  -exchange      EXHF   =      2069.40082719
  -V(xc)+E(xc)   XCENC  =      1528.24342077
  PAW double counting   =     61025.08833270   -60416.80219163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.56782763
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96610173 eV

  energy without entropy =    -1020.96610173  energy(sigma->0) =    -1020.96610173
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2960
    SETDIJ:  cpu time      3.7064: real time      3.7084
     EDDAV:  cpu time     27.5538: real time     27.5710
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.6352: real time     31.6545

 eigenvalue-minimisations  :  3224
 total energy-change (2. order) :-0.3714889E-03  (-0.3226393E-03)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3129501 magnetization      -0.0200928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.12221329
  -exchange      EXHF   =      2069.39565744
  -V(xc)+E(xc)   XCENC  =      1528.24229967
  PAW double counting   =     61025.04583957   -60416.77913446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.46879042
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96647322 eV

  energy without entropy =    -1020.96647322  energy(sigma->0) =    -1020.96647322
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2861: real time      0.2966
    SETDIJ:  cpu time      3.7016: real time      3.7029
     EDDAV:  cpu time     28.2402: real time     28.2597
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.3075: real time     32.3388

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.2556808E-03  (-0.1662077E-03)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3146965 magnetization      -0.0194924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.19509512
  -exchange      EXHF   =      2069.39145716
  -V(xc)+E(xc)   XCENC  =      1528.24295116
  PAW double counting   =     61024.97190914   -60416.71216335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.38565615
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96672890 eV

  energy without entropy =    -1020.96672890  energy(sigma->0) =    -1020.96672890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2953
    SETDIJ:  cpu time      3.7025: real time      3.7042
     EDDAV:  cpu time     27.8195: real time     27.8384
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8961: real time     31.9168

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.1307701E-03  (-0.1144650E-03)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3146246 magnetization      -0.0180933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.23629966
  -exchange      EXHF   =      2069.39386035
  -V(xc)+E(xc)   XCENC  =      1528.24560806
  PAW double counting   =     61024.87697425   -60416.61758327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.34928766
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96685967 eV

  energy without entropy =    -1020.96685967  energy(sigma->0) =    -1020.96685967
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2958
    SETDIJ:  cpu time      3.7031: real time      3.7049
     EDDAV:  cpu time     27.6548: real time     27.6725
       DOS:  cpu time      0.0014: real time      0.0016
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7163: real time     31.7524

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.1404724E-03  (-0.8442652E-04)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3129950 magnetization      -0.0163985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.24522606
  -exchange      EXHF   =      2069.39648954
  -V(xc)+E(xc)   XCENC  =      1528.24694956
  PAW double counting   =     61024.87407845   -60416.61664306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.34251684
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96700014 eV

  energy without entropy =    -1020.96700014  energy(sigma->0) =    -1020.96700014
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2899: real time      0.2965
    SETDIJ:  cpu time      3.7363: real time      3.7381
     EDDAV:  cpu time     27.3090: real time     27.3260
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4144: real time     31.4398

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.8334606E-04  (-0.7506215E-04)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3115781 magnetization      -0.0151689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.26436263
  -exchange      EXHF   =      2069.40011282
  -V(xc)+E(xc)   XCENC  =      1528.24772662
  PAW double counting   =     61024.94836966   -60416.69736282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.32143540
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96708349 eV

  energy without entropy =    -1020.96708349  energy(sigma->0) =    -1020.96708349
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2866: real time      0.2970
    SETDIJ:  cpu time      3.7047: real time      3.7064
     EDDAV:  cpu time     27.3148: real time     27.3320
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3845: real time     31.4139

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.6226137E-04  (-0.6073447E-04)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3110457 magnetization      -0.0145123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.28925084
  -exchange      EXHF   =      2069.39947283
  -V(xc)+E(xc)   XCENC  =      1528.24754590
  PAW double counting   =     61025.03169576   -60416.78741554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.28906212
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96714575 eV

  energy without entropy =    -1020.96714575  energy(sigma->0) =    -1020.96714575
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2955
    SETDIJ:  cpu time      3.7059: real time      3.7072
     EDDAV:  cpu time     27.4403: real time     27.4585
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.5029: real time     31.5399

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.5482937E-04  (-0.3723547E-04)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3112485 magnetization      -0.0140135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.31759985
  -exchange      EXHF   =      2069.39801130
  -V(xc)+E(xc)   XCENC  =      1528.24763976
  PAW double counting   =     61025.08136906   -60416.84118596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.25530315
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96720058 eV

  energy without entropy =    -1020.96720058  energy(sigma->0) =    -1020.96720058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2960
    SETDIJ:  cpu time      3.6982: real time      3.7000
     EDDAV:  cpu time     27.2785: real time     27.2957
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1006: real time      0.1006
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.3756: real time     31.3946

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.3354509E-04  (-0.2481033E-04)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3111688 magnetization      -0.0134052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.33993254
  -exchange      EXHF   =      2069.39941100
  -V(xc)+E(xc)   XCENC  =      1528.24853073
  PAW double counting   =     61025.11820204   -60416.87951602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.23379760
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96723413 eV

  energy without entropy =    -1020.96723413  energy(sigma->0) =    -1020.96723413
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  19)  ---------------------------------------


    POTLOK:  cpu time      0.3031: real time      0.3230
    SETDIJ:  cpu time      3.7081: real time      3.7094
     EDDAV:  cpu time     26.8478: real time     26.8647
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9389: real time     30.9769

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2700173E-04  (-0.1859706E-04)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3107070 magnetization      -0.0126960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.35027696
  -exchange      EXHF   =      2069.39941637
  -V(xc)+E(xc)   XCENC  =      1528.24912610
  PAW double counting   =     61025.13342980   -60416.89611492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.22270978
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96726113 eV

  energy without entropy =    -1020.96726113  energy(sigma->0) =    -1020.96726113
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2775: real time      0.2945
    SETDIJ:  cpu time      3.7123: real time      3.7136
     EDDAV:  cpu time     26.7860: real time     26.8046
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8546: real time     30.8914

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.2020421E-04  (-0.1511027E-04)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3101974 magnetization      -0.0120988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.35940800
  -exchange      EXHF   =      2069.40040994
  -V(xc)+E(xc)   XCENC  =      1528.24951629
  PAW double counting   =     61025.16734954   -60416.93232123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.21269612
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96728133 eV

  energy without entropy =    -1020.96728133  energy(sigma->0) =    -1020.96728133
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2962
    SETDIJ:  cpu time      3.6983: real time      3.7000
     EDDAV:  cpu time     26.9042: real time     26.9229
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9608: real time     30.9987

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) :-0.1439157E-04  (-0.1235632E-04)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3098573 magnetization      -0.0117348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.36947018
  -exchange      EXHF   =      2069.40066240
  -V(xc)+E(xc)   XCENC  =      1528.24964492
  PAW double counting   =     61025.20379186   -60416.97136128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.20043170
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96729572 eV

  energy without entropy =    -1020.96729572  energy(sigma->0) =    -1020.96729572
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2952
    SETDIJ:  cpu time      3.7042: real time      3.7062
     EDDAV:  cpu time     26.5591: real time     26.5780
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6241: real time     30.6582

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1214071E-04  (-0.8667441E-05)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3097383 magnetization      -0.0114426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.37964603
  -exchange      EXHF   =      2069.40014391
  -V(xc)+E(xc)   XCENC  =      1528.24969156
  PAW double counting   =     61025.23421003   -60417.00378762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.18778798
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96730786 eV

  energy without entropy =    -1020.96730786  energy(sigma->0) =    -1020.96730786
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2949
    SETDIJ:  cpu time      3.7123: real time      3.7140
     EDDAV:  cpu time     26.0706: real time     26.0877
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0790: real time      0.0790
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.1589: real time     30.1778

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.8906977E-05  (-0.5999627E-05)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3097118 magnetization      -0.0111738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.38881644
  -exchange      EXHF   =      2069.40046602
  -V(xc)+E(xc)   XCENC  =      1528.24998767
  PAW double counting   =     61025.26186620   -60417.03266045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.17802803
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96731677 eV

  energy without entropy =    -1020.96731677  energy(sigma->0) =    -1020.96731677
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2948
    SETDIJ:  cpu time      3.7068: real time      3.7086
     EDDAV:  cpu time     25.9855: real time     26.0039
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.0493: real time     30.0858

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.6960142E-05  (-0.4687032E-05)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3095874 magnetization      -0.0108749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.39517641
  -exchange      EXHF   =      2069.40068559
  -V(xc)+E(xc)   XCENC  =      1528.25029536
  PAW double counting   =     61025.27978022   -60417.05139605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.17138071
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96732373 eV

  energy without entropy =    -1020.96732373  energy(sigma->0) =    -1020.96732373
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2965
    SETDIJ:  cpu time      3.6971: real time      3.6990
     EDDAV:  cpu time     25.9989: real time     26.0171
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.0728: real time     30.0929

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.5742675E-05  (-0.3824350E-05)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3094219 magnetization      -0.0106191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.39962963
  -exchange      EXHF   =      2069.40086138
  -V(xc)+E(xc)   XCENC  =      1528.25045465
  PAW double counting   =     61025.29302625   -60417.06552497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.16638543
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96732947 eV

  energy without entropy =    -1020.96732947  energy(sigma->0) =    -1020.96732947
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2942
    SETDIJ:  cpu time      3.7045: real time      3.7066
     EDDAV:  cpu time     26.1744: real time     26.1934
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.2381: real time     30.2730

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.4673897E-05  (-0.3217715E-05)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3093038 magnetization      -0.0104359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.40356058
  -exchange      EXHF   =      2069.40091544
  -V(xc)+E(xc)   XCENC  =      1528.25053143
  PAW double counting   =     61025.30524875   -60417.07871635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.16162109
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96733415 eV

  energy without entropy =    -1020.96733415  energy(sigma->0) =    -1020.96733415
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2965
    SETDIJ:  cpu time      3.7081: real time      3.7095
     EDDAV:  cpu time     25.7130: real time     25.7308
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.7810: real time     29.8167

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3979650E-05  (-0.2506170E-05)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3092607 magnetization      -0.0102956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.40674230
  -exchange      EXHF   =      2069.40070679
  -V(xc)+E(xc)   XCENC  =      1528.25053623
  PAW double counting   =     61025.31575250   -60417.08999094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.15746867
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96733813 eV

  energy without entropy =    -1020.96733813  energy(sigma->0) =    -1020.96733813
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2958
    SETDIJ:  cpu time      3.7062: real time      3.7075
     EDDAV:  cpu time     25.5274: real time     25.5448
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.5909: real time     29.6269

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3383775E-05  (-0.2051180E-05)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3092335 magnetization      -0.0101920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.40980782
  -exchange      EXHF   =      2069.40077783
  -V(xc)+E(xc)   XCENC  =      1528.25060625
  PAW double counting   =     61025.32712435   -60417.10184221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.15406817
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96734151 eV

  energy without entropy =    -1020.96734151  energy(sigma->0) =    -1020.96734151
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2949: real time      0.2950
    SETDIJ:  cpu time      3.7042: real time      3.7061
     EDDAV:  cpu time     25.4982: real time     25.5156
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0937: real time      0.0943
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.5931: real time     29.6131

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.2940770E-05  (-0.1749645E-05)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3092002 magnetization      -0.0100731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.41234834
  -exchange      EXHF   =      2069.40085405
  -V(xc)+E(xc)   XCENC  =      1528.25070701
  PAW double counting   =     61025.33532294   -60417.11037431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.15137405
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96734445 eV

  energy without entropy =    -1020.96734445  energy(sigma->0) =    -1020.96734445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  30)  ---------------------------------------


    POTLOK:  cpu time      0.3436: real time      0.3437
    SETDIJ:  cpu time      3.7024: real time      3.7043
     EDDAV:  cpu time     25.3796: real time     25.3964
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.5042: real time     29.5230

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2621196E-05  (-0.1497778E-05)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3091473 magnetization      -0.0099607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.41451483
  -exchange      EXHF   =      2069.40097274
  -V(xc)+E(xc)   XCENC  =      1528.25079033
  PAW double counting   =     61025.33993338   -60417.11527625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.14912070
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96734707 eV

  energy without entropy =    -1020.96734707  energy(sigma->0) =    -1020.96734707
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2951
    SETDIJ:  cpu time      3.7114: real time      3.7131
     EDDAV:  cpu time     25.4533: real time     25.4699
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.5246: real time     29.5568

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2366186E-05  (-0.1358416E-05)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3091070 magnetization      -0.0098751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.41626968
  -exchange      EXHF   =      2069.40103950
  -V(xc)+E(xc)   XCENC  =      1528.25084471
  PAW double counting   =     61025.34355114   -60417.11921876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.14716461
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96734944 eV

  energy without entropy =    -1020.96734944  energy(sigma->0) =    -1020.96734944
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  32)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2963
    SETDIJ:  cpu time      3.7041: real time      3.7060
     EDDAV:  cpu time     25.2794: real time     25.2959
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3597: real time     29.3781

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2150955E-05  (-0.1202611E-05)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3090870 magnetization      -0.0098112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.41753173
  -exchange      EXHF   =      2069.40100336
  -V(xc)+E(xc)   XCENC  =      1528.25086083
  PAW double counting   =     61025.34704309   -60417.12299521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.14560020
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96735159 eV

  energy without entropy =    -1020.96735159  energy(sigma->0) =    -1020.96735159
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  33)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2949
    SETDIJ:  cpu time      3.7082: real time      3.7101
     EDDAV:  cpu time     25.4559: real time     25.4721
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0767: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.5236: real time     29.5563

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1971832E-05  (-0.1081980E-05)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3090837 magnetization      -0.0097548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.41842970
  -exchange      EXHF   =      2069.40092859
  -V(xc)+E(xc)   XCENC  =      1528.25086674
  PAW double counting   =     61025.34986290   -60417.12601820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.14443215
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96735356 eV

  energy without entropy =    -1020.96735356  energy(sigma->0) =    -1020.96735356
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  34)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2955
    SETDIJ:  cpu time      3.7054: real time      3.7071
     EDDAV:  cpu time     25.2667: real time     25.2851
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3308: real time     29.3676

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1807509E-05  (-0.9727074E-06)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3090772 magnetization      -0.0097039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.41914886
  -exchange      EXHF   =      2069.40091205
  -V(xc)+E(xc)   XCENC  =      1528.25087096
  PAW double counting   =     61025.35224355   -60417.12849572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.14360561
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96735537 eV

  energy without entropy =    -1020.96735537  energy(sigma->0) =    -1020.96735537
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  35)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2959
    SETDIJ:  cpu time      3.7005: real time      3.7024
     EDDAV:  cpu time     25.1537: real time     25.1705
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.2298: real time     29.2486

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1686232E-05  (-0.8974697E-06)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3090552 magnetization      -0.0096530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.41988498
  -exchange      EXHF   =      2069.40098381
  -V(xc)+E(xc)   XCENC  =      1528.25090707
  PAW double counting   =     61025.35369443   -60417.13003071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.14289494
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96735706 eV

  energy without entropy =    -1020.96735706  energy(sigma->0) =    -1020.96735706
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  36)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2956
    SETDIJ:  cpu time      3.7000: real time      3.7018
     EDDAV:  cpu time     25.0714: real time     25.0876
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1289: real time     29.1640

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1574867E-05  (-0.8349098E-06)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3090349 magnetization      -0.0096106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.42062250
  -exchange      EXHF   =      2069.40104364
  -V(xc)+E(xc)   XCENC  =      1528.25092897
  PAW double counting   =     61025.35476233   -60417.13119951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.14213982
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96735863 eV

  energy without entropy =    -1020.96735863  energy(sigma->0) =    -1020.96735863
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  37)  ---------------------------------------


    POTLOK:  cpu time      0.2944: real time      0.2950
    SETDIJ:  cpu time      3.7065: real time      3.7078
     EDDAV:  cpu time     25.0207: real time     25.0366
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1013: real time     29.1191

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1472089E-05  (-0.7745918E-06)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3090247 magnetization      -0.0095766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.42129024
  -exchange      EXHF   =      2069.40108343
  -V(xc)+E(xc)   XCENC  =      1528.25095520
  PAW double counting   =     61025.35516949   -60417.13173835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.14140790
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96736010 eV

  energy without entropy =    -1020.96736010  energy(sigma->0) =    -1020.96736010
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  38)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2957
    SETDIJ:  cpu time      3.6992: real time      3.7006
     EDDAV:  cpu time     25.0634: real time     25.0817
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.1216: real time     29.1571

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1380022E-05  (-0.7314890E-06)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3090166 magnetization      -0.0095535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.42180999
  -exchange      EXHF   =      2069.40107296
  -V(xc)+E(xc)   XCENC  =      1528.25095397
  PAW double counting   =     61025.35580224   -60417.13245941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.14078951
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96736148 eV

  energy without entropy =    -1020.96736148  energy(sigma->0) =    -1020.96736148
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  39)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2969
    SETDIJ:  cpu time      3.7156: real time      3.7174
     EDDAV:  cpu time     25.0417: real time     25.0592
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1184: real time     29.1537

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.1299964E-05  (-0.6791156E-06)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3090151 magnetization      -0.0095275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.42212946
  -exchange      EXHF   =      2069.40102092
  -V(xc)+E(xc)   XCENC  =      1528.25096221
  PAW double counting   =     61025.35633008   -60417.13305824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.14035656
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96736278 eV

  energy without entropy =    -1020.96736278  energy(sigma->0) =    -1020.96736278
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  40)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2951
    SETDIJ:  cpu time      3.7034: real time      3.7054
     EDDAV:  cpu time     24.9558: real time     24.9717
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     28.9399: real time     28.9732

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1217713E-05  (-0.6325383E-06)
 number of electron     761.9999967 magnetization      -0.0000000
 augmentation part      -16.3090151 magnetization      -0.0095275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55092.39308973
  -Hartree energ DENC   =    -10736.42236346
  -exchange      EXHF   =      2069.40102400
  -V(xc)+E(xc)   XCENC  =      1528.25096045
  PAW double counting   =     61025.35696247   -60417.13371379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.14010194
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96736400 eV

  energy without entropy =    -1020.96736400  energy(sigma->0) =    -1020.96736400
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6585       2 -73.6912       3 -73.6577       4 -73.6589       5 -73.7046
       6 -73.7058       7 -73.6469       8 -73.6911       9 -73.5334      10 -73.7023
      11 -73.7232      12 -73.6853      13 -73.6642      14 -73.6351      15 -73.6652
      16 -73.6838      17 -69.9293      18 -73.6290      19 -73.6388      20 -73.5959
      21 -70.0518      22 -73.6252      23 -73.6553      24 -73.7338      25 -73.6001
      26 -73.6328      27 -73.6717      28 -73.6176      29 -73.6240      30 -73.6575
      31 -73.5764      32 -73.6780      33 -61.2696      34 -61.1629      35 -61.2949
      36 -61.1752      37 -61.3507      38 -61.2800      39 -61.1716      40 -61.2612
      41 -61.2083      42 -61.3183      43 -61.2655      44 -61.1710      45 -61.2752
      46 -61.3389      47 -61.1680      48 -61.2304      49 -61.2236      50 -61.3158
      51 -61.2655      52 -61.1997      53 -61.2397      54 -61.3136      55 -61.2733
      56 -61.2931      57 -61.3246      58 -61.3335      59 -61.2611      60 -61.1980
      61 -61.2129      62 -61.2344      63 -61.2697      64 -61.5315      65 -61.2821
      66 -61.1933      67 -61.2433      68 -61.1606      69 -61.2858      70 -61.2618
      71 -61.2390      72 -61.1143      73 -61.2816      74 -61.3525      75 -61.2053
      76 -61.2682      77 -61.2943      78 -61.2633      79 -61.2259      80 -61.0136
      81 -61.1822      82 -61.4702      83 -61.1405      84 -61.2790      85 -61.2351
      86 -61.2205      87 -61.2441      88 -61.2513      89 -61.2391      90 -61.2932
      91 -61.1975      92 -61.2133      93 -61.2866      94 -61.2555      95 -61.2925



 E-fermi :   7.9246     XC(G=0):  -9.3679     alpha+bet :-16.8580

 Fermi energy:         8.0985936615

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5280      1.00000
      2     -30.3938      1.00000
      3     -30.3860      1.00000
      4     -30.3800      1.00000
      5     -30.3752      1.00000
      6     -30.3678      1.00000
      7     -30.3500      1.00000
      8     -30.3207      1.00000
      9     -30.3122      1.00000
     10     -30.3040      1.00000
     11     -30.3032      1.00000
     12     -30.2996      1.00000
     13     -30.2948      1.00000
     14     -30.2924      1.00000
     15     -30.2861      1.00000
     16     -30.2819      1.00000
     17     -30.2784      1.00000
     18     -30.2769      1.00000
     19     -30.2691      1.00000
     20     -30.2644      1.00000
     21     -30.2548      1.00000
     22     -30.2416      1.00000
     23     -30.2198      1.00000
     24     -30.2106      1.00000
     25     -30.2061      1.00000
     26     -30.2046      1.00000
     27     -30.1973      1.00000
     28     -30.1920      1.00000
     29     -30.1828      1.00000
     30     -30.1712      1.00000
     31     -28.4073      1.00000
     32     -27.9909      1.00000
     33     -16.0940      1.00000
     34     -16.0446      1.00000
     35     -16.0420      1.00000
     36     -15.7694      1.00000
     37     -15.6967      1.00000
     38     -15.6813      1.00000
     39     -15.6761      1.00000
     40     -15.4332      1.00000
     41     -15.3144      1.00000
     42     -15.3041      1.00000
     43     -15.2754      1.00000
     44     -15.2704      1.00000
     45     -15.2590      1.00000
     46     -15.2431      1.00000
     47     -15.2332      1.00000
     48     -15.2310      1.00000
     49     -15.2029      1.00000
     50     -15.1937      1.00000
     51     -15.1896      1.00000
     52     -15.1666      1.00000
     53     -15.1594      1.00000
     54     -15.1569      1.00000
     55     -15.1564      1.00000
     56     -15.1371      1.00000
     57     -15.1270      1.00000
     58     -15.1146      1.00000
     59     -15.1056      1.00000
     60     -15.0999      1.00000
     61     -15.0922      1.00000
     62     -15.0776      1.00000
     63     -15.0701      1.00000
     64     -15.0398      1.00000
     65     -15.0127      1.00000
     66     -14.9247      1.00000
     67     -14.9027      1.00000
     68     -14.8749      1.00000
     69     -14.5957      1.00000
     70     -14.4514      1.00000
     71     -14.4478      1.00000
     72     -14.4236      1.00000
     73     -14.3771      1.00000
     74     -14.3573      1.00000
     75     -14.3410      1.00000
     76     -14.3226      1.00000
     77     -14.2927      1.00000
     78     -14.2836      1.00000
     79     -14.2695      1.00000
     80     -14.2377      1.00000
     81     -13.8675      1.00000
     82     -13.2851      1.00000
     83     -13.1977      1.00000
     84     -13.1879      1.00000
     85     -13.1697      1.00000
     86     -13.1633      1.00000
     87     -13.1291      1.00000
     88     -13.1018      1.00000
     89     -12.9638      1.00000
     90     -12.8008      1.00000
     91     -12.7951      1.00000
     92     -12.7752      1.00000
     93     -12.7635      1.00000
     94     -12.7497      1.00000
     95     -12.3904      1.00000
     96     -12.0575      1.00000
     97     -12.0454      1.00000
     98     -12.0390      1.00000
     99     -12.0354      1.00000
    100     -12.0310      1.00000
    101     -12.0243      1.00000
    102     -12.0034      1.00000
    103     -11.9663      1.00000
    104     -11.9599      1.00000
    105     -11.9423      1.00000
    106     -11.9046      1.00000
    107     -11.8885      1.00000
    108     -11.7086      1.00000
    109     -11.7042      1.00000
    110     -11.6984      1.00000
    111     -11.6913      1.00000
    112     -11.6837      1.00000
    113     -11.6720      1.00000
    114     -11.6622      1.00000
    115     -11.6581      1.00000
    116     -11.6450      1.00000
    117     -11.6404      1.00000
    118     -11.6357      1.00000
    119     -11.6326      1.00000
    120     -11.6227      1.00000
    121     -11.6169      1.00000
    122     -11.6079      1.00000
    123     -11.6032      1.00000
    124     -11.6017      1.00000
    125     -11.5986      1.00000
    126     -11.5950      1.00000
    127     -11.5931      1.00000
    128     -11.5924      1.00000
    129     -11.5835      1.00000
    130     -11.5815      1.00000
    131     -11.5757      1.00000
    132     -11.5693      1.00000
    133     -11.5570      1.00000
    134     -11.4008      1.00000
    135     -11.3949      1.00000
    136     -11.3574      1.00000
    137     -11.3506      1.00000
    138     -11.0887      1.00000
    139     -11.0476      1.00000
    140     -10.9617      1.00000
    141     -10.9252      1.00000
    142     -10.7363      1.00000
    143     -10.4259      1.00000
    144     -10.0841      1.00000
    145     -10.0719      1.00000
    146     -10.0625      1.00000
    147     -10.0486      1.00000
    148     -10.0205      1.00000
    149      -9.9819      1.00000
    150      -9.9646      1.00000
    151      -9.9512      1.00000
    152      -9.9342      1.00000
    153      -9.9120      1.00000
    154      -9.8439      1.00000
    155      -9.6761      1.00000
    156      -9.6069      1.00000
    157      -9.5868      1.00000
    158      -9.5652      1.00000
    159      -9.5573      1.00000
    160      -9.5310      1.00000
    161      -9.5181      1.00000
    162      -9.5115      1.00000
    163      -9.5027      1.00000
    164      -9.4828      1.00000
    165      -9.4338      1.00000
    166      -9.4146      1.00000
    167      -9.3968      1.00000
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    171      -9.3055      1.00000
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    174      -9.2544      1.00000
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    176      -9.2212      1.00000
    177      -9.2202      1.00000
    178      -9.1797      1.00000
    179      -9.0070      1.00000
    180      -8.9887      1.00000
    181      -8.9705      1.00000
    182      -8.8749      1.00000
    183      -8.8539      1.00000
    184      -8.7631      1.00000
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    270       2.5219      1.00000
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    276       2.7032      1.00000
    277       2.7184      1.00000
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    279       2.9634      1.00000
    280       2.9781      1.00000
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    283       3.0125      1.00000
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    289       3.1350      1.00000
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    296       3.2254      1.00000
    297       3.2420      1.00000
    298       3.2506      1.00000
    299       3.2777      1.00000
    300       3.2868      1.00000
    301       3.2888      1.00000
    302       3.2948      1.00000
    303       3.3026      1.00000
    304       3.3139      1.00000
    305       3.3164      1.00000
    306       3.3366      1.00000
    307       3.3448      1.00000
    308       3.3515      1.00000
    309       3.3610      1.00000
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    311       3.3871      1.00000
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    314       3.4536      1.00000
    315       3.4640      1.00000
    316       3.4725      1.00000
    317       3.4833      1.00000
    318       3.5217      1.00000
    319       3.5319      1.00000
    320       3.5350      1.00000
    321       3.5555      1.00000
    322       3.5764      1.00000
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    327       3.6673      1.00000
    328       3.7229      1.00000
    329       3.7336      1.00000
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    333       3.7894      1.00000
    334       3.8037      1.00000
    335       3.8505      1.00000
    336       3.8527      1.00000
    337       3.8632      1.00000
    338       3.8683      1.00000
    339       3.8726      1.00000
    340       3.8794      1.00000
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    349       3.9525      1.00000
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    352       4.0124      1.00000
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    355       4.0977      1.00000
    356       4.1160      1.00000
    357       4.3182      1.00000
    358       4.3560      1.00000
    359       4.3906      1.00000
    360       4.3935      1.00000
    361       4.4096      1.00000
    362       4.4193      1.00000
    363       4.4442      1.00000
    364       4.4473      1.00000
    365       4.4593      1.00000
    366       4.4648      1.00000
    367       4.4675      1.00000
    368       4.4785      1.00000
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    382       8.4602      0.00000
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    384       8.4803      0.00000
    385       8.4961      0.00000
    386       8.5592      0.00000
    387       8.5667      0.00000
    388       8.5707      0.00000
    389       8.5727      0.00000
    390       8.5781      0.00000
    391       8.5895      0.00000
    392       8.6239      0.00000
    393       8.6243      0.00000
    394       8.6362      0.00000
    395       8.6401      0.00000
    396       8.6423      0.00000
    397       8.6443      0.00000
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    400       8.6519      0.00000
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    419       8.7744      0.00000
    420       8.7756      0.00000
    421       8.7794      0.00000
    422       8.7831      0.00000
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    450       8.8945      0.00000
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    461       8.9793      0.00000
    462       8.9830      0.00000
    463       8.9879      0.00000
    464       8.9931      0.00000
 Fermi energy:         7.9246137392

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5270      1.00000
      2     -30.3915      1.00000
      3     -30.3852      1.00000
      4     -30.3796      1.00000
      5     -30.3744      1.00000
      6     -30.3664      1.00000
      7     -30.3487      1.00000
      8     -30.3176      1.00000
      9     -30.3111      1.00000
     10     -30.3032      1.00000
     11     -30.3031      1.00000
     12     -30.2993      1.00000
     13     -30.2948      1.00000
     14     -30.2928      1.00000
     15     -30.2859      1.00000
     16     -30.2828      1.00000
     17     -30.2776      1.00000
     18     -30.2749      1.00000
     19     -30.2677      1.00000
     20     -30.2621      1.00000
     21     -30.2544      1.00000
     22     -30.2388      1.00000
     23     -30.2186      1.00000
     24     -30.2093      1.00000
     25     -30.2062      1.00000
     26     -30.2040      1.00000
     27     -30.1954      1.00000
     28     -30.1936      1.00000
     29     -30.1792      1.00000
     30     -30.1677      1.00000
     31     -28.4125      1.00000
     32     -28.0145      1.00000
     33     -16.0939      1.00000
     34     -16.0446      1.00000
     35     -16.0421      1.00000
     36     -15.7691      1.00000
     37     -15.6966      1.00000
     38     -15.6813      1.00000
     39     -15.6761      1.00000
     40     -15.4326      1.00000
     41     -15.3139      1.00000
     42     -15.3039      1.00000
     43     -15.2753      1.00000
     44     -15.2699      1.00000
     45     -15.2590      1.00000
     46     -15.2430      1.00000
     47     -15.2332      1.00000
     48     -15.2311      1.00000
     49     -15.2029      1.00000
     50     -15.1939      1.00000
     51     -15.1897      1.00000
     52     -15.1664      1.00000
     53     -15.1595      1.00000
     54     -15.1571      1.00000
     55     -15.1564      1.00000
     56     -15.1374      1.00000
     57     -15.1270      1.00000
     58     -15.1144      1.00000
     59     -15.1055      1.00000
     60     -15.0998      1.00000
     61     -15.0924      1.00000
     62     -15.0775      1.00000
     63     -15.0703      1.00000
     64     -15.0388      1.00000
     65     -15.0137      1.00000
     66     -14.9295      1.00000
     67     -14.8975      1.00000
     68     -14.8752      1.00000
     69     -14.5952      1.00000
     70     -14.4519      1.00000
     71     -14.4484      1.00000
     72     -14.4239      1.00000
     73     -14.3767      1.00000
     74     -14.3577      1.00000
     75     -14.3410      1.00000
     76     -14.3211      1.00000
     77     -14.2924      1.00000
     78     -14.2825      1.00000
     79     -14.2713      1.00000
     80     -14.2379      1.00000
     81     -13.8675      1.00000
     82     -13.2855      1.00000
     83     -13.1982      1.00000
     84     -13.1891      1.00000
     85     -13.1699      1.00000
     86     -13.1637      1.00000
     87     -13.1292      1.00000
     88     -13.1020      1.00000
     89     -12.9642      1.00000
     90     -12.8022      1.00000
     91     -12.7938      1.00000
     92     -12.7751      1.00000
     93     -12.7654      1.00000
     94     -12.7501      1.00000
     95     -12.3906      1.00000
     96     -12.0566      1.00000
     97     -12.0451      1.00000
     98     -12.0385      1.00000
     99     -12.0340      1.00000
    100     -12.0310      1.00000
    101     -12.0234      1.00000
    102     -12.0028      1.00000
    103     -11.9622      1.00000
    104     -11.9587      1.00000
    105     -11.9433      1.00000
    106     -11.9039      1.00000
    107     -11.8896      1.00000
    108     -11.7077      1.00000
    109     -11.7031      1.00000
    110     -11.6983      1.00000
    111     -11.6898      1.00000
    112     -11.6826      1.00000
    113     -11.6705      1.00000
    114     -11.6614      1.00000
    115     -11.6575      1.00000
    116     -11.6437      1.00000
    117     -11.6395      1.00000
    118     -11.6347      1.00000
    119     -11.6318      1.00000
    120     -11.6217      1.00000
    121     -11.6174      1.00000
    122     -11.6076      1.00000
    123     -11.6034      1.00000
    124     -11.6004      1.00000
    125     -11.5988      1.00000
    126     -11.5943      1.00000
    127     -11.5924      1.00000
    128     -11.5915      1.00000
    129     -11.5825      1.00000
    130     -11.5807      1.00000
    131     -11.5749      1.00000
    132     -11.5689      1.00000
    133     -11.5560      1.00000
    134     -11.3997      1.00000
    135     -11.3934      1.00000
    136     -11.3573      1.00000
    137     -11.3480      1.00000
    138     -11.0565      1.00000
    139     -11.0287      1.00000
    140     -10.9912      1.00000
    141     -10.9581      1.00000
    142     -10.7482      1.00000
    143     -10.4287      1.00000
    144     -10.0831      1.00000
    145     -10.0717      1.00000
    146     -10.0621      1.00000
    147     -10.0477      1.00000
    148     -10.0184      1.00000
    149      -9.9792      1.00000
    150      -9.9592      1.00000
    151      -9.9479      1.00000
    152      -9.9424      1.00000
    153      -9.9203      1.00000
    154      -9.8411      1.00000
    155      -9.6813      1.00000
    156      -9.6068      1.00000
    157      -9.5906      1.00000
    158      -9.5625      1.00000
    159      -9.5586      1.00000
    160      -9.5286      1.00000
    161      -9.5184      1.00000
    162      -9.5112      1.00000
    163      -9.5033      1.00000
    164      -9.4799      1.00000
    165      -9.4355      1.00000
    166      -9.4153      1.00000
    167      -9.4019      1.00000
    168      -9.3730      1.00000
    169      -9.3575      1.00000
    170      -9.3482      1.00000
    171      -9.3083      1.00000
    172      -9.2982      1.00000
    173      -9.2852      1.00000
    174      -9.2549      1.00000
    175      -9.2429      1.00000
    176      -9.2224      1.00000
    177      -9.2195      1.00000
    178      -9.1800      1.00000
    179      -9.0272      1.00000
    180      -9.0118      1.00000
    181      -9.0031      1.00000
    182      -8.8559      1.00000
    183      -8.8374      1.00000
    184      -8.7690      1.00000
    185      -8.6168      1.00000
    186      -8.4153      1.00000
    187      -8.4057      1.00000
    188      -8.3795      1.00000
    189      -7.7807      1.00000
    190      -7.6721      1.00000
    191      -7.6548      1.00000
    192       0.2613      1.00000
    193       0.2690      1.00000
    194       0.2720      1.00000
    195       0.2733      1.00000
    196       0.2765      1.00000
    197       0.2838      1.00000
    198       1.1759      1.00000
    199       1.1786      1.00000
    200       1.2081      1.00000
    201       1.2148      1.00000
    202       1.2306      1.00000
    203       1.2465      1.00000
    204       1.2497      1.00000
    205       1.2577      1.00000
    206       1.2624      1.00000
    207       1.2787      1.00000
    208       1.2910      1.00000
    209       1.3097      1.00000
    210       1.3225      1.00000
    211       1.3354      1.00000
    212       1.3430      1.00000
    213       1.3452      1.00000
    214       1.3491      1.00000
    215       1.3668      1.00000
    216       1.3680      1.00000
    217       1.3782      1.00000
    218       1.3825      1.00000
    219       1.4034      1.00000
    220       1.4265      1.00000
    221       1.4658      1.00000
    222       1.4696      1.00000
    223       1.4766      1.00000
    224       1.5708      1.00000
    225       1.5983      1.00000
    226       1.6118      1.00000
    227       1.6173      1.00000
    228       1.6343      1.00000
    229       1.6373      1.00000
    230       1.6568      1.00000
    231       1.6601      1.00000
    232       1.6716      1.00000
    233       1.6793      1.00000
    234       1.6832      1.00000
    235       1.6886      1.00000
    236       1.6912      1.00000
    237       1.6993      1.00000
    238       1.7042      1.00000
    239       1.7136      1.00000
    240       1.7249      1.00000
    241       1.7296      1.00000
    242       1.7402      1.00000
    243       1.7583      1.00000
    244       1.7848      1.00000
    245       1.7970      1.00000
    246       1.8115      1.00000
    247       1.8469      1.00000
    248       1.8752      1.00000
    249       1.9021      1.00000
    250       1.9069      1.00000
    251       1.9747      1.00000
    252       1.9829      1.00000
    253       2.0019      1.00000
    254       2.0163      1.00000
    255       2.0247      1.00000
    256       2.0298      1.00000
    257       2.0931      1.00000
    258       2.1074      1.00000
    259       2.1317      1.00000
    260       2.1477      1.00000
    261       2.1745      1.00000
    262       2.1929      1.00000
    263       2.2273      1.00000
    264       2.2354      1.00000
    265       2.2449      1.00000
    266       2.4930      1.00000
    267       2.4984      1.00000
    268       2.5027      1.00000
    269       2.5113      1.00000
    270       2.5221      1.00000
    271       2.5280      1.00000
    272       2.5399      1.00000
    273       2.5438      1.00000
    274       2.5615      1.00000
    275       2.6774      1.00000
    276       2.7017      1.00000
    277       2.7198      1.00000
    278       2.8691      1.00000
    279       2.9630      1.00000
    280       2.9778      1.00000
    281       2.9883      1.00000
    282       2.9976      1.00000
    283       3.0122      1.00000
    284       3.0252      1.00000
    285       3.0393      1.00000
    286       3.0551      1.00000
    287       3.1098      1.00000
    288       3.1217      1.00000
    289       3.1337      1.00000
    290       3.1470      1.00000
    291       3.1627      1.00000
    292       3.1844      1.00000
    293       3.1925      1.00000
    294       3.2044      1.00000
    295       3.2171      1.00000
    296       3.2230      1.00000
    297       3.2422      1.00000
    298       3.2512      1.00000
    299       3.2792      1.00000
    300       3.2852      1.00000
    301       3.2890      1.00000
    302       3.2954      1.00000
    303       3.3017      1.00000
    304       3.3129      1.00000
    305       3.3158      1.00000
    306       3.3358      1.00000
    307       3.3436      1.00000
    308       3.3508      1.00000
    309       3.3624      1.00000
    310       3.3824      1.00000
    311       3.3875      1.00000
    312       3.4016      1.00000
    313       3.4321      1.00000
    314       3.4532      1.00000
    315       3.4634      1.00000
    316       3.4728      1.00000
    317       3.4831      1.00000
    318       3.5208      1.00000
    319       3.5307      1.00000
    320       3.5353      1.00000
    321       3.5552      1.00000
    322       3.5761      1.00000
    323       3.5859      1.00000
    324       3.5981      1.00000
    325       3.6103      1.00000
    326       3.6152      1.00000
    327       3.6651      1.00000
    328       3.7221      1.00000
    329       3.7329      1.00000
    330       3.7414      1.00000
    331       3.7565      1.00000
    332       3.7821      1.00000
    333       3.7891      1.00000
    334       3.8041      1.00000
    335       3.8484      1.00000
    336       3.8541      1.00000
    337       3.8655      1.00000
    338       3.8683      1.00000
    339       3.8728      1.00000
    340       3.8783      1.00000
    341       3.8833      1.00000
    342       3.8901      1.00000
    343       3.8998      1.00000
    344       3.9042      1.00000
    345       3.9148      1.00000
    346       3.9197      1.00000
    347       3.9230      1.00000
    348       3.9373      1.00000
    349       3.9523      1.00000
    350       3.9624      1.00000
    351       3.9981      1.00000
    352       4.0124      1.00000
    353       4.0255      1.00000
    354       4.0937      1.00000
    355       4.0976      1.00000
    356       4.1152      1.00000
    357       4.3188      1.00000
    358       4.3561      1.00000
    359       4.3896      1.00000
    360       4.3933      1.00000
    361       4.4094      1.00000
    362       4.4184      1.00000
    363       4.4401      1.00000
    364       4.4469      1.00000
    365       4.4615      1.00000
    366       4.4638      1.00000
    367       4.4699      1.00000
    368       4.4785      1.00000
    369       4.6501      1.00000
    370       4.6551      1.00000
    371       4.6596      1.00000
    372       4.7147      1.00000
    373       4.7223      1.00000
    374       4.7262      1.00000
    375       4.7311      1.00000
    376       4.7416      1.00000
    377       4.7538      1.00000
    378       4.7724      1.00000
    379       4.7753      1.00000
    380       4.7786      1.00000
    381       7.6837      1.00000
    382       8.4659      0.00000
    383       8.4723      0.00000
    384       8.4811      0.00000
    385       8.4964      0.00000
    386       8.5614      0.00000
    387       8.5670      0.00000
    388       8.5727      0.00000
    389       8.5782      0.00000
    390       8.5840      0.00000
    391       8.5903      0.00000
    392       8.6249      0.00000
    393       8.6307      0.00000
    394       8.6395      0.00000
    395       8.6420      0.00000
    396       8.6466      0.00000
    397       8.6494      0.00000
    398       8.6525      0.00000
    399       8.6543      0.00000
    400       8.6557      0.00000
    401       8.6607      0.00000
    402       8.6622      0.00000
    403       8.6675      0.00000
    404       8.6750      0.00000
    405       8.6811      0.00000
    406       8.6838      0.00000
    407       8.7043      0.00000
    408       8.7061      0.00000
    409       8.7101      0.00000
    410       8.7186      0.00000
    411       8.7315      0.00000
    412       8.7380      0.00000
    413       8.7431      0.00000
    414       8.7683      0.00000
    415       8.7697      0.00000
    416       8.7708      0.00000
    417       8.7736      0.00000
    418       8.7746      0.00000
    419       8.7752      0.00000
    420       8.7769      0.00000
    421       8.7821      0.00000
    422       8.7840      0.00000
    423       8.7856      0.00000
    424       8.7886      0.00000
    425       8.7893      0.00000
    426       8.7936      0.00000
    427       8.7941      0.00000
    428       8.7989      0.00000
    429       8.7998      0.00000
    430       8.8108      0.00000
    431       8.8143      0.00000
    432       8.8168      0.00000
    433       8.8190      0.00000
    434       8.8235      0.00000
    435       8.8305      0.00000
    436       8.8346      0.00000
    437       8.8385      0.00000
    438       8.8447      0.00000
    439       8.8499      0.00000
    440       8.8579      0.00000
    441       8.8622      0.00000
    442       8.8682      0.00000
    443       8.8706      0.00000
    444       8.8743      0.00000
    445       8.8775      0.00000
    446       8.8793      0.00000
    447       8.8802      0.00000
    448       8.8893      0.00000
    449       8.8898      0.00000
    450       8.8965      0.00000
    451       8.9060      0.00000
    452       8.9205      0.00000
    453       8.9453      0.00000
    454       8.9489      0.00000
    455       8.9580      0.00000
    456       8.9657      0.00000
    457       8.9691      0.00000
    458       8.9718      0.00000
    459       8.9735      0.00000
    460       8.9787      0.00000
    461       8.9795      0.00000
    462       8.9830      0.00000
    463       8.9869      0.00000
    464       8.9906      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.756 -16.332   0.005   0.006   0.012  -0.004  -0.004  -0.008
-16.332   8.077  -0.003  -0.003  -0.006   0.002   0.002   0.004
  0.005  -0.003  10.593   0.003  -0.003  -5.314  -0.003   0.003
  0.006  -0.003   0.003  10.593   0.002  -0.003  -5.314  -0.001
  0.012  -0.006  -0.003   0.002  10.593   0.003  -0.001  -5.315
 -0.004   0.002  -5.314  -0.003   0.003  14.042   0.002  -0.003
 -0.004   0.002  -0.003  -5.314  -0.001   0.002  14.042   0.001
 -0.008   0.004   0.003  -0.001  -5.315  -0.003   0.001  14.043
 -0.002   0.001   0.003   0.000   0.002  -0.002  -0.000  -0.001
  0.002  -0.001   0.002   0.002   0.000  -0.001  -0.001  -0.000
  0.000  -0.000  -0.001   0.002  -0.002   0.001  -0.001   0.001
  0.001  -0.000   0.000   0.003   0.002  -0.000  -0.002  -0.001
 -0.000   0.000  -0.002  -0.000   0.003   0.001  -0.000  -0.002
  0.004  -0.001  -0.007  -0.000  -0.003   0.004   0.000   0.002
 -0.004   0.002  -0.003  -0.003  -0.000   0.002   0.002   0.000
 -0.000   0.000   0.002  -0.004   0.004  -0.001   0.002  -0.002
 -0.002   0.001  -0.000  -0.007  -0.003   0.000   0.004   0.002
  0.000  -0.000   0.003   0.000  -0.006  -0.002   0.000   0.004
  0.001  -0.000   0.013   0.001  -0.001  -0.004  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.001  -0.000   0.001
 -0.001   0.000   0.001  -0.000  -0.011   0.000   0.000   0.003
  0.001  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.000   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.001  -0.000   0.001
 -0.001   0.000   0.001  -0.000  -0.011   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.756 -16.332   0.005   0.006   0.012  -0.004  -0.004  -0.008
-16.332   8.077  -0.003  -0.003  -0.006   0.002   0.002   0.004
  0.005  -0.003  10.593   0.003  -0.003  -5.314  -0.003   0.003
  0.006  -0.003   0.003  10.593   0.002  -0.003  -5.314  -0.001
  0.012  -0.006  -0.003   0.002  10.593   0.003  -0.001  -5.315
 -0.004   0.002  -5.314  -0.003   0.003  14.042   0.002  -0.003
 -0.004   0.002  -0.003  -5.314  -0.001   0.002  14.042   0.001
 -0.008   0.004   0.003  -0.001  -5.315  -0.003   0.001  14.043
 -0.002   0.001   0.003   0.000   0.002  -0.002  -0.000  -0.001
  0.002  -0.001   0.002   0.002   0.000  -0.001  -0.001  -0.000
  0.000  -0.000  -0.001   0.002  -0.002   0.001  -0.001   0.001
  0.001  -0.000   0.000   0.003   0.002  -0.000  -0.002  -0.001
 -0.000   0.000  -0.002  -0.000   0.003   0.001  -0.000  -0.002
  0.004  -0.001  -0.007  -0.000  -0.003   0.004   0.000   0.002
 -0.004   0.002  -0.003  -0.003  -0.000   0.002   0.002   0.000
 -0.000   0.000   0.002  -0.004   0.004  -0.001   0.002  -0.002
 -0.002   0.001  -0.000  -0.007  -0.003   0.000   0.004   0.002
  0.000  -0.000   0.003   0.000  -0.006  -0.002   0.000   0.004
  0.001  -0.000   0.013   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.000   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.001  -0.000   0.001
 -0.001   0.000   0.001  -0.000  -0.011   0.000   0.000   0.003
  0.001  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.000   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.001
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.001  -0.000   0.001
 -0.001   0.000   0.001  -0.000  -0.011   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.001   0.001   0.001   0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.000
 -0.309   0.946   0.004   0.004   0.011  -0.001  -0.001  -0.004  -0.018   0.027   0.001   0.017   0.001  -0.003   0.006   0.000
  0.001   0.004   2.060   0.001  -0.000  -0.082  -0.001   0.001   0.006   0.004   0.002   0.000   0.002  -0.000  -0.000   0.000
  0.001   0.004   0.001   2.060   0.001  -0.001  -0.082  -0.000   0.000   0.005  -0.002   0.006  -0.001  -0.000   0.000  -0.000
  0.001   0.011  -0.000   0.001   2.060   0.001  -0.000  -0.083   0.003   0.000  -0.001   0.003   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.001   0.018   0.001  -0.000  -0.003  -0.002  -0.001  -0.000  -0.001  -0.001  -0.000  -0.000
  0.000  -0.001  -0.001  -0.082  -0.000   0.001   0.018   0.000  -0.000  -0.002   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.000  -0.004   0.001  -0.000  -0.083  -0.000   0.000   0.018  -0.002  -0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000
  0.001  -0.018   0.006   0.000   0.003  -0.003  -0.000  -0.002   0.769   0.020   0.002   0.031  -0.005   0.151   0.005   0.000
  0.000   0.027   0.004   0.005   0.000  -0.002  -0.002  -0.000   0.020   0.766   0.003  -0.016   0.001   0.005   0.150   0.001
  0.000   0.001   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.002   0.003   0.265  -0.008  -0.001   0.000   0.001   0.047
 -0.000   0.017   0.000   0.006   0.003  -0.000  -0.003  -0.002   0.031  -0.016  -0.008   0.770   0.001   0.007  -0.003  -0.002
 -0.000   0.001   0.002  -0.001   0.001  -0.001   0.000  -0.000  -0.005   0.001  -0.001   0.001   0.266  -0.001   0.000  -0.000
 -0.001  -0.003  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.151   0.005   0.000   0.007  -0.001   0.031   0.001   0.000
  0.001   0.006  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.005   0.150   0.001  -0.003   0.000   0.001   0.031   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001   0.047  -0.002  -0.000   0.000   0.000   0.009
  0.000   0.004  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.007  -0.003  -0.002   0.151   0.000   0.002  -0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000   0.048  -0.000   0.000  -0.000
 -0.001   0.047   0.252   0.012  -0.020  -0.162  -0.011   0.009   0.041   0.020  -0.004   0.015   0.022   0.007   0.003  -0.001
 -0.000   0.004   0.015  -0.011   0.022  -0.017   0.009  -0.027   0.068   0.104   0.019   0.075   0.025   0.013   0.021   0.004
 -0.003   0.036   0.189   0.002   0.004  -0.125  -0.010   0.002   0.028  -0.012   0.024   0.016   0.003   0.005  -0.003   0.004
  0.002  -0.052  -0.007  -0.312  -0.013   0.012   0.204   0.013   0.010  -0.013   0.021  -0.049   0.006   0.003  -0.001   0.004
 -0.000   0.040   0.003  -0.009   0.189   0.002   0.001  -0.125   0.029   0.016   0.030  -0.011   0.002   0.006   0.003   0.005
  0.002  -0.007   0.010   0.007  -0.001  -0.001  -0.002  -0.001   0.021   0.031   0.002   0.001   0.024   0.004   0.006   0.000
  0.000  -0.054   0.010  -0.006  -0.240  -0.003   0.006   0.160   0.009   0.019   0.011  -0.029   0.025   0.002   0.004   0.002
  0.001  -0.053  -0.319  -0.016   0.026   0.185   0.012  -0.011  -0.046  -0.024   0.004  -0.017  -0.025  -0.008  -0.004   0.001
  0.000  -0.006  -0.020   0.017  -0.029   0.019  -0.012   0.030  -0.077  -0.116  -0.021  -0.083  -0.028  -0.015  -0.023  -0.004
  0.004  -0.040  -0.240  -0.005  -0.002   0.142   0.012  -0.003  -0.033   0.012  -0.028  -0.018  -0.004  -0.006   0.003  -0.004
 -0.002   0.059   0.010   0.396   0.017  -0.013  -0.232  -0.015  -0.010   0.016  -0.025   0.056  -0.007  -0.003   0.002  -0.004
  0.000  -0.046  -0.001   0.010  -0.240  -0.003  -0.001   0.143  -0.033  -0.018  -0.033   0.012  -0.002  -0.007  -0.003  -0.006
 -0.002   0.008  -0.011  -0.008   0.001   0.001   0.002   0.002  -0.024  -0.034  -0.002  -0.000  -0.027  -0.005  -0.007  -0.000
 -0.001   0.062  -0.013   0.008   0.305   0.004  -0.007  -0.183  -0.010  -0.020  -0.012   0.033  -0.028  -0.003  -0.005  -0.002
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------


 optimized coefficients for linear combined projectors, energy window     -32.50     10.97
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.032   5.846   0.948   0.783   9.608
    3        2.032   5.846   0.948   0.784   9.611
    4        2.031   5.846   0.941   0.780   9.598
    5        2.030   5.844   0.931   0.775   9.581
    6        2.031   5.844   0.937   0.779   9.591
    7        2.031   5.846   0.943   0.781   9.601
    8        2.031   5.844   0.941   0.779   9.596
    9        2.041   5.838   1.017   0.811   9.708
   10        2.031   5.844   0.937   0.778   9.590
   11        2.030   5.844   0.932   0.777   9.583
   12        2.031   5.844   0.935   0.777   9.587
   13        2.031   5.846   0.939   0.779   9.595
   14        2.032   5.846   0.944   0.784   9.606
   15        2.032   5.846   0.943   0.784   9.604
   16        2.031   5.844   0.936   0.778   9.589
   17        2.072   5.812   0.753   1.171   9.808
   18        2.031   5.845   0.941   0.782   9.599
   19        2.032   5.847   0.948   0.784   9.611
   20        2.040   5.834   1.005   0.808   9.687
   21        2.070   5.823   0.796   1.144   9.833
   22        2.031   5.846   0.941   0.784   9.603
   23        2.032   5.846   0.947   0.783   9.609
   24        2.030   5.843   0.931   0.775   9.580
   25        2.032   5.847   0.947   0.786   9.612
   26        2.032   5.847   0.947   0.785   9.611
   27        2.031   5.845   0.939   0.780   9.595
   28        2.031   5.845   0.942   0.780   9.598
   29        2.033   5.847   0.952   0.787   9.618
   30        2.031   5.845   0.944   0.783   9.602
   31        2.033   5.847   0.951   0.790   9.621
   32        2.031   5.845   0.937   0.779   9.591
   33        1.576   3.501   0.000   0.000   5.077
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.509   0.000   0.000   5.087
   36        1.578   3.517   0.000   0.000   5.095
   37        1.578   3.513   0.000   0.000   5.091
   38        1.577   3.505   0.000   0.000   5.083
   39        1.578   3.516   0.000   0.000   5.094
   40        1.577   3.507   0.000   0.000   5.084
   41        1.576   3.503   0.000   0.000   5.080
   42        1.577   3.511   0.000   0.000   5.089
   43        1.577   3.507   0.000   0.000   5.084
   44        1.578   3.515   0.000   0.000   5.093
   45        1.576   3.502   0.000   0.000   5.079
   46        1.578   3.510   0.000   0.000   5.087
   47        1.578   3.516   0.000   0.000   5.095
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.078
   51        1.577   3.509   0.000   0.000   5.086
   52        1.576   3.502   0.000   0.000   5.078
   53        1.576   3.505   0.000   0.000   5.081
   54        1.577   3.508   0.000   0.000   5.086
   55        1.577   3.508   0.000   0.000   5.085
   56        1.577   3.509   0.000   0.000   5.086
   57        1.577   3.507   0.000   0.000   5.084
   58        1.578   3.512   0.000   0.000   5.090
   59        1.576   3.505   0.000   0.000   5.081
   60        1.578   3.518   0.000   0.000   5.097
   61        1.576   3.503   0.000   0.000   5.079
   62        1.576   3.503   0.000   0.000   5.080
   63        1.577   3.506   0.000   0.000   5.083
   64        1.579   3.524   0.000   0.000   5.103
   65        1.577   3.507   0.000   0.000   5.085
   66        1.576   3.501   0.000   0.000   5.078
   67        1.577   3.506   0.000   0.000   5.083
   68        1.574   3.496   0.000   0.000   5.070
   69        1.577   3.510   0.000   0.000   5.087
   70        1.577   3.506   0.000   0.000   5.083
   71        1.573   3.483   0.000   0.000   5.056
   72        1.575   3.494   0.000   0.000   5.069
   73        1.577   3.510   0.000   0.000   5.087
   74        1.578   3.510   0.000   0.000   5.088
   75        1.577   3.505   0.000   0.000   5.082
   76        1.577   3.505   0.000   0.000   5.082
   77        1.577   3.519   0.000   0.000   5.097
   78        1.577   3.507   0.000   0.000   5.084
   79        1.575   3.502   0.000   0.000   5.077
   80        1.576   3.514   0.000   0.000   5.090
   81        1.576   3.502   0.000   0.000   5.078
   82        1.578   3.519   0.000   0.000   5.098
   83        1.575   3.497   0.000   0.000   5.073
   84        1.578   3.523   0.000   0.000   5.101
   85        1.577   3.504   0.000   0.000   5.081
   86        1.577   3.502   0.000   0.000   5.078
   87        1.577   3.504   0.000   0.000   5.081
   88        1.577   3.506   0.000   0.000   5.082
   89        1.577   3.508   0.000   0.000   5.085
   90        1.577   3.510   0.000   0.000   5.087
   91        1.577   3.504   0.000   0.000   5.081
   92        1.577   3.506   0.000   0.000   5.083
   93        1.577   3.510   0.000   0.000   5.088
   94        1.577   3.506   0.000   0.000   5.083
   95        1.577   3.507   0.000   0.000   5.084
--------------------------------------------------
tot        164.445 407.946  29.945  25.813 628.148



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000  -0.000   0.000   0.000   0.000
    2       -0.000  -0.000   0.000   0.000   0.000
    3        0.000  -0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.001  -0.001
    6       -0.000   0.000  -0.000   0.000   0.000
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000  -0.001  -0.001
    9        0.000  -0.000   0.001   0.010   0.011
   10        0.000  -0.000   0.000   0.001   0.001
   11       -0.000  -0.000   0.000   0.004   0.004
   12        0.000  -0.000   0.000   0.004   0.004
   13        0.000  -0.000   0.000   0.001   0.001
   14        0.000   0.000  -0.001  -0.009  -0.010
   15        0.000   0.000  -0.001  -0.009  -0.010
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.003   0.007  -0.021  -0.867  -0.877
   18        0.000   0.000   0.000   0.001   0.001
   19        0.000  -0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.001   0.019   0.020
   21       -0.003  -0.007   0.020   0.805   0.816
   22       -0.000  -0.000   0.001   0.015   0.015
   23       -0.000  -0.000   0.000   0.001   0.001
   24        0.000  -0.000   0.000   0.005   0.005
   25       -0.000  -0.000   0.001   0.013   0.014
   26        0.000   0.000  -0.001  -0.009  -0.010
   27       -0.000   0.000   0.000   0.000   0.000
   28        0.000   0.000   0.000   0.001   0.001
   29       -0.000  -0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.002   0.002
   31       -0.000  -0.000   0.001   0.013   0.014
   32        0.000  -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.003
   35       -0.000  -0.000   0.000   0.000  -0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37       -0.000  -0.000   0.000   0.000  -0.000
   38       -0.000  -0.000   0.000   0.000  -0.000
   39       -0.000  -0.004   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.003
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.001
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53       -0.000  -0.000   0.000   0.000  -0.000
   54       -0.000  -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.001   0.000   0.000  -0.001
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.003
   61       -0.000  -0.000   0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000   0.000
   63        0.000  -0.000   0.000   0.000  -0.000
   64       -0.000  -0.000   0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.003
   69        0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.001   0.000   0.000  -0.001
   72       -0.000  -0.004   0.000   0.000  -0.004
   73       -0.000  -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.011   0.000   0.000   0.011
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.003
   80       -0.000  -0.001   0.000   0.000  -0.001
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.001   0.000   0.000  -0.001
   83       -0.000  -0.005   0.000   0.000  -0.005
   84       -0.001  -0.011   0.000   0.000  -0.011
   85       -0.000  -0.001   0.000   0.000  -0.001
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.001   0.000   0.000  -0.001
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.014   0.003  -0.003  -0.013

    CHARGE:  cpu time      0.0762: real time      0.0763
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.4298: real time     54.4582
    FORNL :  cpu time      0.6466: real time      0.6474
    STRESS:  cpu time      1.9478: real time      1.9490
    FORCOR:  cpu time      0.2720: real time      0.2720
    FORHAR:  cpu time      0.0241: real time      0.0241
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18356.81163-18363.36610-18372.61680     2.65672    38.92855   -11.13564
  Hartree  3581.50045  3577.53641  3577.38680     1.82567    15.35938     1.05014
  E(xc)   -2770.11462 -2770.11675 -2770.18029     0.00562     0.10226    -0.11205
  Local   -1458.89512 -1447.85397 -1439.28489    -4.66930   -53.92711     7.52559
  n-local   723.43316   723.39566   724.17947    -0.24489    -1.32181     1.80114
  augment  -573.64502  -573.88302  -573.47190     0.05265    -0.27205     1.58436
  Kinetic 15513.12406 15512.45965 15511.72992     1.04901     2.17283    -0.68506
  Fock     -981.00363  -980.62119  -980.55043    -0.20447    -0.91656    -1.98390
  -------------------------------------------------------------------------------------
  Total      37.75976    37.72278    37.36397     0.47102     0.12549    -1.95542
  in kB      48.95257    48.90463    48.43946     0.61064     0.16269    -2.53505
  external pressure =       48.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.205E+01 -.149E+02 -.127E+02   -.252E+01 0.146E+02 0.125E+02   0.343E+00 0.181E+00 0.188E+00   -.466E-04 0.216E-03 0.200E-03
   0.768E+01 -.517E+01 -.141E+02   -.764E+01 0.538E+01 0.138E+02   0.939E-01 -.124E+00 0.219E+00   0.508E-04 0.392E-04 0.153E-03
   0.132E+02 -.106E+02 -.602E+01   -.130E+02 0.104E+02 0.638E+01   -.155E+00 0.799E-01 -.202E+00   0.825E-04 0.207E-03 -.516E-04
   -.122E+00 -.711E+01 -.192E+01   0.175E+00 0.707E+01 0.205E+01   -.166E+00 0.101E+00 -.148E+00   0.546E-04 0.108E-03 0.128E-03
   -.431E+02 -.337E+02 -.412E+02   0.422E+02 0.335E+02 0.412E+02   0.687E+00 0.612E-01 0.574E-01   -.714E-04 0.293E-04 0.214E-03
   0.351E+02 0.531E+02 -.376E+02   -.349E+02 -.520E+02 0.376E+02   -.125E+00 -.949E+00 0.247E-01   -.295E-04 -.225E-03 0.228E-03
   0.222E+01 -.226E+01 -.301E+01   -.218E+01 0.217E+01 0.306E+01   -.442E-01 0.231E+00 -.938E-01   0.161E-03 -.340E-04 0.150E-03
   -.415E+02 -.507E+02 -.384E+02   0.408E+02 0.502E+02 0.378E+02   0.643E+00 0.612E+00 0.523E+00   -.767E-04 0.233E-03 -.814E-06
   0.122E+03 -.112E+03 -.110E+03   -.120E+03 0.111E+03 0.109E+03   -.116E+01 0.828E+00 0.891E+00   -.165E-03 0.195E-03 0.285E-03
   0.462E+02 0.436E+02 -.370E+02   -.458E+02 -.428E+02 0.367E+02   -.358E+00 -.716E+00 0.326E+00   0.123E-03 -.282E-03 -.811E-05
   0.361E+02 -.452E+02 0.369E+02   -.356E+02 0.443E+02 -.363E+02   -.416E+00 0.606E+00 -.449E+00   -.107E-03 0.434E-03 -.219E-03
   0.377E+02 -.317E+02 0.380E+02   -.374E+02 0.317E+02 -.374E+02   -.210E+00 0.106E-01 -.495E+00   0.259E-04 0.117E-03 -.208E-03
   0.260E+01 -.531E+01 0.308E+01   -.249E+01 0.508E+01 -.303E+01   0.221E-01 0.900E-01 0.696E-01   0.157E-03 0.205E-03 0.558E-04
   -.168E+02 -.208E+01 -.180E+02   0.170E+02 0.165E+01 0.179E+02   -.111E+00 0.291E+00 -.653E-01   0.555E-04 -.110E-03 0.197E-03
   0.673E+01 0.109E+02 -.146E+02   -.634E+01 -.113E+02 0.147E+02   -.296E+00 0.308E+00 -.168E+00   -.175E-03 -.317E-04 0.232E-03
   -.425E+02 -.266E+02 -.380E+02   0.423E+02 0.265E+02 0.374E+02   0.175E+00 -.141E+00 0.509E+00   0.120E-03 0.106E-03 0.531E-04
   -.114E+03 0.125E+03 -.112E+03   0.115E+03 -.125E+03 0.113E+03   0.191E+00 -.391E+00 0.254E+00   -.609E-03 0.103E-03 0.374E-04
   0.304E+02 0.306E+02 -.385E+02   -.302E+02 -.309E+02 0.382E+02   -.202E-01 0.366E+00 0.288E+00   -.798E-04 0.163E-04 -.274E-03
   -.103E+02 -.195E+02 0.313E+00   0.102E+02 0.193E+02 -.521E+00   -.552E-02 0.203E+00 0.203E+00   0.990E-04 0.184E-03 -.135E-03
   -.111E+03 -.108E+03 0.127E+03   0.110E+03 0.107E+03 -.125E+03   0.784E+00 0.706E+00 -.143E+01   0.120E-03 0.129E-03 -.337E-03
   0.108E+03 0.110E+03 0.107E+03   -.108E+03 -.111E+03 -.108E+03   0.150E+00 -.297E-01 0.199E+00   0.426E-03 -.184E-02 -.577E-03
   0.126E+02 0.862E+01 0.163E+01   -.130E+02 -.876E+01 -.180E+01   0.318E+00 0.272E+00 0.133E+00   0.373E-03 -.217E-04 -.151E-03
   -.240E+01 -.173E+02 0.119E+02   0.271E+01 0.170E+02 -.118E+02   -.232E+00 0.229E+00 -.184E-01   -.156E-03 0.238E-03 0.204E-04
   0.443E+02 -.332E+02 0.410E+02   -.435E+02 0.330E+02 -.407E+02   -.704E+00 0.632E-01 -.301E+00   -.632E-04 -.826E-05 -.178E-04
   0.121E+02 0.307E+01 0.119E+02   -.123E+02 -.337E+01 -.122E+02   0.237E+00 0.164E+00 0.267E+00   0.207E-03 -.244E-03 0.303E-04
   -.191E+02 0.189E+02 0.105E+02   0.192E+02 -.190E+02 -.983E+01   -.776E-01 0.986E-01 -.617E+00   0.136E-03 -.106E-03 -.428E-04
   -.410E+02 0.391E+02 0.323E+02   0.408E+02 -.385E+02 -.322E+02   0.107E+00 -.537E+00 0.161E-01   0.794E-04 -.188E-03 -.196E-03
   -.323E+02 0.334E+02 0.290E+02   0.322E+02 -.337E+02 -.291E+02   0.847E-01 0.427E+00 0.144E+00   -.419E-03 0.567E-04 -.230E-03
   -.108E+02 0.499E+01 0.133E+02   0.108E+02 -.445E+01 -.131E+02   0.346E-02 -.429E+00 -.571E-01   0.572E-04 0.371E-04 -.357E-04
   -.394E+02 0.416E+02 0.413E+02   0.389E+02 -.410E+02 -.412E+02   0.330E+00 -.628E+00 -.282E+00   -.230E-03 -.282E-03 0.604E-04
   -.813E+00 0.871E+01 0.135E+02   0.411E+00 -.897E+01 -.140E+02   0.358E+00 0.340E+00 0.328E+00   -.125E-05 0.103E-03 0.293E-03
   -.286E+01 0.463E+00 0.426E+01   0.276E+01 -.441E+00 -.424E+01   0.271E-01 0.744E-01 -.261E-01   0.240E-04 -.355E-04 0.410E-04
   -.469E+01 -.538E+00 0.137E+01   0.554E+01 0.519E+00 -.145E+01   -.679E+00 0.756E-01 -.804E-02   0.374E-04 -.238E-04 -.279E-04
   -.350E+02 0.358E+02 0.113E+02   0.358E+02 -.363E+02 -.122E+02   -.835E+00 0.466E+00 0.667E+00   -.221E-04 -.144E-03 -.159E-03
   -.333E+02 -.992E+01 0.312E+02   0.339E+02 0.111E+02 -.315E+02   -.458E+00 -.111E+01 0.889E-01   -.137E-04 -.866E-04 -.108E-03
   0.330E+02 0.361E+02 -.278E+01   -.339E+02 -.367E+02 0.314E+01   0.105E+01 0.706E+00 -.498E+00   0.244E-03 -.177E-03 -.196E-03
   0.737E+01 0.201E-01 -.557E+01   -.794E+01 -.167E+00 0.617E+01   0.471E+00 0.358E-01 -.444E+00   0.993E-04 0.418E-04 -.709E-04
   -.307E+02 -.330E+02 0.762E+01   0.308E+02 0.336E+02 -.844E+01   -.724E-01 -.401E+00 0.899E+00   0.511E-04 0.122E-03 -.103E-04
   0.312E+02 -.626E+01 0.339E+02   -.314E+02 0.676E+01 -.348E+02   0.274E+00 -.458E+00 0.896E+00   0.829E-04 -.955E-04 -.112E-03
   0.285E+01 0.137E+01 0.970E+00   -.317E+01 -.901E+00 -.370E+00   0.320E+00 -.377E+00 -.481E+00   0.958E-04 -.111E-03 -.413E-04
   -.213E+01 -.300E+01 0.591E+01   0.178E+01 0.328E+01 -.616E+01   0.269E+00 -.335E+00 0.302E+00   -.589E-04 0.670E-04 -.390E-04
   -.317E+01 -.696E+01 -.137E+01   0.371E+01 0.790E+01 0.121E+01   -.490E+00 -.860E+00 0.177E+00   0.418E-04 -.262E-04 0.389E-04
   -.179E+01 0.118E+01 -.423E+01   0.119E+01 -.657E+00 0.431E+01   0.553E+00 -.448E+00 -.148E+00   -.613E-04 -.472E-04 0.843E-04
   -.396E+02 -.104E+02 -.350E+02   0.404E+02 0.111E+02 0.354E+02   -.875E+00 -.561E+00 -.372E+00   0.319E-05 0.137E-04 0.146E-03
   0.217E+01 0.298E+01 0.184E+01   -.246E+01 -.403E+01 -.183E+01   0.248E+00 0.922E+00 -.107E+00   -.115E-03 0.161E-03 -.127E-03
   0.250E+02 -.215E+02 -.125E+02   -.249E+02 0.214E+02 0.138E+02   -.243E+00 0.157E+00 -.107E+01   -.508E-04 0.171E-03 -.783E-04
   0.336E-01 0.363E+02 0.377E+02   -.138E+00 -.371E+02 -.392E+02   -.411E-01 0.689E+00 0.126E+01   -.252E-03 -.622E-04 0.161E-03
   0.813E+01 0.647E+01 0.549E+01   -.833E+01 -.738E+01 -.519E+01   0.184E+00 0.805E+00 -.283E+00   0.862E-04 0.162E-03 -.115E-04
   -.690E+01 -.885E+01 0.390E+01   0.774E+01 0.911E+01 -.351E+01   -.719E+00 -.229E+00 -.206E+00   0.639E-04 0.807E-04 -.472E-04
   -.616E+01 0.715E+00 -.278E+01   0.682E+01 -.875E+00 0.319E+01   -.514E+00 0.210E+00 -.211E+00   -.441E-04 -.808E-04 0.689E-04
   0.732E+01 0.862E+01 0.165E+01   -.737E+01 -.867E+01 -.181E+01   -.459E-01 -.324E-01 0.187E+00   0.773E-04 -.101E-03 0.124E-03
   0.454E+01 -.483E+01 -.232E+01   -.522E+01 0.547E+01 0.263E+01   0.628E+00 -.608E+00 -.217E+00   0.671E-04 0.330E-04 0.620E-04
   -.646E+01 -.879E+01 0.358E+01   0.627E+01 0.905E+01 -.398E+01   0.186E+00 -.269E+00 0.376E+00   -.137E-04 0.577E-04 0.418E-04
   0.256E+02 -.105E+02 -.268E+02   -.258E+02 0.113E+02 0.268E+02   0.188E+00 -.673E+00 -.371E-01   -.272E-04 -.808E-04 0.967E-04
   -.880E+01 0.355E+01 -.708E+01   0.949E+01 -.312E+01 0.725E+01   -.478E+00 -.424E+00 -.139E+00   0.951E-04 -.584E-04 0.400E-04
   0.737E+00 0.744E+01 -.243E+01   -.186E+01 -.800E+01 0.206E+01   0.103E+01 0.361E+00 0.265E+00   -.211E-04 0.881E-05 0.500E-04
   -.899E+01 -.268E+02 0.300E+02   0.998E+01 0.269E+02 -.304E+02   -.872E+00 -.451E-01 0.245E+00   -.875E-04 0.152E-03 -.115E-03
   0.808E+01 0.281E+01 -.491E+00   -.886E+01 -.325E+01 0.501E+00   0.597E+00 0.300E+00 0.712E-01   -.810E-04 0.889E-04 0.113E-03
   0.814E+01 -.360E+01 -.236E+01   -.832E+01 0.319E+01 0.282E+01   0.138E+00 0.370E+00 -.379E+00   0.129E-04 0.737E-04 0.673E-04
   0.130E+02 0.424E+02 -.336E+02   -.137E+02 -.435E+02 0.338E+02   0.508E+00 0.944E+00 -.354E+00   -.112E-03 -.897E-04 0.716E-04
   0.127E+02 0.352E+01 -.109E+02   -.135E+02 -.397E+01 0.113E+02   0.697E+00 0.342E+00 -.368E+00   0.223E-04 0.659E-04 0.177E-04
   -.190E+01 -.743E+01 -.881E+01   0.205E+01 0.750E+01 0.922E+01   -.131E+00 -.923E-01 -.290E+00   0.370E-04 0.596E-04 0.422E-04
   0.109E+02 -.284E+02 -.264E+02   -.117E+02 0.285E+02 0.261E+02   0.766E+00 -.676E-01 0.260E+00   -.166E-04 0.108E-03 0.101E-03
   0.340E+00 -.120E+01 0.235E+00   0.140E+01 -.445E+00 -.189E+01   -.144E+01 0.139E+01 0.140E+01   -.300E-04 0.105E-03 0.813E-04
   0.933E+01 0.340E+01 -.111E+02   -.106E+02 -.380E+01 0.108E+02   0.885E+00 0.327E+00 0.245E+00   0.571E-04 -.216E-04 0.538E-04
   0.171E+01 -.153E+02 -.488E+01   -.210E+01 0.154E+02 0.545E+01   0.363E+00 -.141E+00 -.413E+00   0.499E-04 0.828E-04 -.388E-04
   -.139E+02 -.165E+02 -.189E+02   0.137E+02 0.166E+02 0.193E+02   0.185E+00 -.144E+00 -.290E+00   0.107E-04 0.669E-04 0.587E-04
   0.169E+02 -.133E+02 -.763E+02   -.181E+02 0.144E+02 0.765E+02   0.109E+01 -.988E+00 -.177E+00   -.362E-04 -.110E-03 0.433E-04
   0.107E+02 0.116E+02 -.149E+02   -.104E+02 -.108E+02 0.148E+02   -.165E+00 -.808E+00 0.922E-01   0.271E-04 -.861E-04 0.104E-04
   -.389E+01 0.379E+01 0.129E+01   0.428E+01 -.429E+01 -.153E+01   -.413E+00 0.428E+00 0.268E+00   0.690E-04 0.207E-04 0.330E-04
   0.690E+01 -.751E+02 -.101E+01   -.734E+01 0.745E+02 0.112E+01   0.343E+00 0.795E+00 -.541E-01   -.183E-04 0.296E-03 -.195E-04
   0.765E+02 -.183E+02 -.614E+01   -.765E+02 0.199E+02 0.702E+01   0.115E+00 -.158E+01 -.104E+01   -.344E-03 -.129E-03 -.190E-04
   0.155E+01 0.183E+02 0.537E+00   -.159E+01 -.188E+02 -.511E+00   -.643E-01 0.332E+00 0.131E-01   0.127E-03 -.103E-03 -.559E-04
   0.165E+02 -.144E+02 0.111E+02   -.164E+02 0.146E+02 -.106E+02   -.128E+00 -.149E+00 -.366E+00   0.477E-05 0.112E-03 -.690E-04
   0.298E+01 0.381E+01 0.186E+02   -.333E+01 -.418E+01 -.191E+02   0.355E+00 0.291E+00 0.343E+00   0.478E-04 -.191E-04 -.642E-04
   0.103E+01 0.598E+01 -.404E+01   -.117E+01 -.694E+01 0.458E+01   0.583E-01 0.887E+00 -.367E+00   0.486E-04 0.591E-04 0.435E-04
   -.120E+02 0.140E+02 -.107E+02   0.114E+02 -.135E+02 0.990E+01   0.314E+00 -.258E+00 0.491E+00   -.159E-04 -.792E-04 0.125E-03
   -.339E+01 -.661E+01 -.157E+02   0.400E+01 0.734E+01 0.159E+02   -.673E+00 -.586E+00 -.184E+00   -.706E-04 0.614E-04 0.337E-04
   -.745E+02 -.899E+01 0.132E+02   0.745E+02 0.982E+01 -.141E+02   0.239E+00 -.843E+00 0.837E+00   0.570E-04 0.102E-04 -.592E-04
   -.194E+01 0.787E+02 0.992E+01   0.212E+01 -.795E+02 -.105E+02   -.111E+00 0.936E+00 0.264E+00   -.327E-03 -.405E-05 -.423E-03
   0.108E+02 -.865E+01 0.838E+00   -.105E+02 0.950E+01 -.108E+01   -.226E+00 -.550E+00 0.307E+00   0.569E-04 0.138E-03 -.121E-03
   -.103E+01 0.225E+01 -.645E+00   -.750E+00 -.450E+01 0.270E+01   0.160E+01 0.199E+01 -.178E+01   0.265E-04 0.110E-03 -.912E-04
   -.941E+01 -.148E+02 0.664E+02   0.103E+02 0.163E+02 -.655E+02   -.906E+00 -.156E+01 -.615E+00   -.130E-03 -.243E-03 -.292E-03
   0.108E+02 0.949E+01 0.131E+02   -.102E+02 -.868E+01 -.127E+02   -.279E+00 -.563E+00 -.308E+00   0.253E-03 -.170E-03 0.531E-04
   -.192E+01 0.478E+01 -.256E+00   0.221E+01 -.528E+01 0.439E+00   -.296E+00 0.352E+00 -.862E-01   0.964E-04 0.518E-04 -.234E-04
   0.868E+00 -.179E+02 0.835E+00   -.972E+00 0.183E+02 -.872E+00   0.718E-01 -.313E+00 -.612E-01   -.474E-04 0.713E-04 0.637E-04
   0.186E+02 -.122E+01 -.233E+01   -.189E+02 0.134E+01 0.246E+01   0.209E+00 -.133E+00 -.397E-01   0.349E-04 -.550E-04 0.651E-04
   -.348E+01 0.516E+01 0.177E+01   0.365E+01 -.557E+01 -.196E+01   -.124E+00 0.377E+00 0.165E+00   0.633E-04 -.648E-04 0.576E-04
   -.216E+02 0.139E+01 -.872E+00   0.224E+02 -.150E+01 0.120E+01   -.693E+00 0.204E-01 -.381E+00   -.403E-04 0.326E-04 -.815E-04
   -.136E+02 0.178E+02 0.204E+02   0.136E+02 -.181E+02 -.211E+02   -.385E-01 0.252E+00 0.434E+00   -.107E-03 -.809E-04 -.535E-04
   -.446E+01 -.256E+01 0.144E+02   0.477E+01 0.266E+01 -.144E+02   -.192E+00 -.479E-01 0.607E-01   -.126E-03 0.178E-03 -.220E-04
   -.143E+02 0.318E+01 -.112E+01   0.142E+02 -.365E+01 0.891E+00   0.191E+00 0.430E+00 0.180E+00   -.325E-04 -.502E-04 0.566E-04
   0.913E+00 0.140E+02 0.565E+01   -.889E+00 -.137E+02 -.654E+01   -.533E-01 -.283E+00 0.619E+00   -.775E-04 -.785E-04 0.157E-03
   -.463E+01 -.536E+00 0.125E+01   0.542E+01 0.382E+00 -.136E+01   -.756E+00 0.119E+00 0.147E+00   0.553E-04 0.816E-04 0.109E-03
   -.455E+01 0.783E+01 -.111E+01   0.486E+01 -.862E+01 0.114E+01   -.277E+00 0.566E+00 -.166E-02   -.402E-04 0.407E-04 0.679E-04
 -----------------------------------------------------------------------------------------------
   -.150E+01 -.479E+01 0.900E-01   0.167E-12 -.625E-12 -.117E-12   0.132E+01 0.234E+01 0.867E-01   -.931E-04 -.146E-03 -.244E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38687      0.00673     -0.04583        -0.031059      0.013899     -0.002765
      8.06982      2.71793     -0.05777         0.161657      0.046566     -0.029204
      8.08499      0.01378      2.62816         0.051874     -0.103244      0.095523
      0.03495      0.03663     10.70387        -0.169126      0.100404     -0.063455
      2.69382      2.71865     -0.00555        -0.002774     -0.161456      0.048297
      5.38089      5.41399      0.01080         0.081754     -0.184922      0.049319
      8.07270      8.07482     10.71430        -0.016502      0.213685     -0.081096
      2.68666      0.01996      2.66029         0.074838      0.321379      0.104067
      5.47692      2.61223      2.57103        -0.108822      0.092486     -0.006517
      8.05122      5.41517      2.66560        -0.115814     -0.132422      0.096595
      5.37603      0.02982      5.34487        -0.073766     -0.061155     -0.042414
      8.02832      2.72075      5.33362         0.089975     -0.006889     -0.031997
      8.05492      0.04012      7.98419         0.145942     -0.109832      0.139236
      0.00736      5.40384      0.02011         0.038037     -0.055409     -0.133937
      2.70852      8.08046      0.03407         0.004253      0.060944     -0.096539
      0.00966      2.73655      2.65492         0.025464     -0.315274      0.060066
      2.64604      5.44225      2.66947        -0.028192      0.033014      0.012214
      5.36690      8.05529      2.68708         0.195961      0.214772      0.065363
     -0.00316      0.03117      5.32171        -0.103800     -0.004990      0.055147
      2.59412      2.65797      5.44720        -0.068918     -0.217933      0.055389
      5.41347      5.46687      5.43155         0.027191     -0.066095      0.056543
      8.05152      8.07262      5.34016        -0.015428      0.218899      0.006964
      2.69842      0.02472      8.04946         0.012703     -0.029286      0.021842
      5.37842      2.72186      8.01590        -0.113090     -0.057417     -0.006321
      8.04794      5.40543      8.04113         0.128638     -0.084261      0.070117
      0.00994      8.08881      2.70932         0.023005      0.015841     -0.165506
     -0.00592      5.41782      5.38290        -0.029209     -0.094833      0.113196
      2.68618      8.07026      5.39244         0.008033      0.200127      0.088095
     -0.01373      2.73820      8.04263        -0.082582     -0.011867      0.087479
      2.67287      5.42642      8.09293        -0.038294     -0.144245     -0.201638
      5.36991      8.08012      8.06044         0.071602      0.183972     -0.050715
      0.01140      8.09208      8.05073        -0.072413      0.123417     -0.013322
      9.33774      4.07042      4.03583         0.076135      0.076984     -0.091856
      1.29463      6.78406      4.12467        -0.138464      0.038353     -0.094200
      1.29862      4.08071      6.78518         0.123653     -0.119777     -0.251289
      6.74524      6.73978      3.99617         0.339639      0.191304     -0.227223
      9.39580      9.44133      3.97964        -0.029349     -0.102399      0.088161
      1.34236      1.33760      3.98939         0.032409      0.087931      0.215090
      6.74489      4.02111      6.73781         0.095370     -0.036759      0.172212
      9.39966      6.74620      6.68615         0.047532      0.034518      0.043775
      1.34959      9.44999      6.69909        -0.048290     -0.106073      0.093437
      9.38328      4.06456      9.39475        -0.013798     -0.046318      0.043239
      1.35617      6.75651      9.44211         0.037406      0.011335     -0.092541
      1.34874      4.00568      1.31301        -0.196182      0.092368     -0.066862
      4.02552      9.48384      4.02947        -0.000904     -0.000970     -0.104792
      6.75397      1.30233      3.95522        -0.107907      0.053052      0.008261
      4.00762      6.77851      6.84551        -0.157888      0.039724     -0.045497
      6.70579      9.44182      6.67078         0.005142      0.018151     -0.021550
      9.36849      1.38720      6.61979         0.016200      0.002288      0.155383
      4.01231      4.05236      9.33608         0.077980      0.091637      0.169853
      6.72692      6.74854      9.39580        -0.103701     -0.087203      0.064865
      9.40949      9.43175      9.34618         0.043046     -0.058366      0.064122
      1.36750      1.39660      9.36645         0.013348     -0.040064      0.030773
      6.78116      4.03312      1.29777         0.017566      0.079787      0.014495
      9.36416      6.75071      1.33914         0.142499     -0.051877      0.010124
      1.37286      9.44787      1.35540         0.053968     -0.146498     -0.067450
      4.00858      1.34164      6.72534        -0.017290      0.051309     -0.108686
      4.05020      9.42839      9.37711        -0.089115     -0.087730      0.100116
      6.73163      1.38712      9.32094        -0.024820      0.010475      0.022142
      4.08703      6.76315      1.35723        -0.129759      0.050090     -0.206708
      6.74579      9.42041      1.30528        -0.050055     -0.051121      0.023088
      9.40586      1.39223      1.26351         0.006836     -0.030627      0.077924
      4.04778      1.30888      1.30814         0.047243      0.074006      0.044876
      6.73211      1.35787      1.27188         0.083407     -0.050405     -0.045965
      9.44283      4.08013      1.36007        -0.222077     -0.021099     -0.094961
      9.40466      1.39347      3.94070         0.022229     -0.041041      0.104219
      1.36098      1.37012      1.31535         0.008461     -0.020253      0.053408
      4.09798      4.00594      1.42618         0.059168     -0.055943      0.022635
      6.70651      6.73686      1.32974         0.102302     -0.160051      0.018078
      9.44010      9.42741      1.30067        -0.086661     -0.009512      0.058320
      4.04471      1.56926      4.01406        -0.045423      0.280574      0.055996
      6.53555      3.99645      3.99437         0.132140     -0.173942     -0.321500
      9.40614      6.74752      4.00514        -0.117229     -0.050270      0.045403
      6.69008      1.38029      6.63478        -0.061702     -0.049324      0.086686
      9.37829      4.06912      6.71242         0.063633     -0.027483     -0.092976
      9.41582      1.37037      9.31031        -0.070776      0.062072      0.125215
      1.33582      6.75436      1.38022        -0.209884      0.222668     -0.268175
      4.06254      9.39819      1.34073        -0.159465      0.068099     -0.029963
      1.37264      4.02616      4.08769         0.197341     -0.143996      0.092313
      4.00180      6.72228      4.10514         0.060655      0.283197     -0.286824
      6.70517      9.37421      3.99065         0.044291      0.229808      0.111437
      1.31575      1.38244      6.69019         0.058961      0.038598      0.004115
      3.96746      4.03008      6.52736        -0.183053     -0.257148      0.219828
      6.73550      6.77119      6.73411         0.210367      0.174800      0.107168
      9.40165      9.43454      6.65902        -0.041262     -0.093353      0.080935
      4.05397      1.37762      9.39277        -0.016779     -0.011407     -0.104913
      6.69160      4.06818      9.37268        -0.015894     -0.025762      0.089784
      9.40835      6.74021      9.38056         0.037355      0.021969      0.004359
      1.34831      9.42498      4.02907         0.013463     -0.068205     -0.112243
      1.34793      6.75703      6.78232        -0.063410     -0.073918     -0.201335
      4.02805      9.41828      6.69613         0.104108      0.054268      0.032380
      1.32665      4.07182      9.41789         0.091844      0.030315     -0.022591
      4.04033      6.73719      9.47815        -0.032872     -0.020214     -0.188505
      6.74041      9.43205      9.35123        -0.086800     -0.011720      0.060853
      1.36997      9.44342      9.39265        -0.016027     -0.136726      0.033512
 -----------------------------------------------------------------------------------
    total drift:                               -0.005487     -0.261597      0.036542


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1020.96736400 eV

  energy  without entropy=    -1020.96736400  energy(sigma->0) =    -1020.96736400

 d Force = 0.1755532E+00[ 0.111E+00, 0.240E+00]  d Energy = 0.1787723E+00-0.322E-02
 d Force =-0.3421118E+01[-0.480E+01,-0.204E+01]  d Ewald  =-0.3423531E+01 0.241E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9791: real time      3.9811


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.178772  1 .order   -0.175553   -0.239958   -0.111148
  (g-gl).g = 0.343E+00      g.g   = 0.363E+00  gl.gl    = 0.442E+00
 g(Force)  = 0.363E+00   g(Stress)= 0.000E+00 ortho     = 0.223E-01
 gamma     =   0.77556
 trial     =   0.63170
 opt step  =   1.06666  (harmonic =   1.17679) maximal distance =0.05536086
 next E    = -1021.006680   (d E  =  -0.21809)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0269: real time      0.0769
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64517.00 KBytes
  max/ min on nodes  :       4810.56       3674.00

    ORTHCH:  cpu time      0.2135: real time      0.2135
     LOOP+:  cpu time   1290.3811: real time   1291.6790


--------------------------------------- Ionic step       33  -------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2682: real time      0.2682
    SETDIJ:  cpu time      3.7056: real time      3.7074
     EDDAV:  cpu time     25.8935: real time     25.9106
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.9463: real time     29.9652

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.5520117E+00  (-0.3457934E+01)
 number of electron     761.9999974 magnetization       0.0000000
 augmentation part      -16.3232906 magnetization      -0.0106074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10739.98088288
  -exchange      EXHF   =      2069.31001082
  -V(xc)+E(xc)   XCENC  =      1528.24822285
  PAW double counting   =     61025.35712502   -60417.13392335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.89472242
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.41535105 eV

  energy without entropy =    -1020.41535105  energy(sigma->0) =    -1020.41535105
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2968
    SETDIJ:  cpu time      3.7020: real time      3.7037
     EDDAV:  cpu time     27.2712: real time     27.2888
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0761: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3298: real time     31.3681

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.5522201E+00  (-0.2496917E+00)
 number of electron     761.9999978 magnetization       0.0000000
 augmentation part      -16.3040841 magnetization      -0.0078008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10738.88316773
  -exchange      EXHF   =      2069.27306656
  -V(xc)+E(xc)   XCENC  =      1528.20651166
  PAW double counting   =     61032.72863180   -60424.48128573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4693.49014662
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.96757116 eV

  energy without entropy =    -1020.96757116  energy(sigma->0) =    -1020.96757116
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2953
    SETDIJ:  cpu time      3.7019: real time      3.7037
     EDDAV:  cpu time     27.6362: real time     27.6545
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.6974: real time     31.7334

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.4012256E-01  (-0.2335183E-01)
 number of electron     761.9999981 magnetization       0.0000000
 augmentation part      -16.2922356 magnetization      -0.0010566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10739.90003301
  -exchange      EXHF   =      2069.54976324
  -V(xc)+E(xc)   XCENC  =      1528.25763174
  PAW double counting   =     61032.33540197   -60424.10813123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.82114533
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00769371 eV

  energy without entropy =    -1021.00769371  energy(sigma->0) =    -1021.00769371
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2959
    SETDIJ:  cpu time      3.7018: real time      3.7031
     EDDAV:  cpu time     27.9712: real time     27.9902
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0341: real time     32.0678

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) : 0.9910669E-03  (-0.5346367E-02)
 number of electron     761.9999982 magnetization       0.0000000
 augmentation part      -16.2868967 magnetization       0.0030838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.55063273
  -exchange      EXHF   =      2069.55191054
  -V(xc)+E(xc)   XCENC  =      1528.28373641
  PAW double counting   =     61030.76592065   -60422.58441119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.15204524
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00670265 eV

  energy without entropy =    -1021.00670265  energy(sigma->0) =    -1021.00670265
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2960
    SETDIJ:  cpu time      3.7057: real time      3.7069
     EDDAV:  cpu time     27.8004: real time     27.8185
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0959: real time      0.0959
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8860: real time     31.9195

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.9185663E-04  (-0.2424665E-02)
 number of electron     761.9999983 magnetization       0.0000000
 augmentation part      -16.2889771 magnetization       0.0033705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.73399454
  -exchange      EXHF   =      2069.49832451
  -V(xc)+E(xc)   XCENC  =      1528.28093954
  PAW double counting   =     61029.80438076   -60421.66762259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.86745737
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00661079 eV

  energy without entropy =    -1021.00661079  energy(sigma->0) =    -1021.00661079
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2957
    SETDIJ:  cpu time      3.7010: real time      3.7022
     EDDAV:  cpu time     28.1478: real time     28.1660
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2234: real time     32.2439

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) :-0.4869603E-03  (-0.9515090E-03)
 number of electron     761.9999984 magnetization       0.0000000
 augmentation part      -16.2873118 magnetization       0.0027020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.88294368
  -exchange      EXHF   =      2069.50965389
  -V(xc)+E(xc)   XCENC  =      1528.28355629
  PAW double counting   =     61028.86830931   -60420.74890532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.71558715
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00709775 eV

  energy without entropy =    -1021.00709775  energy(sigma->0) =    -1021.00709775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2947
    SETDIJ:  cpu time      3.7463: real time      3.7479
     EDDAV:  cpu time     28.1641: real time     28.1820
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2688: real time     32.3034

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.3452371E-03  (-0.3803899E-03)
 number of electron     761.9999984 magnetization       0.0000000
 augmentation part      -16.2894445 magnetization       0.0027996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.91518075
  -exchange      EXHF   =      2069.48993739
  -V(xc)+E(xc)   XCENC  =      1528.28465610
  PAW double counting   =     61028.31153516   -60420.20231863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.65489116
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00744299 eV

  energy without entropy =    -1021.00744299  energy(sigma->0) =    -1021.00744299
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2952
    SETDIJ:  cpu time      3.6990: real time      3.7008
     EDDAV:  cpu time     28.1638: real time     28.1825
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2211: real time     32.2575

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.1109172E-03  (-0.1634145E-03)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2890677 magnetization       0.0036495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.91291434
  -exchange      EXHF   =      2069.49090253
  -V(xc)+E(xc)   XCENC  =      1528.28626312
  PAW double counting   =     61027.95957898   -60419.85250615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.65769695
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00755391 eV

  energy without entropy =    -1021.00755391  energy(sigma->0) =    -1021.00755391
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2963
    SETDIJ:  cpu time      3.7042: real time      3.7061
     EDDAV:  cpu time     28.1361: real time     28.1553
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2014: real time     32.2377

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.9089236E-04  (-0.8157418E-04)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2878868 magnetization       0.0048118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.90252646
  -exchange      EXHF   =      2069.49089778
  -V(xc)+E(xc)   XCENC  =      1528.28695130
  PAW double counting   =     61027.69015665   -60419.58706456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.66487840
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00764480 eV

  energy without entropy =    -1021.00764480  energy(sigma->0) =    -1021.00764480
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2954
    SETDIJ:  cpu time      3.7050: real time      3.7064
     EDDAV:  cpu time     28.1406: real time     28.1588
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2043: real time     32.2397

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.5291126E-04  (-0.4624916E-04)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2870125 magnetization       0.0057575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.90893787
  -exchange      EXHF   =      2069.49516448
  -V(xc)+E(xc)   XCENC  =      1528.28761273
  PAW double counting   =     61027.58549828   -60419.48840805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.65744618
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00769771 eV

  energy without entropy =    -1021.00769771  energy(sigma->0) =    -1021.00769771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2955
    SETDIJ:  cpu time      3.7062: real time      3.7079
     EDDAV:  cpu time     27.7660: real time     27.7833
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8473: real time     31.8665

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.2909557E-04  (-0.3030143E-04)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2868051 magnetization       0.0061778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.92410855
  -exchange      EXHF   =      2069.49560468
  -V(xc)+E(xc)   XCENC  =      1528.28787387
  PAW double counting   =     61027.51316937   -60419.42133405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.63775104
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00772680 eV

  energy without entropy =    -1021.00772680  energy(sigma->0) =    -1021.00772680
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2952
    SETDIJ:  cpu time      3.7093: real time      3.7105
     EDDAV:  cpu time     27.7599: real time     27.7793
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8262: real time     31.8637

 eigenvalue-minimisations  :  3384
 total energy-change (2. order) :-0.2086872E-04  (-0.1794007E-04)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2868429 magnetization       0.0065250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.93782710
  -exchange      EXHF   =      2069.49506676
  -V(xc)+E(xc)   XCENC  =      1528.28809298
  PAW double counting   =     61027.48502238   -60419.39634379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.62057780
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00774767 eV

  energy without entropy =    -1021.00774767  energy(sigma->0) =    -1021.00774767
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2960
    SETDIJ:  cpu time      3.6952: real time      3.6967
     EDDAV:  cpu time     27.3876: real time     27.4073
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4571: real time     31.4789

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.1334541E-04  (-0.1104037E-04)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2868865 magnetization       0.0068536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.94857853
  -exchange      EXHF   =      2069.49474777
  -V(xc)+E(xc)   XCENC  =      1528.28841111
  PAW double counting   =     61027.45660120   -60419.36934201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.60841944
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00776102 eV

  energy without entropy =    -1021.00776102  energy(sigma->0) =    -1021.00776102
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2958
    SETDIJ:  cpu time      3.7033: real time      3.7051
     EDDAV:  cpu time     26.8093: real time     26.8291
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.8709: real time     30.9099

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.8595650E-05  (-0.7305422E-05)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2867875 magnetization       0.0072011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.95392570
  -exchange      EXHF   =      2069.49481626
  -V(xc)+E(xc)   XCENC  =      1528.28872192
  PAW double counting   =     61027.44532044   -60419.35893342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.60258802
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00776961 eV

  energy without entropy =    -1021.00776961  energy(sigma->0) =    -1021.00776961
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2954
    SETDIJ:  cpu time      3.7015: real time      3.7035
     EDDAV:  cpu time     26.0055: real time     26.0237
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.0680: real time     30.1015

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.6140629E-05  (-0.5030830E-05)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2866184 magnetization       0.0075123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.95745567
  -exchange      EXHF   =      2069.49506092
  -V(xc)+E(xc)   XCENC  =      1528.28891499
  PAW double counting   =     61027.44194642   -60419.35642842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.59863291
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00777576 eV

  energy without entropy =    -1021.00777575  energy(sigma->0) =    -1021.00777575
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2953
    SETDIJ:  cpu time      3.7050: real time      3.7068
     EDDAV:  cpu time     26.1319: real time     26.1491
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.1952: real time     30.2301

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.4354026E-05  (-0.3745577E-05)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2864942 magnetization       0.0077558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.96021132
  -exchange      EXHF   =      2069.49507580
  -V(xc)+E(xc)   XCENC  =      1528.28898439
  PAW double counting   =     61027.44375497   -60419.35923496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.59496790
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00778011 eV

  energy without entropy =    -1021.00778011  energy(sigma->0) =    -1021.00778011
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2962
    SETDIJ:  cpu time      3.7465: real time      3.7484
     EDDAV:  cpu time     25.8356: real time     25.8530
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.9407: real time     29.9774

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.3260086E-05  (-0.2715212E-05)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2864564 magnetization       0.0079258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.96289421
  -exchange      EXHF   =      2069.49499830
  -V(xc)+E(xc)   XCENC  =      1528.28900574
  PAW double counting   =     61027.44911056   -60419.36542189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.59140078
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00778337 eV

  energy without entropy =    -1021.00778337  energy(sigma->0) =    -1021.00778337
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2945: real time      0.2946
    SETDIJ:  cpu time      3.7008: real time      3.7028
     EDDAV:  cpu time     25.5823: real time     25.5998
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.6572: real time     29.6767

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2518293E-05  (-0.1944126E-05)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2864452 magnetization       0.0080604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.96531172
  -exchange      EXHF   =      2069.49501568
  -V(xc)+E(xc)   XCENC  =      1528.28906560
  PAW double counting   =     61027.45540920   -60419.37222727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.58855627
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00778589 eV

  energy without entropy =    -1021.00778589  energy(sigma->0) =    -1021.00778589
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2960
    SETDIJ:  cpu time      3.7050: real time      3.7069
     EDDAV:  cpu time     25.3969: real time     25.4137
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.4594: real time     29.4953

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1975547E-05  (-0.1477676E-05)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2864371 magnetization       0.0081848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.96734493
  -exchange      EXHF   =      2069.49503223
  -V(xc)+E(xc)   XCENC  =      1528.28914217
  PAW double counting   =     61027.46036835   -60419.37747151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.58633308
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00778786 eV

  energy without entropy =    -1021.00778786  energy(sigma->0) =    -1021.00778786
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2959
    SETDIJ:  cpu time      3.7218: real time      3.7238
     EDDAV:  cpu time     25.3886: real time     25.4047
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.4697: real time     29.5047

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1665486E-05  (-0.1164004E-05)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2864077 magnetization       0.0082967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.96872217
  -exchange      EXHF   =      2069.49506929
  -V(xc)+E(xc)   XCENC  =      1528.28920621
  PAW double counting   =     61027.46305798   -60419.38036631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.58485344
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00778953 eV

  energy without entropy =    -1021.00778953  energy(sigma->0) =    -1021.00778953
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2954
    SETDIJ:  cpu time      3.7008: real time      3.7025
     EDDAV:  cpu time     25.2203: real time     25.2370
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.2816: real time     29.3148

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1433753E-05  (-0.9360003E-06)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2863844 magnetization       0.0083872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.96967285
  -exchange      EXHF   =      2069.49510232
  -V(xc)+E(xc)   XCENC  =      1528.28925009
  PAW double counting   =     61027.46458252   -60419.38210315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.58376879
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00779096 eV

  energy without entropy =    -1021.00779096  energy(sigma->0) =    -1021.00779096
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2956
    SETDIJ:  cpu time      3.6937: real time      3.6954
     EDDAV:  cpu time     25.2457: real time     25.2637
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.2993: real time     29.3347

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1260763E-05  (-0.7926109E-06)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2863689 magnetization       0.0084566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.97029146
  -exchange      EXHF   =      2069.49510471
  -V(xc)+E(xc)   XCENC  =      1528.28926979
  PAW double counting   =     61027.46636762   -60419.38408103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.58298076
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00779222 eV

  energy without entropy =    -1021.00779222  energy(sigma->0) =    -1021.00779222
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2941: real time      0.2947
    SETDIJ:  cpu time      3.7173: real time      3.7188
     EDDAV:  cpu time     25.1466: real time     25.1647
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.2370: real time     29.2577

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1128550E-05  (-0.6730981E-06)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2863730 magnetization       0.0085107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.97058140
  -exchange      EXHF   =      2069.49504059
  -V(xc)+E(xc)   XCENC  =      1528.28927032
  PAW double counting   =     61027.46785857   -60419.38571639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.58248395
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00779335 eV

  energy without entropy =    -1021.00779335  energy(sigma->0) =    -1021.00779335
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2964
    SETDIJ:  cpu time      3.7016: real time      3.7035
     EDDAV:  cpu time     25.1461: real time     25.1632
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.2067: real time     29.2418

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1024865E-05  (-0.5916317E-06)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2863738 magnetization       0.0085599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.97076199
  -exchange      EXHF   =      2069.49502853
  -V(xc)+E(xc)   XCENC  =      1528.28927574
  PAW double counting   =     61027.46902345   -60419.38695261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.58222640
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00779438 eV

  energy without entropy =    -1021.00779438  energy(sigma->0) =    -1021.00779438
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2963
    SETDIJ:  cpu time      3.7049: real time      3.7066
     EDDAV:  cpu time     25.0041: real time     25.0216
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.0063: real time     29.0258

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.9377341E-06  (-0.5242264E-06)
 number of electron     761.9999985 magnetization       0.0000000
 augmentation part      -16.2863738 magnetization       0.0085599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55088.43413909
  -Hartree energ DENC   =    -10740.97083204
  -exchange      EXHF   =      2069.49500479
  -V(xc)+E(xc)   XCENC  =      1528.28927405
  PAW double counting   =     61027.46932465   -60419.38728159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.58210408
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.00779531 eV

  energy without entropy =    -1021.00779531  energy(sigma->0) =    -1021.00779531
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6671       2 -73.6715       3 -73.6662       4 -73.6418       5 -73.6932
       6 -73.6748       7 -73.6404       8 -73.6788       9 -73.4937      10 -73.7009
      11 -73.7810      12 -73.7604      13 -73.7324      14 -73.5952      15 -73.6325
      16 -73.6728      17 -69.9298      18 -73.6276      19 -73.6320      20 -73.6007
      21 -69.8930      22 -73.6579      23 -73.6422      24 -73.8087      25 -73.6091
      26 -73.5993      27 -73.6534      28 -73.6146      29 -73.6074      30 -73.6441
      31 -73.5819      32 -73.6649      33 -61.2937      34 -61.1556      35 -61.2646
      36 -61.2049      37 -61.3441      38 -61.2425      39 -61.2874      40 -61.2557
      41 -61.1727      42 -61.2835      43 -61.2248      44 -61.1374      45 -61.2868
      46 -61.4021      47 -61.1826      48 -61.3174      49 -61.2774      50 -61.3200
      51 -61.2379      52 -61.2060      53 -61.2067      54 -61.2530      55 -61.2402
      56 -61.2628      57 -61.3832      58 -61.3147      59 -61.3254      60 -61.1704
      61 -61.2116      62 -61.2239      63 -61.2425      64 -61.5221      65 -61.2277
      66 -61.2210      67 -61.2147      68 -61.1025      69 -61.2453      70 -61.2350
      71 -61.2265      72 -61.1377      73 -61.2786      74 -61.4723      75 -61.2206
      76 -61.2938      77 -61.2968      78 -61.2430      79 -61.1867      80 -61.0316
      81 -61.2249      82 -61.4669      83 -61.2065      84 -61.3316      85 -61.2794
      86 -61.2332      87 -61.2498      88 -61.2152      89 -61.2022      90 -61.2555
      91 -61.2029      92 -61.1666      93 -61.2460      94 -61.3022      95 -61.2446



 E-fermi :   7.9648     XC(G=0):  -9.3674     alpha+bet :-16.8580

 Fermi energy:         8.0517419998

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5399      1.00000
      2     -30.4239      1.00000
      3     -30.4079      1.00000
      4     -30.3919      1.00000
      5     -30.3774      1.00000
      6     -30.3676      1.00000
      7     -30.3590      1.00000
      8     -30.3335      1.00000
      9     -30.3280      1.00000
     10     -30.3119      1.00000
     11     -30.3100      1.00000
     12     -30.2942      1.00000
     13     -30.2912      1.00000
     14     -30.2875      1.00000
     15     -30.2776      1.00000
     16     -30.2729      1.00000
     17     -30.2668      1.00000
     18     -30.2636      1.00000
     19     -30.2582      1.00000
     20     -30.2552      1.00000
     21     -30.2449      1.00000
     22     -30.2356      1.00000
     23     -30.2173      1.00000
     24     -30.2133      1.00000
     25     -30.1964      1.00000
     26     -30.1903      1.00000
     27     -30.1885      1.00000
     28     -30.1809      1.00000
     29     -30.1683      1.00000
     30     -30.1675      1.00000
     31     -28.3592      1.00000
     32     -27.9778      1.00000
     33     -16.0979      1.00000
     34     -16.0428      1.00000
     35     -16.0421      1.00000
     36     -15.7781      1.00000
     37     -15.7018      1.00000
     38     -15.6813      1.00000
     39     -15.6739      1.00000
     40     -15.4363      1.00000
     41     -15.3256      1.00000
     42     -15.3148      1.00000
     43     -15.3012      1.00000
     44     -15.2835      1.00000
     45     -15.2466      1.00000
     46     -15.2393      1.00000
     47     -15.2217      1.00000
     48     -15.2180      1.00000
     49     -15.2094      1.00000
     50     -15.1855      1.00000
     51     -15.1808      1.00000
     52     -15.1716      1.00000
     53     -15.1594      1.00000
     54     -15.1483      1.00000
     55     -15.1448      1.00000
     56     -15.1354      1.00000
     57     -15.1326      1.00000
     58     -15.1292      1.00000
     59     -15.1041      1.00000
     60     -15.1023      1.00000
     61     -15.0875      1.00000
     62     -15.0774      1.00000
     63     -15.0652      1.00000
     64     -15.0401      1.00000
     65     -15.0157      1.00000
     66     -14.9145      1.00000
     67     -14.9045      1.00000
     68     -14.8763      1.00000
     69     -14.5978      1.00000
     70     -14.4789      1.00000
     71     -14.4424      1.00000
     72     -14.4258      1.00000
     73     -14.3741      1.00000
     74     -14.3549      1.00000
     75     -14.3449      1.00000
     76     -14.3234      1.00000
     77     -14.2958      1.00000
     78     -14.2780      1.00000
     79     -14.2635      1.00000
     80     -14.2160      1.00000
     81     -13.8616      1.00000
     82     -13.2853      1.00000
     83     -13.1958      1.00000
     84     -13.1878      1.00000
     85     -13.1696      1.00000
     86     -13.1572      1.00000
     87     -13.1227      1.00000
     88     -13.1049      1.00000
     89     -12.9652      1.00000
     90     -12.8167      1.00000
     91     -12.7800      1.00000
     92     -12.7636      1.00000
     93     -12.7586      1.00000
     94     -12.7402      1.00000
     95     -12.3735      1.00000
     96     -12.0671      1.00000
     97     -12.0561      1.00000
     98     -12.0493      1.00000
     99     -12.0489      1.00000
    100     -12.0223      1.00000
    101     -12.0158      1.00000
    102     -12.0009      1.00000
    103     -11.9736      1.00000
    104     -11.9686      1.00000
    105     -11.9409      1.00000
    106     -11.9023      1.00000
    107     -11.8780      1.00000
    108     -11.7197      1.00000
    109     -11.7079      1.00000
    110     -11.7007      1.00000
    111     -11.6935      1.00000
    112     -11.6896      1.00000
    113     -11.6716      1.00000
    114     -11.6656      1.00000
    115     -11.6598      1.00000
    116     -11.6455      1.00000
    117     -11.6428      1.00000
    118     -11.6391      1.00000
    119     -11.6357      1.00000
    120     -11.6240      1.00000
    121     -11.6207      1.00000
    122     -11.6173      1.00000
    123     -11.6135      1.00000
    124     -11.6023      1.00000
    125     -11.5962      1.00000
    126     -11.5938      1.00000
    127     -11.5906      1.00000
    128     -11.5872      1.00000
    129     -11.5761      1.00000
    130     -11.5740      1.00000
    131     -11.5701      1.00000
    132     -11.5617      1.00000
    133     -11.5524      1.00000
    134     -11.3965      1.00000
    135     -11.3946      1.00000
    136     -11.3519      1.00000
    137     -11.3406      1.00000
    138     -11.0656      1.00000
    139     -11.0274      1.00000
    140     -10.9562      1.00000
    141     -10.9216      1.00000
    142     -10.7197      1.00000
    143     -10.4191      1.00000
    144     -10.0850      1.00000
    145     -10.0707      1.00000
    146     -10.0648      1.00000
    147     -10.0442      1.00000
    148     -10.0142      1.00000
    149      -9.9824      1.00000
    150      -9.9667      1.00000
    151      -9.9466      1.00000
    152      -9.9314      1.00000
    153      -9.9108      1.00000
    154      -9.8478      1.00000
    155      -9.6655      1.00000
    156      -9.6027      1.00000
    157      -9.5931      1.00000
    158      -9.5658      1.00000
    159      -9.5570      1.00000
    160      -9.5263      1.00000
    161      -9.5113      1.00000
    162      -9.5097      1.00000
    163      -9.5056      1.00000
    164      -9.4764      1.00000
    165      -9.4453      1.00000
    166      -9.4248      1.00000
    167      -9.4128      1.00000
    168      -9.3705      1.00000
    169      -9.3601      1.00000
    170      -9.3479      1.00000
    171      -9.2989      1.00000
    172      -9.2906      1.00000
    173      -9.2805      1.00000
    174      -9.2564      1.00000
    175      -9.2419      1.00000
    176      -9.2126      1.00000
    177      -9.2057      1.00000
    178      -9.1729      1.00000
    179      -9.0075      1.00000
    180      -8.9919      1.00000
    181      -8.9686      1.00000
    182      -8.8712      1.00000
    183      -8.8492      1.00000
    184      -8.7558      1.00000
    185      -8.6091      1.00000
    186      -8.4200      1.00000
    187      -8.4081      1.00000
    188      -8.3936      1.00000
    189      -7.7808      1.00000
    190      -7.6734      1.00000
    191      -7.6560      1.00000
    192       0.2629      1.00000
    193       0.2660      1.00000
    194       0.2715      1.00000
    195       0.2734      1.00000
    196       0.2757      1.00000
    197       0.2856      1.00000
    198       1.1762      1.00000
    199       1.1806      1.00000
    200       1.2043      1.00000
    201       1.2111      1.00000
    202       1.2234      1.00000
    203       1.2369      1.00000
    204       1.2487      1.00000
    205       1.2563      1.00000
    206       1.2646      1.00000
    207       1.2767      1.00000
    208       1.2902      1.00000
    209       1.3140      1.00000
    210       1.3221      1.00000
    211       1.3283      1.00000
    212       1.3334      1.00000
    213       1.3484      1.00000
    214       1.3506      1.00000
    215       1.3666      1.00000
    216       1.3715      1.00000
    217       1.3775      1.00000
    218       1.3912      1.00000
    219       1.3927      1.00000
    220       1.4276      1.00000
    221       1.4667      1.00000
    222       1.4706      1.00000
    223       1.4802      1.00000
    224       1.5760      1.00000
    225       1.5943      1.00000
    226       1.6066      1.00000
    227       1.6175      1.00000
    228       1.6238      1.00000
    229       1.6381      1.00000
    230       1.6568      1.00000
    231       1.6652      1.00000
    232       1.6702      1.00000
    233       1.6792      1.00000
    234       1.6840      1.00000
    235       1.6930      1.00000
    236       1.6954      1.00000
    237       1.6983      1.00000
    238       1.7078      1.00000
    239       1.7166      1.00000
    240       1.7235      1.00000
    241       1.7344      1.00000
    242       1.7488      1.00000
    243       1.7494      1.00000
    244       1.7761      1.00000
    245       1.8003      1.00000
    246       1.8135      1.00000
    247       1.8489      1.00000
    248       1.8788      1.00000
    249       1.8997      1.00000
    250       1.9064      1.00000
    251       1.9716      1.00000
    252       1.9790      1.00000
    253       2.0057      1.00000
    254       2.0128      1.00000
    255       2.0272      1.00000
    256       2.0381      1.00000
    257       2.1093      1.00000
    258       2.1108      1.00000
    259       2.1330      1.00000
    260       2.1433      1.00000
    261       2.1731      1.00000
    262       2.1911      1.00000
    263       2.2225      1.00000
    264       2.2364      1.00000
    265       2.2442      1.00000
    266       2.4870      1.00000
    267       2.4951      1.00000
    268       2.4959      1.00000
    269       2.5158      1.00000
    270       2.5258      1.00000
    271       2.5314      1.00000
    272       2.5394      1.00000
    273       2.5478      1.00000
    274       2.5625      1.00000
    275       2.6862      1.00000
    276       2.6968      1.00000
    277       2.7077      1.00000
    278       2.8671      1.00000
    279       2.9591      1.00000
    280       2.9689      1.00000
    281       2.9760      1.00000
    282       3.0073      1.00000
    283       3.0190      1.00000
    284       3.0344      1.00000
    285       3.0427      1.00000
    286       3.0593      1.00000
    287       3.1114      1.00000
    288       3.1217      1.00000
    289       3.1259      1.00000
    290       3.1468      1.00000
    291       3.1617      1.00000
    292       3.1799      1.00000
    293       3.1926      1.00000
    294       3.2043      1.00000
    295       3.2189      1.00000
    296       3.2231      1.00000
    297       3.2398      1.00000
    298       3.2535      1.00000
    299       3.2727      1.00000
    300       3.2881      1.00000
    301       3.2985      1.00000
    302       3.3035      1.00000
    303       3.3055      1.00000
    304       3.3134      1.00000
    305       3.3232      1.00000
    306       3.3308      1.00000
    307       3.3388      1.00000
    308       3.3456      1.00000
    309       3.3553      1.00000
    310       3.3823      1.00000
    311       3.3865      1.00000
    312       3.4027      1.00000
    313       3.4387      1.00000
    314       3.4476      1.00000
    315       3.4596      1.00000
    316       3.4755      1.00000
    317       3.4889      1.00000
    318       3.5173      1.00000
    319       3.5278      1.00000
    320       3.5335      1.00000
    321       3.5585      1.00000
    322       3.5763      1.00000
    323       3.5978      1.00000
    324       3.6024      1.00000
    325       3.6128      1.00000
    326       3.6223      1.00000
    327       3.6697      1.00000
    328       3.7078      1.00000
    329       3.7282      1.00000
    330       3.7351      1.00000
    331       3.7507      1.00000
    332       3.7732      1.00000
    333       3.7890      1.00000
    334       3.8141      1.00000
    335       3.8449      1.00000
    336       3.8510      1.00000
    337       3.8598      1.00000
    338       3.8717      1.00000
    339       3.8756      1.00000
    340       3.8772      1.00000
    341       3.8867      1.00000
    342       3.8906      1.00000
    343       3.8964      1.00000
    344       3.9020      1.00000
    345       3.9113      1.00000
    346       3.9215      1.00000
    347       3.9324      1.00000
    348       3.9389      1.00000
    349       3.9594      1.00000
    350       3.9645      1.00000
    351       4.0067      1.00000
    352       4.0193      1.00000
    353       4.0240      1.00000
    354       4.0936      1.00000
    355       4.1004      1.00000
    356       4.1151      1.00000
    357       4.3222      1.00000
    358       4.3567      1.00000
    359       4.3907      1.00000
    360       4.3978      1.00000
    361       4.4117      1.00000
    362       4.4173      1.00000
    363       4.4403      1.00000
    364       4.4547      1.00000
    365       4.4596      1.00000
    366       4.4661      1.00000
    367       4.4681      1.00000
    368       4.4776      1.00000
    369       4.6474      1.00000
    370       4.6600      1.00000
    371       4.6621      1.00000
    372       4.7060      1.00000
    373       4.7202      1.00000
    374       4.7297      1.00000
    375       4.7402      1.00000
    376       4.7448      1.00000
    377       4.7594      1.00000
    378       4.7675      1.00000
    379       4.7763      1.00000
    380       4.7903      1.00000
    381       7.8065      1.00000
    382       8.4555      0.00000
    383       8.4599      0.00000
    384       8.4773      0.00000
    385       8.4891      0.00000
    386       8.5493      0.00000
    387       8.5568      0.00000
    388       8.5602      0.00000
    389       8.5652      0.00000
    390       8.5693      0.00000
    391       8.5796      0.00000
    392       8.6121      0.00000
    393       8.6210      0.00000
    394       8.6259      0.00000
    395       8.6345      0.00000
    396       8.6373      0.00000
    397       8.6399      0.00000
    398       8.6435      0.00000
    399       8.6502      0.00000
    400       8.6529      0.00000
    401       8.6541      0.00000
    402       8.6604      0.00000
    403       8.6616      0.00000
    404       8.6736      0.00000
    405       8.6773      0.00000
    406       8.6811      0.00000
    407       8.6936      0.00000
    408       8.6986      0.00000
    409       8.7079      0.00000
    410       8.7086      0.00000
    411       8.7264      0.00000
    412       8.7314      0.00000
    413       8.7345      0.00000
    414       8.7532      0.00000
    415       8.7588      0.00000
    416       8.7635      0.00000
    417       8.7645      0.00000
    418       8.7664      0.00000
    419       8.7707      0.00000
    420       8.7755      0.00000
    421       8.7773      0.00000
    422       8.7802      0.00000
    423       8.7846      0.00000
    424       8.7875      0.00000
    425       8.7913      0.00000
    426       8.7957      0.00000
    427       8.7970      0.00000
    428       8.7979      0.00000
    429       8.8021      0.00000
    430       8.8071      0.00000
    431       8.8081      0.00000
    432       8.8102      0.00000
    433       8.8160      0.00000
    434       8.8199      0.00000
    435       8.8243      0.00000
    436       8.8258      0.00000
    437       8.8392      0.00000
    438       8.8424      0.00000
    439       8.8516      0.00000
    440       8.8544      0.00000
    441       8.8619      0.00000
    442       8.8631      0.00000
    443       8.8689      0.00000
    444       8.8721      0.00000
    445       8.8766      0.00000
    446       8.8779      0.00000
    447       8.8830      0.00000
    448       8.8857      0.00000
    449       8.8925      0.00000
    450       8.8992      0.00000
    451       8.9065      0.00000
    452       8.9177      0.00000
    453       8.9376      0.00000
    454       8.9406      0.00000
    455       8.9455      0.00000
    456       8.9504      0.00000
    457       8.9562      0.00000
    458       8.9628      0.00000
    459       8.9641      0.00000
    460       8.9678      0.00000
    461       8.9716      0.00000
    462       8.9775      0.00000
    463       8.9869      0.00000
    464       8.9883      0.00000
 Fermi energy:         7.9647752458

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5389      1.00000
      2     -30.4225      1.00000
      3     -30.4069      1.00000
      4     -30.3910      1.00000
      5     -30.3773      1.00000
      6     -30.3670      1.00000
      7     -30.3579      1.00000
      8     -30.3328      1.00000
      9     -30.3277      1.00000
     10     -30.3121      1.00000
     11     -30.3096      1.00000
     12     -30.2939      1.00000
     13     -30.2903      1.00000
     14     -30.2875      1.00000
     15     -30.2765      1.00000
     16     -30.2715      1.00000
     17     -30.2673      1.00000
     18     -30.2644      1.00000
     19     -30.2577      1.00000
     20     -30.2565      1.00000
     21     -30.2450      1.00000
     22     -30.2352      1.00000
     23     -30.2175      1.00000
     24     -30.2125      1.00000
     25     -30.1956      1.00000
     26     -30.1911      1.00000
     27     -30.1876      1.00000
     28     -30.1794      1.00000
     29     -30.1708      1.00000
     30     -30.1669      1.00000
     31     -28.3961      1.00000
     32     -27.9476      1.00000
     33     -16.0979      1.00000
     34     -16.0427      1.00000
     35     -16.0421      1.00000
     36     -15.7780      1.00000
     37     -15.7019      1.00000
     38     -15.6812      1.00000
     39     -15.6736      1.00000
     40     -15.4363      1.00000
     41     -15.3252      1.00000
     42     -15.3146      1.00000
     43     -15.3014      1.00000
     44     -15.2837      1.00000
     45     -15.2469      1.00000
     46     -15.2395      1.00000
     47     -15.2214      1.00000
     48     -15.2184      1.00000
     49     -15.2094      1.00000
     50     -15.1855      1.00000
     51     -15.1808      1.00000
     52     -15.1718      1.00000
     53     -15.1594      1.00000
     54     -15.1482      1.00000
     55     -15.1448      1.00000
     56     -15.1352      1.00000
     57     -15.1334      1.00000
     58     -15.1291      1.00000
     59     -15.1043      1.00000
     60     -15.1024      1.00000
     61     -15.0869      1.00000
     62     -15.0772      1.00000
     63     -15.0648      1.00000
     64     -15.0406      1.00000
     65     -15.0169      1.00000
     66     -14.9132      1.00000
     67     -14.9049      1.00000
     68     -14.8771      1.00000
     69     -14.5979      1.00000
     70     -14.4803      1.00000
     71     -14.4425      1.00000
     72     -14.4266      1.00000
     73     -14.3739      1.00000
     74     -14.3553      1.00000
     75     -14.3439      1.00000
     76     -14.3229      1.00000
     77     -14.2926      1.00000
     78     -14.2749      1.00000
     79     -14.2700      1.00000
     80     -14.2168      1.00000
     81     -13.8632      1.00000
     82     -13.2855      1.00000
     83     -13.1961      1.00000
     84     -13.1886      1.00000
     85     -13.1693      1.00000
     86     -13.1576      1.00000
     87     -13.1227      1.00000
     88     -13.1049      1.00000
     89     -12.9659      1.00000
     90     -12.8144      1.00000
     91     -12.7810      1.00000
     92     -12.7631      1.00000
     93     -12.7606      1.00000
     94     -12.7402      1.00000
     95     -12.3732      1.00000
     96     -12.0671      1.00000
     97     -12.0554      1.00000
     98     -12.0475      1.00000
     99     -12.0473      1.00000
    100     -12.0227      1.00000
    101     -12.0165      1.00000
    102     -12.0005      1.00000
    103     -11.9710      1.00000
    104     -11.9665      1.00000
    105     -11.9430      1.00000
    106     -11.9036      1.00000
    107     -11.8787      1.00000
    108     -11.7195      1.00000
    109     -11.7078      1.00000
    110     -11.7003      1.00000
    111     -11.6928      1.00000
    112     -11.6885      1.00000
    113     -11.6713      1.00000
    114     -11.6651      1.00000
    115     -11.6595      1.00000
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    117     -11.6429      1.00000
    118     -11.6390      1.00000
    119     -11.6355      1.00000
    120     -11.6228      1.00000
    121     -11.6196      1.00000
    122     -11.6168      1.00000
    123     -11.6124      1.00000
    124     -11.6015      1.00000
    125     -11.5962      1.00000
    126     -11.5937      1.00000
    127     -11.5907      1.00000
    128     -11.5873      1.00000
    129     -11.5763      1.00000
    130     -11.5744      1.00000
    131     -11.5707      1.00000
    132     -11.5625      1.00000
    133     -11.5522      1.00000
    134     -11.3988      1.00000
    135     -11.3937      1.00000
    136     -11.3569      1.00000
    137     -11.3349      1.00000
    138     -11.0466      1.00000
    139     -11.0013      1.00000
    140     -10.9793      1.00000
    141     -10.9454      1.00000
    142     -10.7294      1.00000
    143     -10.4201      1.00000
    144     -10.0844      1.00000
    145     -10.0706      1.00000
    146     -10.0646      1.00000
    147     -10.0439      1.00000
    148     -10.0131      1.00000
    149      -9.9820      1.00000
    150      -9.9623      1.00000
    151      -9.9428      1.00000
    152      -9.9388      1.00000
    153      -9.9159      1.00000
    154      -9.8424      1.00000
    155      -9.6699      1.00000
    156      -9.6027      1.00000
    157      -9.5975      1.00000
    158      -9.5678      1.00000
    159      -9.5533      1.00000
    160      -9.5230      1.00000
    161      -9.5126      1.00000
    162      -9.5099      1.00000
    163      -9.5058      1.00000
    164      -9.4727      1.00000
    165      -9.4463      1.00000
    166      -9.4240      1.00000
    167      -9.4154      1.00000
    168      -9.3708      1.00000
    169      -9.3596      1.00000
    170      -9.3478      1.00000
    171      -9.3017      1.00000
    172      -9.2911      1.00000
    173      -9.2787      1.00000
    174      -9.2562      1.00000
    175      -9.2422      1.00000
    176      -9.2141      1.00000
    177      -9.2044      1.00000
    178      -9.1733      1.00000
    179      -9.0249      1.00000
    180      -9.0052      1.00000
    181      -8.9833      1.00000
    182      -8.8495      1.00000
    183      -8.8291      1.00000
    184      -8.7629      1.00000
    185      -8.6172      1.00000
    186      -8.4145      1.00000
    187      -8.4036      1.00000
    188      -8.3851      1.00000
    189      -7.7811      1.00000
    190      -7.6704      1.00000
    191      -7.6549      1.00000
    192       0.2622      1.00000
    193       0.2662      1.00000
    194       0.2719      1.00000
    195       0.2733      1.00000
    196       0.2756      1.00000
    197       0.2856      1.00000
    198       1.1760      1.00000
    199       1.1809      1.00000
    200       1.2047      1.00000
    201       1.2107      1.00000
    202       1.2233      1.00000
    203       1.2360      1.00000
    204       1.2481      1.00000
    205       1.2561      1.00000
    206       1.2645      1.00000
    207       1.2764      1.00000
    208       1.2898      1.00000
    209       1.3138      1.00000
    210       1.3221      1.00000
    211       1.3282      1.00000
    212       1.3332      1.00000
    213       1.3480      1.00000
    214       1.3501      1.00000
    215       1.3666      1.00000
    216       1.3710      1.00000
    217       1.3772      1.00000
    218       1.3899      1.00000
    219       1.3926      1.00000
    220       1.4287      1.00000
    221       1.4660      1.00000
    222       1.4704      1.00000
    223       1.4803      1.00000
    224       1.5761      1.00000
    225       1.5942      1.00000
    226       1.6061      1.00000
    227       1.6166      1.00000
    228       1.6232      1.00000
    229       1.6382      1.00000
    230       1.6578      1.00000
    231       1.6653      1.00000
    232       1.6703      1.00000
    233       1.6791      1.00000
    234       1.6838      1.00000
    235       1.6930      1.00000
    236       1.6953      1.00000
    237       1.6978      1.00000
    238       1.7074      1.00000
    239       1.7167      1.00000
    240       1.7237      1.00000
    241       1.7340      1.00000
    242       1.7486      1.00000
    243       1.7491      1.00000
    244       1.7767      1.00000
    245       1.8001      1.00000
    246       1.8135      1.00000
    247       1.8504      1.00000
    248       1.8767      1.00000
    249       1.8996      1.00000
    250       1.9062      1.00000
    251       1.9722      1.00000
    252       1.9791      1.00000
    253       2.0061      1.00000
    254       2.0129      1.00000
    255       2.0269      1.00000
    256       2.0379      1.00000
    257       2.1053      1.00000
    258       2.1102      1.00000
    259       2.1330      1.00000
    260       2.1467      1.00000
    261       2.1735      1.00000
    262       2.1917      1.00000
    263       2.2210      1.00000
    264       2.2362      1.00000
    265       2.2445      1.00000
    266       2.4860      1.00000
    267       2.4946      1.00000
    268       2.4959      1.00000
    269       2.5155      1.00000
    270       2.5262      1.00000
    271       2.5317      1.00000
    272       2.5387      1.00000
    273       2.5474      1.00000
    274       2.5621      1.00000
    275       2.6858      1.00000
    276       2.6955      1.00000
    277       2.7095      1.00000
    278       2.8670      1.00000
    279       2.9588      1.00000
    280       2.9692      1.00000
    281       2.9758      1.00000
    282       3.0072      1.00000
    283       3.0188      1.00000
    284       3.0338      1.00000
    285       3.0425      1.00000
    286       3.0591      1.00000
    287       3.1108      1.00000
    288       3.1196      1.00000
    289       3.1252      1.00000
    290       3.1503      1.00000
    291       3.1623      1.00000
    292       3.1801      1.00000
    293       3.1914      1.00000
    294       3.2039      1.00000
    295       3.2182      1.00000
    296       3.2220      1.00000
    297       3.2399      1.00000
    298       3.2533      1.00000
    299       3.2738      1.00000
    300       3.2876      1.00000
    301       3.2986      1.00000
    302       3.3026      1.00000
    303       3.3051      1.00000
    304       3.3138      1.00000
    305       3.3222      1.00000
    306       3.3306      1.00000
    307       3.3375      1.00000
    308       3.3451      1.00000
    309       3.3568      1.00000
    310       3.3836      1.00000
    311       3.3865      1.00000
    312       3.4036      1.00000
    313       3.4378      1.00000
    314       3.4468      1.00000
    315       3.4596      1.00000
    316       3.4758      1.00000
    317       3.4893      1.00000
    318       3.5167      1.00000
    319       3.5281      1.00000
    320       3.5342      1.00000
    321       3.5589      1.00000
    322       3.5757      1.00000
    323       3.5949      1.00000
    324       3.6021      1.00000
    325       3.6151      1.00000
    326       3.6218      1.00000
    327       3.6676      1.00000
    328       3.7064      1.00000
    329       3.7269      1.00000
    330       3.7374      1.00000
    331       3.7508      1.00000
    332       3.7733      1.00000
    333       3.7885      1.00000
    334       3.8141      1.00000
    335       3.8473      1.00000
    336       3.8502      1.00000
    337       3.8597      1.00000
    338       3.8702      1.00000
    339       3.8752      1.00000
    340       3.8779      1.00000
    341       3.8883      1.00000
    342       3.8906      1.00000
    343       3.8980      1.00000
    344       3.9018      1.00000
    345       3.9084      1.00000
    346       3.9224      1.00000
    347       3.9329      1.00000
    348       3.9385      1.00000
    349       3.9596      1.00000
    350       3.9649      1.00000
    351       4.0063      1.00000
    352       4.0182      1.00000
    353       4.0241      1.00000
    354       4.0940      1.00000
    355       4.1004      1.00000
    356       4.1159      1.00000
    357       4.3229      1.00000
    358       4.3586      1.00000
    359       4.3901      1.00000
    360       4.3976      1.00000
    361       4.4117      1.00000
    362       4.4167      1.00000
    363       4.4367      1.00000
    364       4.4539      1.00000
    365       4.4626      1.00000
    366       4.4654      1.00000
    367       4.4693      1.00000
    368       4.4782      1.00000
    369       4.6450      1.00000
    370       4.6601      1.00000
    371       4.6629      1.00000
    372       4.7068      1.00000
    373       4.7181      1.00000
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    375       4.7411      1.00000
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    377       4.7615      1.00000
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    379       4.7766      1.00000
    380       4.7869      1.00000
    381       7.7261      1.00000
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    385       8.4888      0.00000
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    388       8.5651      0.00000
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    394       8.6296      0.00000
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    396       8.6399      0.00000
    397       8.6430      0.00000
    398       8.6447      0.00000
    399       8.6512      0.00000
    400       8.6526      0.00000
    401       8.6543      0.00000
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    405       8.6780      0.00000
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    423       8.7844      0.00000
    424       8.7886      0.00000
    425       8.7910      0.00000
    426       8.7950      0.00000
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    428       8.7982      0.00000
    429       8.8035      0.00000
    430       8.8073      0.00000
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    432       8.8107      0.00000
    433       8.8168      0.00000
    434       8.8202      0.00000
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    436       8.8285      0.00000
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    454       8.9431      0.00000
    455       8.9468      0.00000
    456       8.9512      0.00000
    457       8.9559      0.00000
    458       8.9645      0.00000
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    462       8.9771      0.00000
    463       8.9808      0.00000
    464       8.9900      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.758 -16.334   0.005   0.006   0.012  -0.003  -0.005  -0.008
-16.334   8.078  -0.003  -0.003  -0.006   0.002   0.002   0.005
  0.005  -0.003  10.595   0.003  -0.003  -5.315  -0.003   0.004
  0.006  -0.003   0.003  10.596   0.002  -0.003  -5.315  -0.001
  0.012  -0.006  -0.003   0.002  10.595   0.004  -0.001  -5.315
 -0.003   0.002  -5.315  -0.003   0.004  14.042   0.002  -0.003
 -0.005   0.002  -0.003  -5.315  -0.001   0.002  14.042   0.001
 -0.008   0.005   0.004  -0.001  -5.315  -0.003   0.001  14.043
 -0.002   0.001   0.004   0.000   0.002  -0.002  -0.000  -0.001
  0.002  -0.001   0.002   0.002   0.000  -0.001  -0.001  -0.000
  0.000  -0.000  -0.001   0.002  -0.002   0.001  -0.001   0.001
  0.001  -0.000   0.000   0.004   0.002  -0.000  -0.002  -0.001
 -0.000   0.000  -0.002  -0.000   0.003   0.001  -0.000  -0.002
  0.004  -0.001  -0.007  -0.000  -0.003   0.004   0.000   0.002
 -0.004   0.002  -0.004  -0.003  -0.000   0.002   0.001   0.000
 -0.000   0.000   0.002  -0.004   0.004  -0.001   0.003  -0.002
 -0.002   0.001  -0.000  -0.007  -0.004   0.000   0.004   0.002
  0.000  -0.000   0.003   0.000  -0.007  -0.002   0.000   0.004
  0.001  -0.000   0.013   0.001  -0.001  -0.004  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.000   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.001   0.001  -0.015  -0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.001  -0.000   0.001
 -0.000   0.000   0.001  -0.000  -0.011   0.000   0.000   0.003
  0.001  -0.000   0.012   0.000  -0.001  -0.003  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.000   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.001   0.001  -0.015  -0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.001  -0.000   0.001
 -0.000   0.000   0.001  -0.000  -0.011   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.758 -16.334   0.005   0.006   0.012  -0.003  -0.005  -0.008
-16.334   8.078  -0.003  -0.003  -0.006   0.002   0.002   0.005
  0.005  -0.003  10.595   0.003  -0.003  -5.315  -0.003   0.004
  0.006  -0.003   0.003  10.596   0.002  -0.003  -5.315  -0.001
  0.012  -0.006  -0.003   0.002  10.595   0.004  -0.001  -5.315
 -0.003   0.002  -5.315  -0.003   0.004  14.042   0.002  -0.003
 -0.005   0.002  -0.003  -5.315  -0.001   0.002  14.042   0.001
 -0.008   0.005   0.004  -0.001  -5.315  -0.003   0.001  14.043
 -0.002   0.001   0.004   0.000   0.002  -0.002  -0.000  -0.001
  0.002  -0.001   0.002   0.002   0.000  -0.001  -0.001  -0.000
  0.000  -0.000  -0.001   0.002  -0.002   0.001  -0.001   0.001
  0.001  -0.000   0.000   0.004   0.002  -0.000  -0.002  -0.001
 -0.000   0.000  -0.002  -0.000   0.003   0.001  -0.000  -0.002
  0.004  -0.001  -0.007  -0.000  -0.003   0.004   0.000   0.002
 -0.004   0.002  -0.004  -0.003  -0.000   0.002   0.001   0.000
 -0.000   0.000   0.002  -0.004   0.004  -0.001   0.003  -0.002
 -0.002   0.001  -0.000  -0.007  -0.004   0.000   0.004   0.002
  0.000  -0.000   0.003   0.000  -0.007  -0.002   0.000   0.004
  0.001  -0.000   0.013   0.001  -0.001  -0.004  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.000   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.001   0.001  -0.015  -0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.001  -0.000   0.001
 -0.000   0.000   0.001  -0.000  -0.011   0.000   0.000   0.003
  0.001  -0.000   0.012   0.001  -0.001  -0.003  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.000   0.001   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.001   0.001  -0.015  -0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.001  -0.000   0.001
 -0.000   0.000   0.001  -0.000  -0.011   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.001   0.001   0.001   0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.000
 -0.309   0.945   0.004   0.005   0.011  -0.001  -0.002  -0.003  -0.020   0.026   0.001   0.014   0.001  -0.003   0.006   0.000
  0.001   0.004   2.060   0.001  -0.000  -0.082  -0.001   0.001   0.006   0.006   0.002   0.000   0.002  -0.000   0.000   0.000
  0.001   0.005   0.001   2.060   0.000  -0.001  -0.082  -0.000   0.000   0.005  -0.004   0.006  -0.001  -0.000   0.000  -0.000
  0.001   0.011  -0.000   0.000   2.060   0.001  -0.000  -0.083   0.003   0.000  -0.001   0.004   0.002  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.001   0.018   0.001  -0.000  -0.003  -0.003  -0.001  -0.000  -0.001  -0.000  -0.001  -0.000
  0.000  -0.002  -0.001  -0.082  -0.000   0.001   0.018   0.000  -0.000  -0.002   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.000  -0.003   0.001  -0.000  -0.083  -0.000   0.000   0.018  -0.002  -0.000   0.000  -0.003  -0.000  -0.000   0.000   0.000
  0.001  -0.020   0.006   0.000   0.003  -0.003  -0.000  -0.002   0.768   0.016   0.002   0.030  -0.003   0.150   0.004   0.000
  0.000   0.026   0.006   0.005   0.000  -0.003  -0.002  -0.000   0.016   0.766   0.001  -0.018   0.001   0.004   0.150   0.000
  0.000   0.001   0.002  -0.004  -0.001  -0.001   0.001   0.000   0.002   0.001   0.265  -0.008  -0.001   0.000   0.000   0.047
 -0.000   0.014   0.000   0.006   0.004  -0.000  -0.003  -0.003   0.030  -0.018  -0.008   0.769   0.002   0.007  -0.003  -0.002
 -0.000   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000  -0.003   0.001  -0.001   0.002   0.266  -0.001   0.000  -0.000
 -0.001  -0.003  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.150   0.004   0.000   0.007  -0.001   0.031   0.001   0.000
  0.001   0.006   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.004   0.150   0.000  -0.003   0.000   0.001   0.031   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.047  -0.002  -0.000   0.000   0.000   0.009
  0.000   0.003  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.007  -0.003  -0.002   0.151   0.001   0.002  -0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000   0.047  -0.000   0.000  -0.000
 -0.001   0.046   0.252   0.011  -0.019  -0.162  -0.010   0.009   0.037   0.035  -0.004   0.009   0.022   0.006   0.007  -0.001
 -0.001   0.001   0.012  -0.012   0.021  -0.014   0.011  -0.025   0.108   0.084   0.016   0.071   0.018   0.022   0.016   0.003
 -0.003   0.034   0.189   0.001   0.003  -0.125  -0.009   0.002   0.023  -0.009   0.024   0.012   0.003   0.004  -0.002   0.004
  0.003  -0.077  -0.008  -0.312  -0.012   0.012   0.203   0.011   0.010  -0.010   0.031  -0.041   0.005   0.003  -0.001   0.005
 -0.000   0.034   0.003  -0.008   0.188   0.002   0.002  -0.125   0.028   0.012   0.026  -0.008   0.003   0.006   0.002   0.005
  0.002  -0.005   0.008   0.007   0.001  -0.000  -0.001  -0.002   0.015   0.032   0.002   0.004   0.034   0.003   0.007   0.000
 -0.000  -0.043   0.012  -0.004  -0.240  -0.005   0.005   0.160   0.011   0.016   0.009  -0.041   0.020   0.003   0.004   0.001
  0.001  -0.052  -0.318  -0.015   0.024   0.185   0.011  -0.011  -0.042  -0.040   0.005  -0.011  -0.025  -0.007  -0.007   0.001
  0.001  -0.003  -0.016   0.018  -0.028   0.016  -0.013   0.029  -0.119  -0.094  -0.018  -0.079  -0.021  -0.024  -0.018  -0.003
  0.004  -0.038  -0.240  -0.003  -0.002   0.142   0.010  -0.003  -0.028   0.009  -0.027  -0.014  -0.004  -0.004   0.002  -0.004
 -0.003   0.085   0.011   0.396   0.016  -0.014  -0.232  -0.013  -0.010   0.013  -0.036   0.048  -0.006  -0.003   0.001  -0.006
  0.000  -0.040  -0.001   0.010  -0.239  -0.003  -0.002   0.143  -0.032  -0.014  -0.029   0.008  -0.003  -0.006  -0.002  -0.005
 -0.002   0.006  -0.009  -0.008  -0.002   0.000   0.001   0.002  -0.017  -0.036  -0.002  -0.004  -0.038  -0.003  -0.007  -0.000
 -0.000   0.051  -0.016   0.006   0.305   0.006  -0.005  -0.183  -0.012  -0.016  -0.010   0.047  -0.022  -0.003  -0.004  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.52     10.97
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.611
    2        2.032   5.846   0.949   0.783   9.610
    3        2.032   5.847   0.949   0.784   9.612
    4        2.031   5.846   0.940   0.779   9.597
    5        2.030   5.844   0.929   0.774   9.576
    6        2.031   5.844   0.937   0.778   9.590
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.844   0.939   0.778   9.592
    9        2.042   5.840   1.027   0.814   9.722
   10        2.031   5.844   0.935   0.777   9.586
   11        2.030   5.843   0.932   0.777   9.583
   12        2.030   5.844   0.933   0.776   9.583
   13        2.031   5.846   0.938   0.778   9.593
   14        2.032   5.846   0.944   0.784   9.606
   15        2.032   5.846   0.943   0.784   9.604
   16        2.030   5.844   0.934   0.777   9.586
   17        2.072   5.813   0.763   1.167   9.815
   18        2.031   5.845   0.942   0.782   9.599
   19        2.032   5.847   0.949   0.784   9.613
   20        2.040   5.835   1.012   0.808   9.695
   21        2.072   5.820   0.771   1.168   9.831
   22        2.031   5.846   0.941   0.784   9.603
   23        2.032   5.847   0.948   0.784   9.611
   24        2.030   5.843   0.929   0.774   9.576
   25        2.032   5.847   0.948   0.786   9.614
   26        2.032   5.847   0.950   0.787   9.616
   27        2.031   5.845   0.940   0.781   9.597
   28        2.031   5.845   0.941   0.779   9.597
   29        2.033   5.847   0.953   0.788   9.621
   30        2.031   5.845   0.943   0.782   9.601
   31        2.033   5.847   0.953   0.791   9.624
   32        2.031   5.845   0.935   0.778   9.589
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.517   0.000   0.000   5.095
   35        1.578   3.508   0.000   0.000   5.086
   36        1.578   3.517   0.000   0.000   5.095
   37        1.578   3.513   0.000   0.000   5.091
   38        1.577   3.504   0.000   0.000   5.081
   39        1.578   3.519   0.000   0.000   5.097
   40        1.577   3.507   0.000   0.000   5.084
   41        1.576   3.502   0.000   0.000   5.078
   42        1.577   3.510   0.000   0.000   5.088
   43        1.576   3.506   0.000   0.000   5.083
   44        1.578   3.514   0.000   0.000   5.092
   45        1.576   3.502   0.000   0.000   5.078
   46        1.578   3.512   0.000   0.000   5.091
   47        1.578   3.518   0.000   0.000   5.096
   48        1.577   3.509   0.000   0.000   5.085
   49        1.576   3.505   0.000   0.000   5.082
   50        1.576   3.501   0.000   0.000   5.078
   51        1.577   3.508   0.000   0.000   5.084
   52        1.576   3.502   0.000   0.000   5.078
   53        1.576   3.503   0.000   0.000   5.080
   54        1.577   3.506   0.000   0.000   5.084
   55        1.576   3.507   0.000   0.000   5.084
   56        1.577   3.509   0.000   0.000   5.086
   57        1.578   3.509   0.000   0.000   5.087
   58        1.577   3.512   0.000   0.000   5.089
   59        1.576   3.507   0.000   0.000   5.083
   60        1.578   3.517   0.000   0.000   5.096
   61        1.576   3.503   0.000   0.000   5.079
   62        1.576   3.503   0.000   0.000   5.080
   63        1.577   3.505   0.000   0.000   5.083
   64        1.579   3.525   0.000   0.000   5.104
   65        1.577   3.505   0.000   0.000   5.082
   66        1.576   3.502   0.000   0.000   5.079
   67        1.577   3.505   0.000   0.000   5.081
   68        1.574   3.494   0.000   0.000   5.068
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.505   0.000   0.000   5.082
   71        1.573   3.482   0.000   0.000   5.055
   72        1.574   3.495   0.000   0.000   5.070
   73        1.577   3.510   0.000   0.000   5.087
   74        1.578   3.513   0.000   0.000   5.092
   75        1.577   3.505   0.000   0.000   5.082
   76        1.577   3.507   0.000   0.000   5.084
   77        1.578   3.523   0.000   0.000   5.100
   78        1.577   3.506   0.000   0.000   5.083
   79        1.575   3.501   0.000   0.000   5.075
   80        1.576   3.515   0.000   0.000   5.091
   81        1.576   3.503   0.000   0.000   5.080
   82        1.579   3.520   0.000   0.000   5.099
   83        1.576   3.500   0.000   0.000   5.075
   84        1.578   3.524   0.000   0.000   5.102
   85        1.577   3.506   0.000   0.000   5.083
   86        1.577   3.501   0.000   0.000   5.078
   87        1.577   3.504   0.000   0.000   5.081
   88        1.577   3.504   0.000   0.000   5.081
   89        1.577   3.506   0.000   0.000   5.083
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.504   0.000   0.000   5.081
   92        1.577   3.504   0.000   0.000   5.081
   93        1.577   3.509   0.000   0.000   5.087
   94        1.577   3.507   0.000   0.000   5.085
   95        1.577   3.505   0.000   0.000   5.082
--------------------------------------------------
tot        164.447 407.948  29.937  25.830 628.162



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000  -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000   0.000   0.000
    3       -0.000   0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000   0.000  -0.000
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000  -0.001  -0.001
    9       -0.000  -0.000  -0.000   0.000  -0.000
   10        0.000  -0.000   0.000   0.001   0.001
   11       -0.000  -0.000   0.000   0.003   0.003
   12        0.000  -0.000   0.000   0.004   0.004
   13        0.000  -0.000   0.000   0.001   0.001
   14        0.000   0.000  -0.001  -0.010  -0.010
   15        0.000   0.000  -0.001  -0.010  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.003   0.007  -0.022  -0.858  -0.869
   18       -0.000   0.000   0.000   0.000   0.001
   19        0.000  -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000  -0.001
   21       -0.003  -0.007   0.018   0.849   0.857
   22       -0.000  -0.000   0.001   0.015   0.016
   23       -0.000   0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.005   0.005
   25       -0.000  -0.000   0.001   0.013   0.013
   26        0.000   0.000  -0.001  -0.010  -0.011
   27       -0.000   0.000  -0.000  -0.000  -0.000
   28       -0.000   0.000   0.000   0.001   0.001
   29       -0.000  -0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.013   0.013
   32        0.000  -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.003
   35       -0.000  -0.000   0.000   0.000  -0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37       -0.000  -0.000   0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.004   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.003
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53       -0.000   0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.003
   61       -0.000  -0.000   0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000   0.000  -0.000
   72       -0.000  -0.004   0.000   0.000  -0.004
   73       -0.000  -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.011   0.000   0.000   0.012
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000   0.000  -0.000
   83       -0.000  -0.004   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.011
   85       -0.000  -0.001   0.000   0.000  -0.001
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.001   0.000   0.000  -0.001
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.001  -0.005  -0.003   0.012   0.003

    CHARGE:  cpu time      0.0756: real time      0.0756
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.5290: real time     54.5611
    FORNL :  cpu time      0.6440: real time      0.6440
    STRESS:  cpu time      1.9464: real time      1.9476
    FORCOR:  cpu time      0.2769: real time      0.2769
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18357.06373-18363.86894-18367.90261    -3.79631    29.48387     4.55822
  Hartree  3582.43673  3577.80271  3580.73197     0.29415    11.92989     8.28631
  E(xc)   -2770.16935 -2770.16781 -2770.22052    -0.01460     0.08033    -0.08221
  Local   -1459.30050 -1447.29293 -1446.96647     3.55641   -41.02903   -15.08510
  n-local   723.86926   723.85403   724.46874    -0.03943    -1.06506     1.40104
  augment  -573.20438  -573.47368  -573.08570    -0.02193    -0.32832     1.50907
  Kinetic 15512.67320 15512.07771 15511.54907     0.23531     1.57460    -0.28744
  Fock     -981.54168  -981.11666  -981.17522     0.11174    -0.52146    -2.12248
  -------------------------------------------------------------------------------------
  Total      37.87164    37.98654    37.57136     0.32533     0.12482    -1.82260
  in kB      49.09762    49.24657    48.70833     0.42177     0.16182    -2.36285
  external pressure =       49.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.402E+01 -.141E+02 -.146E+02   -.461E+01 0.139E+02 0.144E+02   0.343E+00 0.178E+00 0.231E+00   -.144E-03 0.157E-03 0.238E-03
   0.673E+01 -.809E+01 -.152E+02   -.666E+01 0.846E+01 0.150E+02   0.107E+00 -.120E+00 0.209E+00   0.201E-03 0.860E-04 0.229E-03
   0.114E+02 -.827E+01 -.188E+01   -.110E+02 0.804E+01 0.221E+01   -.125E+00 0.316E-01 -.325E+00   0.194E-03 0.150E-03 -.193E-03
   -.237E+01 -.717E+01 -.251E+01   0.251E+01 0.708E+01 0.265E+01   -.147E+00 0.124E+00 -.137E+00   0.152E-03 0.101E-03 0.179E-03
   -.418E+02 -.351E+02 -.426E+02   0.409E+02 0.348E+02 0.426E+02   0.653E+00 0.114E+00 0.948E-01   -.232E-03 0.223E-03 0.324E-03
   0.343E+02 0.531E+02 -.394E+02   -.340E+02 -.520E+02 0.395E+02   -.864E-01 -.972E+00 0.401E-01   -.257E-03 -.167E-03 0.345E-03
   0.124E+01 0.130E+01 -.442E+01   -.118E+01 -.145E+01 0.450E+01   -.183E-01 0.167E+00 -.689E-01   0.261E-03 -.802E-04 0.233E-03
   -.413E+02 -.531E+02 -.385E+02   0.404E+02 0.526E+02 0.379E+02   0.674E+00 0.666E+00 0.533E+00   -.176E-03 0.179E-03 -.158E-03
   0.125E+03 -.114E+03 -.109E+03   -.124E+03 0.113E+03 0.108E+03   -.126E+01 0.855E+00 0.987E+00   -.261E-03 0.185E-03 -.149E-04
   0.494E+02 0.436E+02 -.351E+02   -.490E+02 -.428E+02 0.346E+02   -.426E+00 -.754E+00 0.276E+00   0.281E-03 -.218E-03 -.216E-03
   0.407E+02 -.455E+02 0.399E+02   -.403E+02 0.445E+02 -.394E+02   -.495E+00 0.642E+00 -.499E+00   -.175E-03 0.291E-03 -.242E-03
   0.357E+02 -.357E+02 0.395E+02   -.353E+02 0.358E+02 -.390E+02   -.174E+00 0.244E-01 -.505E+00   0.168E-03 0.847E-04 -.257E-03
   0.133E+01 -.383E+01 0.728E+00   -.106E+01 0.356E+01 -.600E+00   -.410E-02 0.798E-01 0.842E-01   0.232E-03 0.169E-03 0.164E-03
   -.159E+02 -.190E+01 -.163E+02   0.160E+02 0.140E+01 0.162E+02   -.946E-01 0.303E+00 -.820E-01   0.311E-03 -.124E-03 0.395E-03
   0.594E+01 0.102E+02 -.138E+02   -.556E+01 -.105E+02 0.138E+02   -.281E+00 0.315E+00 -.172E+00   -.268E-03 -.210E-03 0.300E-03
   -.445E+02 -.262E+02 -.383E+02   0.444E+02 0.262E+02 0.375E+02   0.192E+00 -.160E+00 0.555E+00   0.262E-03 0.264E-03 -.174E-03
   -.120E+03 0.127E+03 -.110E+03   0.121E+03 -.128E+03 0.111E+03   0.317E+00 -.368E+00 0.219E+00   -.134E-02 -.893E-04 -.120E-02
   0.314E+02 0.334E+02 -.360E+02   -.312E+02 -.337E+02 0.355E+02   -.327E-01 0.353E+00 0.262E+00   -.181E-03 -.650E-04 -.391E-03
   -.135E+02 -.182E+02 0.200E+01   0.136E+02 0.179E+02 -.230E+01   0.169E-01 0.191E+00 0.195E+00   0.168E-03 0.141E-03 -.201E-03
   -.109E+03 -.109E+03 0.132E+03   0.107E+03 0.107E+03 -.130E+03   0.804E+00 0.771E+00 -.157E+01   -.104E-03 0.968E-04 -.351E-03
   0.105E+03 0.111E+03 0.107E+03   -.106E+03 -.111E+03 -.108E+03   0.924E-01 -.138E+00 0.134E+00   -.328E-03 -.165E-02 -.986E-03
   0.105E+02 0.109E+02 0.225E+01   -.108E+02 -.111E+02 -.252E+01   0.368E+00 0.325E+00 0.143E+00   0.398E-03 -.190E-04 -.229E-03
   0.473E+00 -.158E+02 0.839E+01   -.240E+00 0.154E+02 -.834E+01   -.290E+00 0.202E+00 0.774E-01   -.236E-03 0.162E-03 0.183E-03
   0.470E+02 -.342E+02 0.386E+02   -.463E+02 0.342E+02 -.381E+02   -.756E+00 0.942E-03 -.262E+00   -.167E-03 -.119E-05 0.164E-03
   0.106E+02 0.410E+00 0.957E+01   -.107E+02 -.664E+00 -.968E+01   0.313E+00 0.217E+00 0.334E+00   0.312E-03 -.180E-03 0.215E-03
   -.170E+02 0.175E+02 0.945E+01   0.172E+02 -.175E+02 -.888E+01   -.118E+00 0.812E-01 -.556E+00   0.233E-03 -.231E-03 -.218E-03
   -.408E+02 0.410E+02 0.316E+02   0.407E+02 -.403E+02 -.315E+02   0.954E-01 -.606E+00 -.433E-02   0.216E-03 -.152E-03 -.342E-03
   -.292E+02 0.315E+02 0.288E+02   0.291E+02 -.319E+02 -.288E+02   -.225E-01 0.528E+00 0.144E+00   -.448E-03 0.115E-04 -.256E-03
   -.139E+02 0.403E+01 0.131E+02   0.139E+02 -.336E+01 -.129E+02   0.782E-01 -.439E+00 -.113E+00   0.164E-03 0.777E-04 0.164E-03
   -.381E+02 0.417E+02 0.401E+02   0.375E+02 -.409E+02 -.399E+02   0.319E+00 -.663E+00 -.314E+00   -.334E-03 -.204E-03 0.303E-03
   0.477E+00 0.115E+02 0.119E+02   -.997E+00 -.118E+02 -.122E+02   0.315E+00 0.313E+00 0.347E+00   -.142E-03 0.684E-04 0.377E-03
   -.431E+01 0.163E+01 0.379E+01   0.433E+01 -.167E+01 -.370E+01   0.346E-01 0.679E-01 -.395E-01   0.158E-03 -.705E-04 0.208E-03
   -.379E+01 0.438E+00 -.512E+00   0.465E+01 -.516E+00 0.526E+00   -.720E+00 0.750E-01 -.162E-01   0.146E-03 -.322E-06 -.131E-03
   -.349E+02 0.346E+02 0.821E+01   0.357E+02 -.350E+02 -.889E+01   -.802E+00 0.451E+00 0.577E+00   -.703E-04 -.215E-03 -.244E-03
   -.315E+02 -.107E+02 0.303E+02   0.320E+02 0.119E+02 -.305E+02   -.312E+00 -.117E+01 -.177E-01   -.399E-04 -.367E-04 -.387E-04
   0.341E+02 0.396E+02 -.417E+01   -.350E+02 -.403E+02 0.450E+01   0.111E+01 0.631E+00 -.351E+00   0.147E-03 -.138E-03 -.220E-03
   0.639E+01 0.163E+01 -.495E+01   -.680E+01 -.190E+01 0.541E+01   0.271E+00 0.143E+00 -.274E+00   0.153E-03 0.270E-04 -.132E-03
   -.309E+02 -.331E+02 0.848E+01   0.311E+02 0.337E+02 -.929E+01   -.115E+00 -.462E+00 0.899E+00   0.191E-06 0.117E-03 -.101E-03
   0.334E+02 -.848E+01 0.369E+02   -.337E+02 0.907E+01 -.380E+02   0.279E+00 -.550E+00 0.921E+00   0.554E-04 -.670E-04 -.777E-04
   0.327E+01 0.181E+01 0.113E+01   -.354E+01 -.141E+01 -.558E+00   0.210E+00 -.299E+00 -.472E+00   0.172E-03 -.905E-04 -.177E-04
   -.339E+01 -.134E+01 0.694E+01   0.320E+01 0.149E+01 -.730E+01   0.135E+00 -.214E+00 0.378E+00   -.501E-04 0.325E-04 -.117E-04
   -.226E+01 -.838E+01 -.255E+01   0.272E+01 0.938E+01 0.252E+01   -.458E+00 -.929E+00 0.437E-01   0.150E-03 -.602E-05 0.151E-03
   -.179E+01 0.182E+01 -.360E+01   0.122E+01 -.131E+01 0.366E+01   0.537E+00 -.445E+00 -.137E+00   -.450E-04 -.872E-04 0.213E-03
   -.407E+02 -.747E+01 -.339E+02   0.415E+02 0.797E+01 0.342E+02   -.864E+00 -.378E+00 -.295E+00   0.740E-04 0.164E-03 0.161E-03
   0.204E+01 0.102E+01 0.994E+00   -.233E+01 -.193E+01 -.922E+00   0.299E+00 0.835E+00 -.123E+00   -.131E-03 0.103E-03 -.148E-03
   0.258E+02 -.216E+02 -.141E+02   -.257E+02 0.216E+02 0.153E+02   -.141E+00 0.106E-01 -.934E+00   -.154E-04 0.115E-03 -.115E-03
   -.193E+01 0.381E+02 0.372E+02   0.186E+01 -.388E+02 -.384E+02   0.127E-01 0.576E+00 0.950E+00   -.243E-03 -.504E-04 0.122E-03
   0.720E+01 0.663E+01 0.563E+01   -.736E+01 -.757E+01 -.534E+01   0.182E+00 0.871E+00 -.273E+00   0.560E-04 0.138E-03 0.208E-05
   -.663E+01 -.948E+01 0.469E+01   0.751E+01 0.977E+01 -.439E+01   -.839E+00 -.234E+00 -.145E+00   0.112E-03 0.639E-04 -.224E-04
   -.594E+01 0.165E+01 -.255E+01   0.652E+01 -.185E+01 0.290E+01   -.404E+00 0.209E+00 -.215E+00   -.142E-03 -.325E-04 0.185E-03
   0.639E+01 0.935E+01 0.132E+01   -.637E+01 -.941E+01 -.145E+01   -.913E-01 -.836E-02 0.121E+00   0.491E-04 -.813E-04 0.202E-03
   0.402E+01 -.412E+01 -.169E+01   -.457E+01 0.466E+01 0.197E+01   0.457E+00 -.490E+00 -.238E+00   0.124E-03 0.115E-04 0.122E-03
   -.725E+01 -.796E+01 0.303E+01   0.707E+01 0.815E+01 -.346E+01   0.182E+00 -.200E+00 0.378E+00   -.118E-04 0.818E-04 0.122E-03
   0.243E+02 -.144E+02 -.261E+02   -.244E+02 0.155E+02 0.260E+02   0.749E-01 -.850E+00 -.633E-03   -.131E-04 -.272E-04 0.358E-04
   -.622E+01 0.391E+01 -.580E+01   0.676E+01 -.348E+01 0.586E+01   -.398E+00 -.411E+00 -.274E-01   0.205E-03 -.953E-04 0.430E-05
   -.379E+00 0.605E+01 -.184E+01   -.649E+00 -.656E+01 0.145E+01   0.961E+00 0.319E+00 0.274E+00   -.285E-04 -.361E-04 0.404E-06
   -.112E+02 -.270E+02 0.293E+02   0.122E+02 0.271E+02 -.297E+02   -.788E+00 -.215E-01 0.230E+00   -.111E-03 0.963E-04 -.458E-04
   0.792E+01 0.293E+01 -.910E+00   -.872E+01 -.343E+01 0.873E+00   0.699E+00 0.389E+00 0.951E-01   -.134E-03 0.503E-04 0.169E-03
   0.896E+01 -.403E+01 -.211E+01   -.918E+01 0.370E+01 0.266E+01   0.172E+00 0.269E+00 -.545E+00   0.124E-04 0.594E-04 0.120E-03
   0.113E+02 0.427E+02 -.352E+02   -.120E+02 -.437E+02 0.356E+02   0.400E+00 0.937E+00 -.465E+00   -.223E-03 -.216E-03 -.491E-05
   0.117E+02 0.295E+01 -.106E+02   -.125E+02 -.326E+01 0.110E+02   0.624E+00 0.249E+00 -.384E+00   0.155E-04 0.285E-04 -.307E-05
   -.197E+01 -.693E+01 -.889E+01   0.202E+01 0.699E+01 0.927E+01   -.470E-01 -.956E-01 -.258E+00   0.113E-03 0.842E-04 0.201E-04
   0.125E+02 -.271E+02 -.265E+02   -.134E+02 0.272E+02 0.264E+02   0.808E+00 -.521E-01 0.145E+00   -.955E-04 0.114E-03 0.328E-04
   0.390E+00 0.619E+00 0.135E+01   0.134E+01 -.234E+01 -.305E+01   -.142E+01 0.139E+01 0.141E+01   -.114E-04 0.811E-04 0.307E-04
   0.100E+02 0.202E+01 -.110E+02   -.113E+02 -.231E+01 0.106E+02   0.901E+00 0.231E+00 0.287E+00   0.200E-03 0.249E-04 0.202E-04
   0.368E+00 -.170E+02 -.480E+01   -.604E+00 0.172E+02 0.532E+01   0.157E+00 -.170E+00 -.322E+00   0.118E-03 0.828E-04 -.104E-03
   -.143E+02 -.169E+02 -.186E+02   0.141E+02 0.170E+02 0.190E+02   0.212E+00 -.170E+00 -.250E+00   -.448E-05 0.124E-03 0.157E-04
   0.173E+02 -.142E+02 -.770E+02   -.184E+02 0.153E+02 0.773E+02   0.102E+01 -.960E+00 -.307E+00   -.238E-03 0.523E-04 -.334E-04
   0.107E+02 0.129E+02 -.150E+02   -.104E+02 -.122E+02 0.149E+02   -.107E+00 -.685E+00 0.143E+00   0.328E-05 -.773E-04 -.112E-04
   -.246E+01 0.285E+01 0.930E+00   0.276E+01 -.326E+01 -.106E+01   -.377E+00 0.388E+00 0.144E+00   0.120E-03 -.118E-04 0.916E-05
   0.714E+01 -.745E+02 -.774E+00   -.763E+01 0.739E+02 0.792E+00   0.418E+00 0.718E+00 0.103E+00   -.678E-04 0.208E-03 -.912E-04
   0.767E+02 -.219E+02 -.866E+01   -.768E+02 0.236E+02 0.945E+01   0.183E+00 -.149E+01 -.806E+00   -.320E-03 -.536E-04 -.476E-04
   0.302E+01 0.167E+02 -.510E-01   -.302E+01 -.169E+02 0.921E-01   -.174E+00 0.143E+00 0.102E-01   0.207E-03 -.112E-03 -.153E-03
   0.165E+02 -.151E+02 0.108E+02   -.164E+02 0.152E+02 -.103E+02   -.202E+00 -.103E+00 -.399E+00   0.160E-04 0.759E-04 -.312E-04
   0.299E+01 0.288E+01 0.198E+02   -.317E+01 -.314E+01 -.202E+02   0.973E-01 0.158E+00 0.257E+00   0.130E-03 -.213E-04 -.404E-04
   0.654E+00 0.754E+01 -.378E+01   -.711E+00 -.859E+01 0.431E+01   -.835E-01 0.900E+00 -.409E+00   0.109E-03 0.627E-04 0.107E-03
   -.107E+02 0.129E+02 -.799E+01   0.100E+02 -.122E+02 0.700E+01   0.406E+00 -.336E+00 0.617E+00   -.106E-04 -.232E-03 0.449E-04
   -.306E+01 -.673E+01 -.146E+02   0.362E+01 0.743E+01 0.147E+02   -.613E+00 -.565E+00 -.110E+00   -.106E-03 0.904E-05 -.116E-04
   -.758E+02 -.672E+01 0.127E+02   0.758E+02 0.738E+01 -.136E+02   0.118E+00 -.707E+00 0.850E+00   -.681E-04 0.136E-03 -.248E-03
   -.411E+01 0.820E+02 0.986E+01   0.434E+01 -.830E+02 -.106E+02   -.122E+00 0.106E+01 0.444E+00   -.189E-03 0.751E-04 -.328E-03
   0.115E+02 -.706E+01 0.941E+00   -.112E+02 0.765E+01 -.124E+01   -.172E+00 -.268E+00 0.425E+00   0.276E-04 0.950E-04 -.161E-03
   0.117E-01 0.203E+01 -.535E+00   -.185E+01 -.422E+01 0.253E+01   0.163E+01 0.193E+01 -.170E+01   -.106E-04 0.801E-04 -.376E-04
   -.135E+02 -.181E+02 0.670E+02   0.144E+02 0.198E+02 -.661E+02   -.770E+00 -.159E+01 -.634E+00   -.106E-03 -.108E-03 -.287E-03
   0.122E+02 0.124E+02 0.153E+02   -.118E+02 -.117E+02 -.149E+02   -.259E+00 -.516E+00 -.325E+00   0.134E-03 -.146E-03 0.133E-04
   -.139E+01 0.545E+01 -.848E+00   0.168E+01 -.597E+01 0.106E+01   -.388E+00 0.378E+00 -.968E-01   0.148E-03 0.488E-04 0.300E-05
   0.978E+00 -.192E+02 0.915E+00   -.110E+01 0.196E+02 -.932E+00   0.151E+00 -.301E+00 -.129E+00   -.109E-03 0.744E-04 0.134E-03
   0.195E+02 -.234E+01 -.271E+01   -.197E+02 0.256E+01 0.298E+01   0.152E+00 -.260E+00 -.281E+00   0.163E-04 -.406E-04 0.153E-03
   -.162E+01 0.570E+01 0.183E+01   0.166E+01 -.621E+01 -.205E+01   -.568E-01 0.476E+00 0.170E+00   0.161E-03 -.692E-04 0.161E-03
   -.215E+02 0.319E+00 -.245E+01   0.222E+02 -.379E+00 0.291E+01   -.609E+00 -.125E-01 -.487E+00   -.526E-04 0.381E-05 -.118E-03
   -.133E+02 0.164E+02 0.187E+02   0.132E+02 -.166E+02 -.192E+02   0.359E-02 0.150E+00 0.275E+00   -.874E-04 -.698E-04 -.165E-04
   -.328E+01 -.252E+01 0.161E+02   0.343E+01 0.255E+01 -.162E+02   0.227E-01 0.597E-01 0.110E+00   -.154E-03 0.124E-03 -.780E-05
   -.150E+02 0.268E+01 -.132E+01   0.148E+02 -.312E+01 0.108E+01   0.264E+00 0.407E+00 0.182E+00   -.220E-04 0.510E-05 0.206E-03
   0.396E+00 0.137E+02 0.453E+01   -.349E+00 -.132E+02 -.529E+01   -.583E-01 -.422E+00 0.537E+00   -.167E-03 -.936E-04 0.255E-03
   -.546E+01 -.470E+00 0.106E+01   0.629E+01 0.265E+00 -.115E+01   -.753E+00 0.245E+00 0.615E-01   0.458E-04 0.614E-04 0.161E-03
   -.456E+01 0.623E+01 -.471E+00   0.491E+01 -.687E+01 0.423E+00   -.331E+00 0.466E+00 0.528E-01   -.305E-04 -.497E-07 0.128E-03
 -----------------------------------------------------------------------------------------------
   -.118E+01 -.437E+01 0.370E+00   0.307E-12 0.238E-12 -.389E-12   0.107E+01 0.204E+01 -.119E+00   -.117E-02 -.525E-03 -.134E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38784      0.00611     -0.04987        -0.147285      0.002979      0.140675
      8.06920      2.71308     -0.05900         0.214214      0.223160      0.118627
      8.08109      0.01610      2.64093         0.162905     -0.185417     -0.096458
      0.03032      0.03583     10.70759        -0.054296      0.072505     -0.036240
      2.69610      2.71584     -0.00668        -0.081668     -0.116897      0.118543
      5.37784      5.41401      0.00724         0.130960     -0.164267      0.149281
      8.07007      8.07836     10.71565         0.041207      0.058678     -0.013555
      2.68632      0.02138      2.66411         0.017035      0.359591      0.067189
      5.48298      2.60991      2.56887        -0.269547      0.224687     -0.132464
      8.05231      5.41915      2.67546        -0.123723     -0.181083     -0.166671
      5.38247      0.03374      5.34853        -0.290701     -0.137483     -0.170267
      8.02629      2.72060      5.33852         0.252174      0.043660     -0.166644
      8.05141      0.04105      7.98668         0.281212     -0.162941      0.243683
      0.00625      5.40477      0.01743        -0.000500     -0.113879     -0.176305
      2.70718      8.08215      0.03069         0.012685      0.077302     -0.168211
      0.00448      2.73528      2.65691         0.131064     -0.275838     -0.013220
      2.63297      5.44844      2.65780         0.154422     -0.103243      0.029755
      5.36610      8.06111      2.68726         0.167324      0.149755     -0.080582
     -0.00775      0.02991      5.32769         0.089771     -0.055582     -0.043666
      2.59760      2.65723      5.45600        -0.273250     -0.230997     -0.148383
      5.41055      5.46568      5.43085         0.046050      0.030518     -0.006533
      8.04927      8.07571      5.34446         0.131825      0.161185     -0.085408
      2.70147      0.02598      8.04297        -0.148764     -0.164707      0.160695
      5.38393      2.72212      8.01214        -0.261912     -0.040160      0.225813
      8.04445      5.40145      8.03379         0.333738      0.028171      0.325583
      0.01308      8.08689      2.70632        -0.008716      0.075243     -0.155437
     -0.00270      5.41766      5.37861         0.058773     -0.104010      0.152286
      2.69423      8.06198      5.38509        -0.166469      0.305131      0.147542
     -0.01833      2.73353      8.04367         0.082012      0.103966      0.144785
      2.67717      5.42498      8.08945        -0.186415     -0.105241     -0.127603
      5.37502      8.08403      8.05420        -0.106508      0.090170      0.118303
      0.00826      8.09244      8.04845         0.064104      0.054013      0.037830
      9.34024      4.07058      4.02817         0.025370      0.016203     -0.000160
      1.29736      6.77849      4.11033        -0.147038      0.088686     -0.014314
      1.30200      4.07599      6.78306         0.106024     -0.127285     -0.249690
      6.74809      6.76235      3.99141         0.308092      0.027764     -0.084777
      9.39855      9.43951      3.98035        -0.100553     -0.103027      0.149900
      1.33981      1.33913      3.99712         0.017684      0.066344      0.216591
      6.75372      4.01830      6.74832        -0.001385     -0.044763      0.047622
      9.40443      6.74337      6.68668        -0.025593      0.059141      0.023430
      1.35005      9.44591      6.69976        -0.049626     -0.101206      0.074586
      9.38784      4.06657      9.38887        -0.063191     -0.069716      0.024578
      1.35657      6.75597      9.43470         0.036024     -0.002505     -0.093244
      1.33595      4.00812      1.30946        -0.144463      0.063476     -0.058718
      4.02476      9.48441      4.03132         0.061883      0.031537     -0.065127
      6.75197      1.31366      3.95141        -0.064583     -0.046410      0.161365
      4.00192      6.78640      6.83848        -0.063973     -0.038899     -0.113622
      6.70364      9.44408      6.67271         0.047574      0.067795     -0.028631
      9.36888      1.38411      6.62784        -0.080998      0.025318      0.141436
      4.01595      4.05344      9.34424         0.124582      0.042530      0.104713
      6.72652      6.74662      9.39826        -0.096621     -0.072058      0.009059
      9.40674      9.43463      9.35177        -0.023193     -0.019524      0.002364
      1.36486      1.39378      9.37033         0.033861     -0.040118      0.014944
      6.77518      4.02706      1.30195         0.062095      0.113574     -0.014472
      9.37037      6.74686      1.34238         0.093568     -0.036425      0.025104
      1.37029      9.44901      1.35713         0.072561     -0.144289     -0.077285
      4.00208      1.33840      6.71935         0.143266      0.081299     -0.074294
      4.04320      9.42592      9.37826         0.009064     -0.050640      0.079907
      6.72961      1.38546      9.32496        -0.028009     -0.020369     -0.084892
      4.08981      6.76980      1.33893        -0.162138      0.050398     -0.131305
      6.74237      9.41799      1.30901        -0.037318     -0.023155      0.014646
      9.40675      1.38918      1.27076        -0.003054     -0.046387      0.085544
      4.05370      1.31617      1.30660         0.034357      0.003436      0.010113
      6.73651      1.35654      1.27314         0.096920     -0.128080     -0.078428
      9.43448      4.07613      1.35394        -0.211740     -0.021761     -0.052962
      9.40424      1.38781      3.94840        -0.053556      0.008036      0.154250
      1.36369      1.37148      1.32044         0.004608     -0.027902      0.044112
      4.09501      4.00751      1.43649         0.024676     -0.040965     -0.038924
      6.70771      6.73150      1.33049         0.115686     -0.105304      0.051496
      9.43947      9.42185      1.30630        -0.127671      0.040555      0.027709
      4.04077      1.58289      4.01036        -0.003264      0.195463      0.140603
      6.53397      3.99426      3.98950         0.194061     -0.069520     -0.142259
      9.41175      6.74490      4.00963        -0.200404     -0.038503      0.058707
      6.69033      1.37941      6.63534        -0.069022     -0.022430      0.090772
      9.38892      4.06873      6.71002        -0.068735     -0.071107     -0.153001
      9.41620      1.37571      9.31902        -0.153202     -0.014551      0.061864
      1.34062      6.75619      1.37389        -0.269603      0.266418     -0.304041
      4.05850      9.40527      1.34550        -0.133082      0.057880     -0.051401
      1.38216      4.02751      4.08252         0.157429     -0.153453      0.126635
      4.00232      6.72216      4.08927         0.096907      0.247159     -0.217722
      6.70446      9.38309      3.99270         0.049808      0.295665      0.188322
      1.31644      1.37833      6.69194         0.032109      0.037488      0.029589
      3.95972      4.02168      6.53949         0.020234     -0.153944      0.206339
      6.74154      6.77668      6.74000         0.141415      0.114998      0.002876
      9.40409      9.43441      6.66281        -0.147018     -0.077602      0.094701
      4.05161      1.37305      9.39052         0.053019      0.045821     -0.166376
      6.69919      4.06749      9.38088        -0.080658     -0.076555     -0.046501
      9.41033      6.74251      9.38189        -0.018199      0.046631     -0.016965
      1.34763      9.42198      4.02876         0.035813     -0.059354     -0.100226
      1.34859      6.75080      6.77100        -0.051926     -0.051649     -0.193413
      4.02719      9.41652      6.69904         0.187826      0.112482     -0.027348
      1.32789      4.06849      9.41511         0.130463      0.036824     -0.027997
      4.04029      6.73840      9.46121        -0.014914     -0.042873     -0.150071
      6.73455      9.42567      9.35592        -0.043741      0.083683     -0.015833
      1.36616      9.44010      9.39364        -0.030233     -0.103243      0.017182
 -----------------------------------------------------------------------------------
    total drift:                               -0.014314     -0.244191      0.089280


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.00779531 eV

  energy  without entropy=    -1021.00779531  energy(sigma->0) =    -1021.00779531

 d Force = 0.3981344E-01[ 0.310E-02, 0.765E-01]  d Energy = 0.4043131E-01-0.618E-03
 d Force =-0.3958183E+01[-0.461E+01,-0.331E+01]  d Ewald  =-0.3958951E+01 0.767E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9727: real time      3.9744


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0270: real time      0.0801
    FEWALD:  cpu time      0.0040: real time      0.0040

 real space projection operators:
  total allocation   :      64517.81 KBytes
  max/ min on nodes  :       4811.00       3677.56

    ORTHCH:  cpu time      0.2126: real time      0.2126
     LOOP+:  cpu time    834.3163: real time    835.2043


--------------------------------------- Ionic step       34  -------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2681: real time      0.2685
    SETDIJ:  cpu time      3.7079: real time      3.7094
     EDDAV:  cpu time     25.7905: real time     25.8082
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.8463: real time     29.8658

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.6359445E+00  (-0.4453510E+01)
 number of electron     761.9999989 magnetization       0.0000000
 augmentation part      -16.3016952 magnetization       0.0077459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.24039196
  -exchange      EXHF   =      2069.35468253
  -V(xc)+E(xc)   XCENC  =      1528.26771735
  PAW double counting   =     61027.46940349   -60419.38738070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.71529688
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.37184991 eV

  energy without entropy =    -1020.37184991  energy(sigma->0) =    -1020.37184991
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2969
    SETDIJ:  cpu time      3.7014: real time      3.7026
     EDDAV:  cpu time     27.1683: real time     27.1858
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.2294: real time     31.2649

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.6960477E+00  (-0.3120126E+00)
 number of electron     761.9999991 magnetization       0.0000000
 augmentation part      -16.2815887 magnetization       0.0078589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10743.86117855
  -exchange      EXHF   =      2069.28558047
  -V(xc)+E(xc)   XCENC  =      1528.20627453
  PAW double counting   =     61033.34366118   -60425.22446053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.69719101
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.06789763 eV

  energy without entropy =    -1021.06789763  energy(sigma->0) =    -1021.06789763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2962
    SETDIJ:  cpu time      3.6954: real time      3.6972
     EDDAV:  cpu time     27.7157: real time     27.7334
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7734: real time     31.8066

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.4842306E-01  (-0.2781314E-01)
 number of electron     761.9999993 magnetization       0.0000000
 augmentation part      -16.2765113 magnetization       0.0099845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10744.88172041
  -exchange      EXHF   =      2069.57768548
  -V(xc)+E(xc)   XCENC  =      1528.25677028
  PAW double counting   =     61029.76279529   -60421.65217889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4692.05908871
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11632069 eV

  energy without entropy =    -1021.11632069  energy(sigma->0) =    -1021.11632069
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2955
    SETDIJ:  cpu time      3.6894: real time      3.6908
     EDDAV:  cpu time     27.9713: real time     27.9894
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0182: real time     32.0543

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.2712993E-02  (-0.6387768E-02)
 number of electron     761.9999994 magnetization       0.0000000
 augmentation part      -16.2719945 magnetization       0.0110202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.54135349
  -exchange      EXHF   =      2069.61077703
  -V(xc)+E(xc)   XCENC  =      1528.29136745
  PAW double counting   =     61026.29789731   -60418.21468063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.43703165
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11360770 eV

  energy without entropy =    -1021.11360770  energy(sigma->0) =    -1021.11360770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2961
    SETDIJ:  cpu time      3.7015: real time      3.7028
     EDDAV:  cpu time     27.8766: real time     27.8952
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9372: real time     31.9741

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.6075650E-03  (-0.2649786E-02)
 number of electron     761.9999994 magnetization       0.0000000
 augmentation part      -16.2699972 magnetization       0.0106865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.66446728
  -exchange      EXHF   =      2069.56005513
  -V(xc)+E(xc)   XCENC  =      1528.29070005
  PAW double counting   =     61024.27659801   -60416.23307955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.22343789
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11421527 eV

  energy without entropy =    -1021.11421527  energy(sigma->0) =    -1021.11421527
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2953
    SETDIJ:  cpu time      3.7293: real time      3.7306
     EDDAV:  cpu time     28.0540: real time     28.0726
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0780: real time      0.0785
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.1579: real time     32.1790

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.7221805E-04  (-0.9690794E-03)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2691879 magnetization       0.0099986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.80826022
  -exchange      EXHF   =      2069.57599375
  -V(xc)+E(xc)   XCENC  =      1528.29283316
  PAW double counting   =     61022.90579146   -60414.88947143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.07059047
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11428748 eV

  energy without entropy =    -1021.11428748  energy(sigma->0) =    -1021.11428748
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2950
    SETDIJ:  cpu time      3.6966: real time      3.6986
     EDDAV:  cpu time     28.1318: real time     28.1519
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1869: real time     32.2245

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.2818108E-03  (-0.3882614E-03)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2704099 magnetization       0.0096806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.89110856
  -exchange      EXHF   =      2069.57197413
  -V(xc)+E(xc)   XCENC  =      1528.29463462
  PAW double counting   =     61022.07435569   -60414.07253848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.97130297
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11456929 eV

  energy without entropy =    -1021.11456929  energy(sigma->0) =    -1021.11456929
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2967
    SETDIJ:  cpu time      3.6990: real time      3.7010
     EDDAV:  cpu time     28.1224: real time     28.1423
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1789: real time     32.2190

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.7902423E-04  (-0.1459738E-03)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2708067 magnetization       0.0097549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.92014415
  -exchange      EXHF   =      2069.56754339
  -V(xc)+E(xc)   XCENC  =      1528.29514097
  PAW double counting   =     61021.60685558   -60413.61025349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.93320690
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11464832 eV

  energy without entropy =    -1021.11464832  energy(sigma->0) =    -1021.11464832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2960
    SETDIJ:  cpu time      3.6968: real time      3.6986
     EDDAV:  cpu time     28.0067: real time     28.0264
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0641: real time     32.1003

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.4799792E-04  (-0.6645434E-04)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2706958 magnetization       0.0100584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.92002288
  -exchange      EXHF   =      2069.56519225
  -V(xc)+E(xc)   XCENC  =      1528.29580400
  PAW double counting   =     61021.28631446   -60413.29200337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.92939705
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11469632 eV

  energy without entropy =    -1021.11469632  energy(sigma->0) =    -1021.11469632
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2981
    SETDIJ:  cpu time      3.7019: real time      3.7037
     EDDAV:  cpu time     28.2042: real time     28.2232
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.2685: real time     32.3049

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.2070365E-04  (-0.2729922E-04)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2703286 magnetization       0.0102635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.91679738
  -exchange      EXHF   =      2069.56489294
  -V(xc)+E(xc)   XCENC  =      1528.29592093
  PAW double counting   =     61021.13290615   -60413.14068881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.93036713
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11471702 eV

  energy without entropy =    -1021.11471702  energy(sigma->0) =    -1021.11471702
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2962
    SETDIJ:  cpu time      3.6982: real time      3.6996
     EDDAV:  cpu time     28.1358: real time     28.1562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     32.2098: real time     32.2322

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.1129995E-04  (-0.1315324E-04)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2699633 magnetization       0.0103835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.91928281
  -exchange      EXHF   =      2069.56649675
  -V(xc)+E(xc)   XCENC  =      1528.29626530
  PAW double counting   =     61021.04874817   -60413.05890413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.92746787
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11472832 eV

  energy without entropy =    -1021.11472832  energy(sigma->0) =    -1021.11472832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2954
    SETDIJ:  cpu time      3.7003: real time      3.7023
     EDDAV:  cpu time     27.0443: real time     27.0637
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.1044: real time     31.1402

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.5589925E-05  (-0.6365727E-05)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2698059 magnetization       0.0104342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.92399505
  -exchange      EXHF   =      2069.56664512
  -V(xc)+E(xc)   XCENC  =      1528.29637817
  PAW double counting   =     61021.01629408   -60413.02869957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.92077294
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11473391 eV

  energy without entropy =    -1021.11473391  energy(sigma->0) =    -1021.11473391
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2971: real time      0.2973
    SETDIJ:  cpu time      3.7007: real time      3.7024
     EDDAV:  cpu time     27.2239: real time     27.2420
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3008: real time     31.3207

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.3906511E-05  (-0.3845372E-05)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2696236 magnetization       0.0104837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.92876563
  -exchange      EXHF   =      2069.56690023
  -V(xc)+E(xc)   XCENC  =      1528.29655284
  PAW double counting   =     61021.00117979   -60413.01518849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.91483283
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11473782 eV

  energy without entropy =    -1021.11473782  energy(sigma->0) =    -1021.11473782
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2961
    SETDIJ:  cpu time      3.6992: real time      3.7010
     EDDAV:  cpu time     26.4202: real time     26.4377
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.4792: real time     30.5138

 eigenvalue-minimisations  :  2384
 total energy-change (2. order) :-0.2779381E-05  (-0.2290124E-05)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2695220 magnetization       0.0105367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.93359287
  -exchange      EXHF   =      2069.56696882
  -V(xc)+E(xc)   XCENC  =      1528.29675252
  PAW double counting   =     61021.00165403   -60413.01684478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.90909459
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11474060 eV

  energy without entropy =    -1021.11474060  energy(sigma->0) =    -1021.11474060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2938
    SETDIJ:  cpu time      3.7331: real time      3.7349
     EDDAV:  cpu time     25.2890: real time     25.3071
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.3793: real time     29.4152

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2135283E-05  (-0.1517311E-05)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2694330 magnetization       0.0105944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.93716914
  -exchange      EXHF   =      2069.56694301
  -V(xc)+E(xc)   XCENC  =      1528.29692865
  PAW double counting   =     61021.00735698   -60413.02345077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.90476774
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11474273 eV

  energy without entropy =    -1021.11474273  energy(sigma->0) =    -1021.11474273
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2965
    SETDIJ:  cpu time      3.6976: real time      3.6995
     EDDAV:  cpu time     25.1738: real time     25.1913
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.2313: real time     29.2672

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1999199E-05  (-0.1272369E-05)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2693652 magnetization       0.0106368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.93959018
  -exchange      EXHF   =      2069.56695780
  -V(xc)+E(xc)   XCENC  =      1528.29704373
  PAW double counting   =     61021.01621409   -60413.03303532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.90175113
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11474473 eV

  energy without entropy =    -1021.11474473  energy(sigma->0) =    -1021.11474473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2955
    SETDIJ:  cpu time      3.7264: real time      3.7278
     EDDAV:  cpu time     25.0996: real time     25.1160
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1864: real time     29.2180

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1885217E-05  (-0.1126584E-05)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2693075 magnetization       0.0106693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94143656
  -exchange      EXHF   =      2069.56701775
  -V(xc)+E(xc)   XCENC  =      1528.29712900
  PAW double counting   =     61021.02603197   -60413.04345390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89945115
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11474662 eV

  energy without entropy =    -1021.11474662  energy(sigma->0) =    -1021.11474662
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2959
    SETDIJ:  cpu time      3.7300: real time      3.7318
     EDDAV:  cpu time     25.1533: real time     25.1705
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.2584: real time     29.2780

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.1795021E-05  (-0.1025520E-05)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692759 magnetization       0.0106924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94275567
  -exchange      EXHF   =      2069.56699166
  -V(xc)+E(xc)   XCENC  =      1528.29717529
  PAW double counting   =     61021.03443236   -60413.05233060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89767774
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11474841 eV

  energy without entropy =    -1021.11474841  energy(sigma->0) =    -1021.11474841
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2954
    SETDIJ:  cpu time      3.7122: real time      3.7142
     EDDAV:  cpu time     25.1210: real time     25.1369
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.1930: real time     29.2264

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1714179E-05  (-0.9431061E-06)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692489 magnetization       0.0107121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94362720
  -exchange      EXHF   =      2069.56697024
  -V(xc)+E(xc)   XCENC  =      1528.29721145
  PAW double counting   =     61021.04176748   -60413.06001017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89647820
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11475013 eV

  energy without entropy =    -1021.11475013  energy(sigma->0) =    -1021.11475013
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2954
    SETDIJ:  cpu time      3.6984: real time      3.7003
     EDDAV:  cpu time     25.1650: real time     25.1815
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.2232: real time     29.2563

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1633132E-05  (-0.8788339E-06)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692466 magnetization       0.0107296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94426604
  -exchange      EXHF   =      2069.56695696
  -V(xc)+E(xc)   XCENC  =      1528.29723748
  PAW double counting   =     61021.04741230   -60413.06590677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89560196
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11475176 eV

  energy without entropy =    -1021.11475176  energy(sigma->0) =    -1021.11475176
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2960
    SETDIJ:  cpu time      3.6985: real time      3.6998
     EDDAV:  cpu time     25.0111: real time     25.0274
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.0697: real time     29.1023

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1565161E-05  (-0.8301700E-06)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692395 magnetization       0.0107452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94479832
  -exchange      EXHF   =      2069.56698855
  -V(xc)+E(xc)   XCENC  =      1528.29726302
  PAW double counting   =     61021.05070959   -60413.06936448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89496795
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11475332 eV

  energy without entropy =    -1021.11475332  energy(sigma->0) =    -1021.11475332
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2961
    SETDIJ:  cpu time      3.7046: real time      3.7058
     EDDAV:  cpu time     24.9617: real time     24.9788
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.0261: real time     29.0602

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1489313E-05  (-0.7814646E-06)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692367 magnetization       0.0107590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94520669
  -exchange      EXHF   =      2069.56700663
  -V(xc)+E(xc)   XCENC  =      1528.29727924
  PAW double counting   =     61021.05243587   -60413.07120381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89448233
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11475481 eV

  energy without entropy =    -1021.11475481  energy(sigma->0) =    -1021.11475481
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2953
    SETDIJ:  cpu time      3.7029: real time      3.7042
     EDDAV:  cpu time     25.0725: real time     25.0898
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0780
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.1491: real time     29.1693

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1424611E-05  (-0.7454128E-06)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692275 magnetization       0.0107750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94551394
  -exchange      EXHF   =      2069.56702480
  -V(xc)+E(xc)   XCENC  =      1528.29729178
  PAW double counting   =     61021.05316820   -60413.07201623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89412712
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11475624 eV

  energy without entropy =    -1021.11475624  energy(sigma->0) =    -1021.11475624
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2826: real time      0.2950
    SETDIJ:  cpu time      3.6991: real time      3.7010
     EDDAV:  cpu time     25.0437: real time     25.0597
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1050: real time     29.1352

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1364870E-05  (-0.7114043E-06)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692232 magnetization       0.0107780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94571507
  -exchange      EXHF   =      2069.56702614
  -V(xc)+E(xc)   XCENC  =      1528.29729753
  PAW double counting   =     61021.05371873   -60413.07263225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89386895
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11475760 eV

  energy without entropy =    -1021.11475760  energy(sigma->0) =    -1021.11475760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2939: real time      0.2940
    SETDIJ:  cpu time      3.7049: real time      3.7067
     EDDAV:  cpu time     24.9723: real time     24.9895
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.0498: real time     29.0690

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1303085E-05  (-0.6747800E-06)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692204 magnetization       0.0107856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94582679
  -exchange      EXHF   =      2069.56702452
  -V(xc)+E(xc)   XCENC  =      1528.29730410
  PAW double counting   =     61021.05407475   -60413.07304010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89371166
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11475891 eV

  energy without entropy =    -1021.11475891  energy(sigma->0) =    -1021.11475891
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2961
    SETDIJ:  cpu time      3.7010: real time      3.7027
     EDDAV:  cpu time     24.8712: real time     24.8882
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     28.9307: real time     28.9661

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1240131E-05  (-0.6416204E-06)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692209 magnetization       0.0107916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94591970
  -exchange      EXHF   =      2069.56703016
  -V(xc)+E(xc)   XCENC  =      1528.29730612
  PAW double counting   =     61021.05416660   -60413.07316791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89359170
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11476015 eV

  energy without entropy =    -1021.11476015  energy(sigma->0) =    -1021.11476015
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2960
    SETDIJ:  cpu time      3.7180: real time      3.7199
     EDDAV:  cpu time     25.0478: real time     25.0643
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.1256: real time     29.1590

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1189482E-05  (-0.6160671E-06)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692130 magnetization       0.0108029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94599780
  -exchange      EXHF   =      2069.56703788
  -V(xc)+E(xc)   XCENC  =      1528.29730902
  PAW double counting   =     61021.05389650   -60413.07292162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89350159
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11476133 eV

  energy without entropy =    -1021.11476133  energy(sigma->0) =    -1021.11476133
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2961
    SETDIJ:  cpu time      3.7001: real time      3.7020
     EDDAV:  cpu time     24.9074: real time     24.9242
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     28.9662: real time     29.0014

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1134102E-05  (-0.5881941E-06)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692135 magnetization       0.0108080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94605879
  -exchange      EXHF   =      2069.56704039
  -V(xc)+E(xc)   XCENC  =      1528.29730967
  PAW double counting   =     61021.05412883   -60413.07318131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89341754
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11476247 eV

  energy without entropy =    -1021.11476247  energy(sigma->0) =    -1021.11476247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2957
    SETDIJ:  cpu time      3.7036: real time      3.7055
     EDDAV:  cpu time     24.9602: real time     24.9782
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.0393: real time     29.0592

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1084352E-05  (-0.5586932E-06)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692117 magnetization       0.0108119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94612035
  -exchange      EXHF   =      2069.56704784
  -V(xc)+E(xc)   XCENC  =      1528.29731322
  PAW double counting   =     61021.05392040   -60413.07299369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89334726
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11476355 eV

  energy without entropy =    -1021.11476355  energy(sigma->0) =    -1021.11476355
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  30)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2965
    SETDIJ:  cpu time      3.7020: real time      3.7041
     EDDAV:  cpu time     24.8836: real time     24.9004
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     28.9617: real time     28.9807

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1035460E-05  (-0.5333555E-06)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692133 magnetization       0.0108153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94618794
  -exchange      EXHF   =      2069.56705469
  -V(xc)+E(xc)   XCENC  =      1528.29731404
  PAW double counting   =     61021.05370437   -60413.07279462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89327140
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11476459 eV

  energy without entropy =    -1021.11476459  energy(sigma->0) =    -1021.11476459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  31)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2953
    SETDIJ:  cpu time      3.7020: real time      3.7038
     EDDAV:  cpu time     24.9168: real time     24.9331
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     28.9001: real time     28.9334

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.9934797E-06  (-0.5139568E-06)
 number of electron     761.9999995 magnetization       0.0000000
 augmentation part      -16.2692133 magnetization       0.0108153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55084.23354173
  -Hartree energ DENC   =    -10745.94625547
  -exchange      EXHF   =      2069.56706339
  -V(xc)+E(xc)   XCENC  =      1528.29731524
  PAW double counting   =     61021.05330347   -60413.07240277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.89320573
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11476558 eV

  energy without entropy =    -1021.11476558  energy(sigma->0) =    -1021.11476558
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6787       2 -73.6615       3 -73.6745       4 -73.7016       5 -73.7518
       6 -73.6435       7 -73.6639       8 -73.7318       9 -73.4765      10 -73.6568
      11 -73.7382      12 -73.7476      13 -73.7224      14 -73.5964      15 -73.5890
      16 -73.7262      17 -69.8941      18 -73.6336      19 -73.6805      20 -73.5578
      21 -69.8231      22 -73.6174      23 -73.6804      24 -73.7641      25 -73.6057
      26 -73.5689      27 -73.6246      28 -73.6272      29 -73.6530      30 -73.6332
      31 -73.5653      32 -73.6817      33 -61.2865      34 -61.1107      35 -61.2736
      36 -61.1792      37 -61.3643      38 -61.3215      39 -61.2354      40 -61.2185
      41 -61.2319      42 -61.3525      43 -61.2107      44 -61.1652      45 -61.3093
      46 -61.3401      47 -61.1583      48 -61.2718      49 -61.2785      50 -61.2971
      51 -61.1959      52 -61.2681      53 -61.2662      54 -61.2489      55 -61.1972
      56 -61.2436      57 -61.3465      58 -61.3409      59 -61.2793      60 -61.1210
      61 -61.2410      62 -61.2721      63 -61.3072      64 -61.4757      65 -61.2106
      66 -61.2676      67 -61.3139      68 -61.1349      69 -61.2225      70 -61.2777
      71 -61.2364      72 -61.1268      73 -61.1934      74 -61.3653      75 -61.2307
      76 -61.3477      77 -61.2591      78 -61.2326      79 -61.1704      80 -61.0031
      81 -61.2294      82 -61.4979      83 -61.1722      84 -61.2758      85 -61.3109
      86 -61.2598      87 -61.2180      88 -61.2394      89 -61.2162      90 -61.2464
      91 -61.2218      92 -61.2072      93 -61.1694      94 -61.3211      95 -61.2804



 E-fermi :   7.9815     XC(G=0):  -9.3672     alpha+bet :-16.8580

 Fermi energy:         8.0032548613

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5365      1.00000
      2     -30.4041      1.00000
      3     -30.3963      1.00000
      4     -30.3864      1.00000
      5     -30.3805      1.00000
      6     -30.3746      1.00000
      7     -30.3523      1.00000
      8     -30.3330      1.00000
      9     -30.3282      1.00000
     10     -30.3236      1.00000
     11     -30.3177      1.00000
     12     -30.3141      1.00000
     13     -30.3029      1.00000
     14     -30.2865      1.00000
     15     -30.2833      1.00000
     16     -30.2757      1.00000
     17     -30.2707      1.00000
     18     -30.2628      1.00000
     19     -30.2558      1.00000
     20     -30.2490      1.00000
     21     -30.2420      1.00000
     22     -30.2362      1.00000
     23     -30.2182      1.00000
     24     -30.2152      1.00000
     25     -30.1970      1.00000
     26     -30.1916      1.00000
     27     -30.1811      1.00000
     28     -30.1742      1.00000
     29     -30.1646      1.00000
     30     -30.1530      1.00000
     31     -28.3321      1.00000
     32     -27.9511      1.00000
     33     -16.0994      1.00000
     34     -16.0433      1.00000
     35     -16.0419      1.00000
     36     -15.7730      1.00000
     37     -15.7016      1.00000
     38     -15.6831      1.00000
     39     -15.6789      1.00000
     40     -15.4291      1.00000
     41     -15.3055      1.00000
     42     -15.2997      1.00000
     43     -15.2756      1.00000
     44     -15.2661      1.00000
     45     -15.2519      1.00000
     46     -15.2500      1.00000
     47     -15.2284      1.00000
     48     -15.2243      1.00000
     49     -15.2093      1.00000
     50     -15.1845      1.00000
     51     -15.1745      1.00000
     52     -15.1661      1.00000
     53     -15.1605      1.00000
     54     -15.1510      1.00000
     55     -15.1458      1.00000
     56     -15.1443      1.00000
     57     -15.1330      1.00000
     58     -15.1228      1.00000
     59     -15.1128      1.00000
     60     -15.1077      1.00000
     61     -15.1001      1.00000
     62     -15.0943      1.00000
     63     -15.0659      1.00000
     64     -15.0289      1.00000
     65     -15.0188      1.00000
     66     -14.9084      1.00000
     67     -14.9015      1.00000
     68     -14.8705      1.00000
     69     -14.6032      1.00000
     70     -14.4481      1.00000
     71     -14.4383      1.00000
     72     -14.4275      1.00000
     73     -14.3765      1.00000
     74     -14.3515      1.00000
     75     -14.3399      1.00000
     76     -14.3279      1.00000
     77     -14.2758      1.00000
     78     -14.2689      1.00000
     79     -14.2624      1.00000
     80     -14.2241      1.00000
     81     -13.8609      1.00000
     82     -13.2853      1.00000
     83     -13.1909      1.00000
     84     -13.1818      1.00000
     85     -13.1646      1.00000
     86     -13.1540      1.00000
     87     -13.1226      1.00000
     88     -13.1185      1.00000
     89     -12.9811      1.00000
     90     -12.7820      1.00000
     91     -12.7767      1.00000
     92     -12.7673      1.00000
     93     -12.7541      1.00000
     94     -12.7449      1.00000
     95     -12.3634      1.00000
     96     -12.0714      1.00000
     97     -12.0678      1.00000
     98     -12.0464      1.00000
     99     -12.0433      1.00000
    100     -12.0321      1.00000
    101     -12.0305      1.00000
    102     -11.9960      1.00000
    103     -11.9729      1.00000
    104     -11.9668      1.00000
    105     -11.9469      1.00000
    106     -11.9023      1.00000
    107     -11.8642      1.00000
    108     -11.7123      1.00000
    109     -11.7024      1.00000
    110     -11.6959      1.00000
    111     -11.6867      1.00000
    112     -11.6841      1.00000
    113     -11.6722      1.00000
    114     -11.6656      1.00000
    115     -11.6625      1.00000
    116     -11.6525      1.00000
    117     -11.6450      1.00000
    118     -11.6404      1.00000
    119     -11.6376      1.00000
    120     -11.6311      1.00000
    121     -11.6291      1.00000
    122     -11.6172      1.00000
    123     -11.6111      1.00000
    124     -11.6082      1.00000
    125     -11.5973      1.00000
    126     -11.5972      1.00000
    127     -11.5937      1.00000
    128     -11.5865      1.00000
    129     -11.5852      1.00000
    130     -11.5807      1.00000
    131     -11.5750      1.00000
    132     -11.5638      1.00000
    133     -11.5508      1.00000
    134     -11.3968      1.00000
    135     -11.3930      1.00000
    136     -11.3486      1.00000
    137     -11.3332      1.00000
    138     -11.0459      1.00000
    139     -10.9998      1.00000
    140     -10.9416      1.00000
    141     -10.9144      1.00000
    142     -10.7011      1.00000
    143     -10.4032      1.00000
    144     -10.0793      1.00000
    145     -10.0698      1.00000
    146     -10.0629      1.00000
    147     -10.0325      1.00000
    148     -10.0138      1.00000
    149      -9.9868      1.00000
    150      -9.9619      1.00000
    151      -9.9394      1.00000
    152      -9.9326      1.00000
    153      -9.9124      1.00000
    154      -9.8554      1.00000
    155      -9.6516      1.00000
    156      -9.6020      1.00000
    157      -9.5838      1.00000
    158      -9.5609      1.00000
    159      -9.5580      1.00000
    160      -9.5290      1.00000
    161      -9.5207      1.00000
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    163      -9.5068      1.00000
    164      -9.4761      1.00000
    165      -9.4404      1.00000
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    177      -9.2019      1.00000
    178      -9.1665      1.00000
    179      -9.0145      1.00000
    180      -9.0036      1.00000
    181      -8.9845      1.00000
    182      -8.8759      1.00000
    183      -8.8544      1.00000
    184      -8.7621      1.00000
    185      -8.6061      1.00000
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    192       0.2604      1.00000
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    213       1.3451      1.00000
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    238       1.7103      1.00000
    239       1.7152      1.00000
    240       1.7245      1.00000
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    248       1.8771      1.00000
    249       1.9041      1.00000
    250       1.9175      1.00000
    251       1.9749      1.00000
    252       1.9833      1.00000
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    256       2.0401      1.00000
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    270       2.5168      1.00000
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    273       2.5477      1.00000
    274       2.5646      1.00000
    275       2.6843      1.00000
    276       2.6966      1.00000
    277       2.7028      1.00000
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    296       3.2259      1.00000
    297       3.2493      1.00000
    298       3.2650      1.00000
    299       3.2743      1.00000
    300       3.2876      1.00000
    301       3.2958      1.00000
    302       3.3001      1.00000
    303       3.3093      1.00000
    304       3.3190      1.00000
    305       3.3264      1.00000
    306       3.3322      1.00000
    307       3.3417      1.00000
    308       3.3528      1.00000
    309       3.3556      1.00000
    310       3.3736      1.00000
    311       3.3794      1.00000
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    315       3.4599      1.00000
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    318       3.5200      1.00000
    319       3.5293      1.00000
    320       3.5326      1.00000
    321       3.5601      1.00000
    322       3.5820      1.00000
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    327       3.6733      1.00000
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    330       3.7300      1.00000
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    333       3.7939      1.00000
    334       3.8163      1.00000
    335       3.8442      1.00000
    336       3.8524      1.00000
    337       3.8586      1.00000
    338       3.8710      1.00000
    339       3.8764      1.00000
    340       3.8812      1.00000
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    352       4.0077      1.00000
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    354       4.0934      1.00000
    355       4.1011      1.00000
    356       4.1095      1.00000
    357       4.3150      1.00000
    358       4.3572      1.00000
    359       4.3997      1.00000
    360       4.4016      1.00000
    361       4.4059      1.00000
    362       4.4195      1.00000
    363       4.4465      1.00000
    364       4.4529      1.00000
    365       4.4586      1.00000
    366       4.4641      1.00000
    367       4.4741      1.00000
    368       4.4772      1.00000
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    381       7.7621      1.00000
    382       8.4584      0.00000
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    387       8.5546      0.00000
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    390       8.5656      0.00000
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    392       8.6143      0.00000
    393       8.6244      0.00000
    394       8.6313      0.00000
    395       8.6388      0.00000
    396       8.6392      0.00000
    397       8.6427      0.00000
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    400       8.6515      0.00000
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    418       8.7704      0.00000
    419       8.7729      0.00000
    420       8.7742      0.00000
    421       8.7769      0.00000
    422       8.7784      0.00000
    423       8.7816      0.00000
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    450       8.9039      0.00000
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    452       8.9239      0.00000
    453       8.9338      0.00000
    454       8.9444      0.00000
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    461       8.9741      0.00000
    462       8.9761      0.00000
    463       8.9810      0.00000
    464       8.9819      0.00000
 Fermi energy:         7.9814648372

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5363      1.00000
      2     -30.4039      1.00000
      3     -30.3958      1.00000
      4     -30.3862      1.00000
      5     -30.3805      1.00000
      6     -30.3748      1.00000
      7     -30.3521      1.00000
      8     -30.3329      1.00000
      9     -30.3283      1.00000
     10     -30.3234      1.00000
     11     -30.3177      1.00000
     12     -30.3139      1.00000
     13     -30.3030      1.00000
     14     -30.2866      1.00000
     15     -30.2834      1.00000
     16     -30.2749      1.00000
     17     -30.2703      1.00000
     18     -30.2617      1.00000
     19     -30.2560      1.00000
     20     -30.2496      1.00000
     21     -30.2425      1.00000
     22     -30.2362      1.00000
     23     -30.2188      1.00000
     24     -30.2156      1.00000
     25     -30.1964      1.00000
     26     -30.1900      1.00000
     27     -30.1814      1.00000
     28     -30.1753      1.00000
     29     -30.1653      1.00000
     30     -30.1536      1.00000
     31     -28.3720      1.00000
     32     -27.9093      1.00000
     33     -16.0995      1.00000
     34     -16.0433      1.00000
     35     -16.0419      1.00000
     36     -15.7730      1.00000
     37     -15.7016      1.00000
     38     -15.6831      1.00000
     39     -15.6789      1.00000
     40     -15.4293      1.00000
     41     -15.3058      1.00000
     42     -15.2995      1.00000
     43     -15.2751      1.00000
     44     -15.2662      1.00000
     45     -15.2524      1.00000
     46     -15.2502      1.00000
     47     -15.2285      1.00000
     48     -15.2245      1.00000
     49     -15.2092      1.00000
     50     -15.1843      1.00000
     51     -15.1747      1.00000
     52     -15.1657      1.00000
     53     -15.1604      1.00000
     54     -15.1510      1.00000
     55     -15.1461      1.00000
     56     -15.1442      1.00000
     57     -15.1329      1.00000
     58     -15.1229      1.00000
     59     -15.1126      1.00000
     60     -15.1080      1.00000
     61     -15.1008      1.00000
     62     -15.0938      1.00000
     63     -15.0658      1.00000
     64     -15.0295      1.00000
     65     -15.0195      1.00000
     66     -14.9125      1.00000
     67     -14.8973      1.00000
     68     -14.8704      1.00000
     69     -14.6041      1.00000
     70     -14.4485      1.00000
     71     -14.4386      1.00000
     72     -14.4281      1.00000
     73     -14.3765      1.00000
     74     -14.3515      1.00000
     75     -14.3403      1.00000
     76     -14.3261      1.00000
     77     -14.2762      1.00000
     78     -14.2728      1.00000
     79     -14.2602      1.00000
     80     -14.2227      1.00000
     81     -13.8622      1.00000
     82     -13.2854      1.00000
     83     -13.1912      1.00000
     84     -13.1823      1.00000
     85     -13.1642      1.00000
     86     -13.1543      1.00000
     87     -13.1221      1.00000
     88     -13.1184      1.00000
     89     -12.9812      1.00000
     90     -12.7805      1.00000
     91     -12.7765      1.00000
     92     -12.7689      1.00000
     93     -12.7542      1.00000
     94     -12.7446      1.00000
     95     -12.3632      1.00000
     96     -12.0713      1.00000
     97     -12.0679      1.00000
     98     -12.0452      1.00000
     99     -12.0424      1.00000
    100     -12.0331      1.00000
    101     -12.0310      1.00000
    102     -11.9959      1.00000
    103     -11.9718      1.00000
    104     -11.9663      1.00000
    105     -11.9476      1.00000
    106     -11.9028      1.00000
    107     -11.8647      1.00000
    108     -11.7123      1.00000
    109     -11.7024      1.00000
    110     -11.6960      1.00000
    111     -11.6860      1.00000
    112     -11.6836      1.00000
    113     -11.6723      1.00000
    114     -11.6655      1.00000
    115     -11.6623      1.00000
    116     -11.6532      1.00000
    117     -11.6452      1.00000
    118     -11.6404      1.00000
    119     -11.6373      1.00000
    120     -11.6311      1.00000
    121     -11.6291      1.00000
    122     -11.6170      1.00000
    123     -11.6099      1.00000
    124     -11.6083      1.00000
    125     -11.5973      1.00000
    126     -11.5970      1.00000
    127     -11.5943      1.00000
    128     -11.5860      1.00000
    129     -11.5854      1.00000
    130     -11.5811      1.00000
    131     -11.5758      1.00000
    132     -11.5638      1.00000
    133     -11.5505      1.00000
    134     -11.3975      1.00000
    135     -11.3942      1.00000
    136     -11.3522      1.00000
    137     -11.3298      1.00000
    138     -11.0480      1.00000
    139     -10.9851      1.00000
    140     -10.9463      1.00000
    141     -10.9243      1.00000
    142     -10.7064      1.00000
    143     -10.4033      1.00000
    144     -10.0790      1.00000
    145     -10.0698      1.00000
    146     -10.0628      1.00000
    147     -10.0326      1.00000
    148     -10.0127      1.00000
    149      -9.9880      1.00000
    150      -9.9601      1.00000
    151      -9.9397      1.00000
    152      -9.9353      1.00000
    153      -9.9123      1.00000
    154      -9.8498      1.00000
    155      -9.6537      1.00000
    156      -9.6023      1.00000
    157      -9.5868      1.00000
    158      -9.5626      1.00000
    159      -9.5515      1.00000
    160      -9.5268      1.00000
    161      -9.5199      1.00000
    162      -9.5111      1.00000
    163      -9.5077      1.00000
    164      -9.4728      1.00000
    165      -9.4403      1.00000
    166      -9.4344      1.00000
    167      -9.4199      1.00000
    168      -9.3716      1.00000
    169      -9.3604      1.00000
    170      -9.3459      1.00000
    171      -9.2931      1.00000
    172      -9.2828      1.00000
    173      -9.2769      1.00000
    174      -9.2554      1.00000
    175      -9.2399      1.00000
    176      -9.2181      1.00000
    177      -9.2003      1.00000
    178      -9.1673      1.00000
    179      -9.0231      1.00000
    180      -9.0054      1.00000
    181      -8.9909      1.00000
    182      -8.8604      1.00000
    183      -8.8430      1.00000
    184      -8.7662      1.00000
    185      -8.6151      1.00000
    186      -8.4134      1.00000
    187      -8.4034      1.00000
    188      -8.3880      1.00000
    189      -7.7812      1.00000
    190      -7.6710      1.00000
    191      -7.6588      1.00000
    192       0.2601      1.00000
    193       0.2616      1.00000
    194       0.2705      1.00000
    195       0.2707      1.00000
    196       0.2753      1.00000
    197       0.2867      1.00000
    198       1.1843      1.00000
    199       1.1881      1.00000
    200       1.1962      1.00000
    201       1.2084      1.00000
    202       1.2210      1.00000
    203       1.2434      1.00000
    204       1.2525      1.00000
    205       1.2551      1.00000
    206       1.2638      1.00000
    207       1.2729      1.00000
    208       1.2906      1.00000
    209       1.3213      1.00000
    210       1.3235      1.00000
    211       1.3286      1.00000
    212       1.3390      1.00000
    213       1.3449      1.00000
    214       1.3498      1.00000
    215       1.3596      1.00000
    216       1.3704      1.00000
    217       1.3764      1.00000
    218       1.3895      1.00000
    219       1.3930      1.00000
    220       1.4125      1.00000
    221       1.4564      1.00000
    222       1.4581      1.00000
    223       1.4608      1.00000
    224       1.5888      1.00000
    225       1.5939      1.00000
    226       1.6103      1.00000
    227       1.6208      1.00000
    228       1.6286      1.00000
    229       1.6378      1.00000
    230       1.6561      1.00000
    231       1.6686      1.00000
    232       1.6730      1.00000
    233       1.6776      1.00000
    234       1.6806      1.00000
    235       1.6871      1.00000
    236       1.6976      1.00000
    237       1.7015      1.00000
    238       1.7104      1.00000
    239       1.7150      1.00000
    240       1.7245      1.00000
    241       1.7314      1.00000
    242       1.7371      1.00000
    243       1.7491      1.00000
    244       1.7953      1.00000
    245       1.7959      1.00000
    246       1.8147      1.00000
    247       1.8569      1.00000
    248       1.8761      1.00000
    249       1.9040      1.00000
    250       1.9173      1.00000
    251       1.9754      1.00000
    252       1.9835      1.00000
    253       2.0079      1.00000
    254       2.0138      1.00000
    255       2.0296      1.00000
    256       2.0401      1.00000
    257       2.1013      1.00000
    258       2.1116      1.00000
    259       2.1326      1.00000
    260       2.1494      1.00000
    261       2.1812      1.00000
    262       2.1984      1.00000
    263       2.2286      1.00000
    264       2.2400      1.00000
    265       2.2457      1.00000
    266       2.4932      1.00000
    267       2.5016      1.00000
    268       2.5037      1.00000
    269       2.5078      1.00000
    270       2.5175      1.00000
    271       2.5291      1.00000
    272       2.5376      1.00000
    273       2.5478      1.00000
    274       2.5643      1.00000
    275       2.6843      1.00000
    276       2.6958      1.00000
    277       2.7038      1.00000
    278       2.8835      1.00000
    279       2.9621      1.00000
    280       2.9805      1.00000
    281       2.9880      1.00000
    282       3.0044      1.00000
    283       3.0172      1.00000
    284       3.0331      1.00000
    285       3.0421      1.00000
    286       3.0660      1.00000
    287       3.0939      1.00000
    288       3.1125      1.00000
    289       3.1274      1.00000
    290       3.1385      1.00000
    291       3.1639      1.00000
    292       3.1805      1.00000
    293       3.1950      1.00000
    294       3.1964      1.00000
    295       3.2204      1.00000
    296       3.2269      1.00000
    297       3.2492      1.00000
    298       3.2661      1.00000
    299       3.2750      1.00000
    300       3.2879      1.00000
    301       3.2952      1.00000
    302       3.3001      1.00000
    303       3.3083      1.00000
    304       3.3177      1.00000
    305       3.3256      1.00000
    306       3.3319      1.00000
    307       3.3411      1.00000
    308       3.3521      1.00000
    309       3.3576      1.00000
    310       3.3744      1.00000
    311       3.3798      1.00000
    312       3.3957      1.00000
    313       3.4405      1.00000
    314       3.4546      1.00000
    315       3.4600      1.00000
    316       3.4654      1.00000
    317       3.4792      1.00000
    318       3.5199      1.00000
    319       3.5292      1.00000
    320       3.5325      1.00000
    321       3.5599      1.00000
    322       3.5824      1.00000
    323       3.6031      1.00000
    324       3.6046      1.00000
    325       3.6253      1.00000
    326       3.6269      1.00000
    327       3.6718      1.00000
    328       3.7137      1.00000
    329       3.7197      1.00000
    330       3.7312      1.00000
    331       3.7464      1.00000
    332       3.7857      1.00000
    333       3.7939      1.00000
    334       3.8165      1.00000
    335       3.8434      1.00000
    336       3.8538      1.00000
    337       3.8591      1.00000
    338       3.8713      1.00000
    339       3.8761      1.00000
    340       3.8809      1.00000
    341       3.8915      1.00000
    342       3.8973      1.00000
    343       3.9033      1.00000
    344       3.9080      1.00000
    345       3.9114      1.00000
    346       3.9162      1.00000
    347       3.9221      1.00000
    348       3.9437      1.00000
    349       3.9581      1.00000
    350       3.9770      1.00000
    351       3.9991      1.00000
    352       4.0077      1.00000
    353       4.0096      1.00000
    354       4.0935      1.00000
    355       4.1014      1.00000
    356       4.1094      1.00000
    357       4.3153      1.00000
    358       4.3583      1.00000
    359       4.3991      1.00000
    360       4.4013      1.00000
    361       4.4060      1.00000
    362       4.4194      1.00000
    363       4.4455      1.00000
    364       4.4508      1.00000
    365       4.4608      1.00000
    366       4.4662      1.00000
    367       4.4730      1.00000
    368       4.4772      1.00000
    369       4.6395      1.00000
    370       4.6420      1.00000
    371       4.6466      1.00000
    372       4.7209      1.00000
    373       4.7222      1.00000
    374       4.7300      1.00000
    375       4.7394      1.00000
    376       4.7446      1.00000
    377       4.7698      1.00000
    378       4.7716      1.00000
    379       4.7758      1.00000
    380       4.7892      1.00000
    381       7.7347      1.00000
    382       8.4579      0.00000
    383       8.4607      0.00000
    384       8.4788      0.00000
    385       8.4880      0.00000
    386       8.5493      0.00000
    387       8.5556      0.00000
    388       8.5601      0.00000
    389       8.5620      0.00000
    390       8.5661      0.00000
    391       8.5731      0.00000
    392       8.6142      0.00000
    393       8.6254      0.00000
    394       8.6322      0.00000
    395       8.6389      0.00000
    396       8.6405      0.00000
    397       8.6441      0.00000
    398       8.6458      0.00000
    399       8.6485      0.00000
    400       8.6520      0.00000
    401       8.6534      0.00000
    402       8.6566      0.00000
    403       8.6683      0.00000
    404       8.6729      0.00000
    405       8.6778      0.00000
    406       8.6794      0.00000
    407       8.6864      0.00000
    408       8.7032      0.00000
    409       8.7059      0.00000
    410       8.7083      0.00000
    411       8.7317      0.00000
    412       8.7406      0.00000
    413       8.7454      0.00000
    414       8.7564      0.00000
    415       8.7660      0.00000
    416       8.7678      0.00000
    417       8.7699      0.00000
    418       8.7705      0.00000
    419       8.7728      0.00000
    420       8.7749      0.00000
    421       8.7765      0.00000
    422       8.7784      0.00000
    423       8.7816      0.00000
    424       8.7826      0.00000
    425       8.7845      0.00000
    426       8.7887      0.00000
    427       8.7887      0.00000
    428       8.7902      0.00000
    429       8.7937      0.00000
    430       8.7976      0.00000
    431       8.8018      0.00000
    432       8.8070      0.00000
    433       8.8183      0.00000
    434       8.8215      0.00000
    435       8.8224      0.00000
    436       8.8278      0.00000
    437       8.8373      0.00000
    438       8.8383      0.00000
    439       8.8522      0.00000
    440       8.8551      0.00000
    441       8.8631      0.00000
    442       8.8658      0.00000
    443       8.8723      0.00000
    444       8.8741      0.00000
    445       8.8752      0.00000
    446       8.8834      0.00000
    447       8.8871      0.00000
    448       8.8880      0.00000
    449       8.8976      0.00000
    450       8.9039      0.00000
    451       8.9048      0.00000
    452       8.9241      0.00000
    453       8.9345      0.00000
    454       8.9445      0.00000
    455       8.9474      0.00000
    456       8.9502      0.00000
    457       8.9506      0.00000
    458       8.9512      0.00000
    459       8.9637      0.00000
    460       8.9674      0.00000
    461       8.9744      0.00000
    462       8.9776      0.00000
    463       8.9792      0.00000
    464       8.9848      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.760 -16.336   0.005   0.006   0.011  -0.003  -0.004  -0.007
-16.336   8.080  -0.002  -0.003  -0.005   0.002   0.002   0.004
  0.005  -0.002  10.598   0.003  -0.002  -5.316  -0.003   0.003
  0.006  -0.003   0.003  10.598   0.001  -0.003  -5.316  -0.001
  0.011  -0.005  -0.002   0.001  10.597   0.003  -0.001  -5.316
 -0.003   0.002  -5.316  -0.003   0.003  14.042   0.002  -0.003
 -0.004   0.002  -0.003  -5.316  -0.001   0.002  14.042   0.001
 -0.007   0.004   0.003  -0.001  -5.316  -0.003   0.001  14.042
 -0.002   0.001   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.002  -0.001   0.002   0.001   0.000  -0.001  -0.001  -0.000
  0.000  -0.000  -0.001   0.002  -0.002   0.001  -0.001   0.001
  0.001  -0.000   0.000   0.003   0.002  -0.000  -0.002  -0.001
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.003   0.003   0.000   0.001
 -0.004   0.002  -0.003  -0.003  -0.000   0.002   0.001   0.000
 -0.000   0.000   0.002  -0.004   0.004  -0.001   0.003  -0.002
 -0.001   0.001  -0.000  -0.006  -0.003   0.000   0.003   0.002
  0.000  -0.000   0.003   0.000  -0.006  -0.002   0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.001   0.001  -0.015  -0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.001
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
  0.001  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.001   0.001  -0.015  -0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.001
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.760 -16.336   0.005   0.006   0.011  -0.003  -0.004  -0.007
-16.336   8.080  -0.002  -0.003  -0.005   0.002   0.002   0.004
  0.005  -0.002  10.598   0.003  -0.002  -5.316  -0.003   0.003
  0.006  -0.003   0.003  10.598   0.001  -0.003  -5.316  -0.001
  0.011  -0.005  -0.002   0.001  10.597   0.003  -0.001  -5.316
 -0.003   0.002  -5.316  -0.003   0.003  14.042   0.002  -0.003
 -0.004   0.002  -0.003  -5.316  -0.001   0.002  14.042   0.001
 -0.007   0.004   0.003  -0.001  -5.316  -0.003   0.001  14.042
 -0.002   0.001   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.002  -0.001   0.002   0.001   0.000  -0.001  -0.001  -0.000
  0.000  -0.000  -0.001   0.002  -0.002   0.001  -0.001   0.001
  0.001  -0.000   0.000   0.003   0.002  -0.000  -0.002  -0.001
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.003   0.003   0.000   0.001
 -0.004   0.002  -0.003  -0.003  -0.000   0.002   0.001   0.000
 -0.000   0.000   0.002  -0.004   0.004  -0.001   0.003  -0.002
 -0.001   0.001  -0.000  -0.006  -0.003   0.000   0.003   0.002
  0.000  -0.000   0.003   0.000  -0.006  -0.002   0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.001   0.001  -0.015  -0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.001
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
  0.001  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.001   0.001  -0.015  -0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.001
 -0.001   0.000   0.000  -0.000  -0.011   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.001   0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.945   0.003   0.004   0.011  -0.001  -0.002  -0.003  -0.018   0.027   0.001   0.011   0.001  -0.003   0.006   0.000
  0.000   0.003   2.060   0.001  -0.000  -0.082  -0.001   0.001   0.006   0.005   0.002  -0.000   0.003  -0.000   0.000   0.000
  0.001   0.004   0.001   2.060   0.000  -0.001  -0.082  -0.000   0.000   0.004  -0.003   0.006  -0.001  -0.000   0.000  -0.000
  0.001   0.011  -0.000   0.000   2.060   0.001  -0.000  -0.083   0.003  -0.000  -0.001   0.003   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.001   0.018   0.001  -0.000  -0.003  -0.003  -0.001   0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.002  -0.001  -0.082  -0.000   0.001   0.018   0.000  -0.000  -0.002   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.000  -0.003   0.001  -0.000  -0.083  -0.000   0.000   0.018  -0.002   0.000   0.000  -0.002  -0.000  -0.000   0.000  -0.000
  0.000  -0.018   0.006   0.000   0.003  -0.003  -0.000  -0.002   0.768   0.012   0.001   0.030  -0.001   0.150   0.003   0.000
  0.000   0.027   0.005   0.004  -0.000  -0.003  -0.002   0.000   0.012   0.766  -0.000  -0.017  -0.000   0.003   0.150   0.000
  0.000   0.001   0.002  -0.003  -0.001  -0.001   0.001   0.000   0.001  -0.000   0.265  -0.008  -0.001   0.000   0.000   0.047
 -0.000   0.011  -0.000   0.006   0.003   0.000  -0.003  -0.002   0.030  -0.017  -0.008   0.769   0.002   0.007  -0.003  -0.002
 -0.000   0.001   0.003  -0.001   0.001  -0.001   0.000  -0.000  -0.001  -0.000  -0.001   0.002   0.266  -0.000  -0.000  -0.000
 -0.000  -0.003  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.150   0.003   0.000   0.007  -0.000   0.031   0.001   0.000
  0.000   0.006   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.003   0.150   0.000  -0.003  -0.000   0.001   0.031   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.047  -0.002  -0.000   0.000   0.000   0.009
  0.000   0.002  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.007  -0.003  -0.002   0.151   0.001   0.002  -0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.047  -0.000  -0.000  -0.000
 -0.001   0.046   0.252   0.012  -0.013  -0.162  -0.010   0.007   0.036   0.031  -0.005   0.002   0.022   0.006   0.006  -0.001
 -0.000  -0.003   0.009  -0.012   0.021  -0.011   0.012  -0.026   0.098   0.098   0.013   0.070   0.009   0.020   0.020   0.003
 -0.003   0.031   0.189  -0.001   0.001  -0.125  -0.008   0.003   0.028  -0.009   0.023   0.009   0.004   0.005  -0.002   0.004
  0.002  -0.070  -0.009  -0.312  -0.011   0.014   0.203   0.010   0.010  -0.010   0.028  -0.043   0.006   0.003  -0.001   0.005
 -0.001   0.040   0.000  -0.010   0.189   0.003   0.003  -0.125   0.026   0.009   0.030  -0.009   0.002   0.005   0.002   0.005
  0.003  -0.007   0.008   0.007   0.001   0.000  -0.001  -0.002   0.008   0.032   0.002   0.001   0.032   0.001   0.007   0.000
 -0.000  -0.049   0.011  -0.003  -0.239  -0.006   0.004   0.160   0.010   0.010   0.008  -0.038   0.023   0.002   0.002   0.001
  0.001  -0.052  -0.319  -0.015   0.017   0.184   0.012  -0.008  -0.042  -0.035   0.006  -0.003  -0.025  -0.007  -0.006   0.001
  0.000   0.001  -0.012   0.017  -0.029   0.012  -0.014   0.029  -0.109  -0.109  -0.014  -0.078  -0.010  -0.022  -0.022  -0.003
  0.003  -0.035  -0.240  -0.000   0.001   0.142   0.009  -0.004  -0.033   0.010  -0.026  -0.010  -0.005  -0.006   0.002  -0.004
 -0.003   0.078   0.013   0.395   0.015  -0.015  -0.232  -0.011  -0.010   0.013  -0.033   0.050  -0.007  -0.003   0.001  -0.005
  0.001  -0.046   0.001   0.012  -0.240  -0.004  -0.004   0.143  -0.029  -0.010  -0.034   0.010  -0.002  -0.006  -0.002  -0.006
 -0.003   0.008  -0.008  -0.008  -0.002  -0.000   0.001   0.002  -0.009  -0.035  -0.002  -0.001  -0.035  -0.002  -0.007  -0.000
 -0.000   0.056  -0.015   0.004   0.305   0.007  -0.004  -0.183  -0.010  -0.010  -0.009   0.043  -0.026  -0.002  -0.002  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.783   9.611
    2        2.032   5.847   0.951   0.785   9.614
    3        2.032   5.847   0.950   0.784   9.613
    4        2.031   5.846   0.939   0.779   9.594
    5        2.030   5.843   0.926   0.772   9.571
    6        2.031   5.844   0.936   0.778   9.590
    7        2.031   5.846   0.939   0.779   9.594
    8        2.031   5.843   0.935   0.777   9.586
    9        2.042   5.840   1.029   0.815   9.727
   10        2.031   5.844   0.937   0.778   9.590
   11        2.031   5.844   0.936   0.778   9.588
   12        2.030   5.844   0.931   0.774   9.580
   13        2.031   5.846   0.939   0.779   9.595
   14        2.032   5.846   0.945   0.784   9.608
   15        2.032   5.847   0.947   0.786   9.611
   16        2.030   5.844   0.931   0.776   9.580
   17        2.072   5.813   0.756   1.169   9.811
   18        2.031   5.845   0.938   0.780   9.593
   19        2.032   5.847   0.948   0.783   9.610
   20        2.041   5.837   1.024   0.813   9.714
   21        2.073   5.817   0.748   1.175   9.813
   22        2.032   5.846   0.946   0.785   9.609
   23        2.032   5.846   0.947   0.783   9.608
   24        2.030   5.843   0.929   0.774   9.577
   25        2.032   5.847   0.947   0.785   9.611
   26        2.033   5.847   0.951   0.787   9.618
   27        2.031   5.845   0.941   0.781   9.599
   28        2.031   5.845   0.939   0.778   9.593
   29        2.033   5.847   0.952   0.787   9.618
   30        2.031   5.845   0.942   0.781   9.599
   31        2.033   5.847   0.953   0.790   9.623
   32        2.031   5.845   0.936   0.778   9.590
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.510   0.000   0.000   5.088
   36        1.578   3.516   0.000   0.000   5.094
   37        1.578   3.514   0.000   0.000   5.092
   38        1.578   3.507   0.000   0.000   5.085
   39        1.578   3.516   0.000   0.000   5.094
   40        1.577   3.506   0.000   0.000   5.083
   41        1.576   3.503   0.000   0.000   5.080
   42        1.578   3.514   0.000   0.000   5.092
   43        1.576   3.506   0.000   0.000   5.083
   44        1.578   3.514   0.000   0.000   5.091
   45        1.577   3.503   0.000   0.000   5.079
   46        1.578   3.510   0.000   0.000   5.088
   47        1.578   3.516   0.000   0.000   5.094
   48        1.577   3.508   0.000   0.000   5.085
   49        1.576   3.505   0.000   0.000   5.081
   50        1.576   3.501   0.000   0.000   5.077
   51        1.576   3.506   0.000   0.000   5.082
   52        1.576   3.505   0.000   0.000   5.081
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.508   0.000   0.000   5.086
   55        1.576   3.506   0.000   0.000   5.082
   56        1.577   3.507   0.000   0.000   5.084
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.513   0.000   0.000   5.091
   59        1.576   3.505   0.000   0.000   5.081
   60        1.578   3.515   0.000   0.000   5.093
   61        1.576   3.504   0.000   0.000   5.080
   62        1.576   3.505   0.000   0.000   5.081
   63        1.578   3.508   0.000   0.000   5.085
   64        1.579   3.522   0.000   0.000   5.101
   65        1.577   3.504   0.000   0.000   5.081
   66        1.577   3.503   0.000   0.000   5.080
   67        1.577   3.507   0.000   0.000   5.084
   68        1.574   3.496   0.000   0.000   5.070
   69        1.577   3.508   0.000   0.000   5.085
   70        1.577   3.507   0.000   0.000   5.084
   71        1.573   3.483   0.000   0.000   5.057
   72        1.574   3.495   0.000   0.000   5.070
   73        1.577   3.507   0.000   0.000   5.084
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.506   0.000   0.000   5.083
   76        1.578   3.509   0.000   0.000   5.087
   77        1.578   3.522   0.000   0.000   5.100
   78        1.577   3.506   0.000   0.000   5.082
   79        1.575   3.500   0.000   0.000   5.075
   80        1.575   3.512   0.000   0.000   5.087
   81        1.577   3.505   0.000   0.000   5.082
   82        1.579   3.521   0.000   0.000   5.100
   83        1.575   3.499   0.000   0.000   5.074
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.507   0.000   0.000   5.085
   86        1.577   3.502   0.000   0.000   5.079
   87        1.577   3.504   0.000   0.000   5.081
   88        1.577   3.505   0.000   0.000   5.082
   89        1.577   3.506   0.000   0.000   5.082
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.506   0.000   0.000   5.083
   92        1.577   3.505   0.000   0.000   5.082
   93        1.577   3.507   0.000   0.000   5.084
   94        1.578   3.509   0.000   0.000   5.086
   95        1.577   3.506   0.000   0.000   5.083
--------------------------------------------------
tot        164.447 407.948  29.916  25.837 628.147



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2        0.000  -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9       -0.000  -0.000  -0.000  -0.002  -0.002
   10        0.000  -0.000   0.000   0.001   0.001
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.003   0.003
   13        0.000  -0.000   0.000   0.001   0.001
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.009  -0.010
   16       -0.000   0.000  -0.000  -0.002  -0.002
   17        0.003   0.007  -0.021  -0.864  -0.875
   18       -0.000   0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.001  -0.003  -0.004
   21       -0.004  -0.007   0.018   0.873   0.881
   22       -0.000  -0.000   0.001   0.012   0.012
   23       -0.000   0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.003   0.004
   25       -0.000  -0.000   0.001   0.011   0.012
   26        0.000   0.000  -0.001  -0.010  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28       -0.000   0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.012
   32       -0.000  -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.003
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37       -0.000  -0.000   0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.003   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.003
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66        0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.004   0.000   0.000  -0.004
   73       -0.000  -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.011   0.000   0.000   0.011
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.004   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.001  -0.001  -0.004   0.012   0.007

    CHARGE:  cpu time      0.0755: real time      0.0755
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.6943: real time     54.7263
    FORNL :  cpu time      0.6463: real time      0.6464
    STRESS:  cpu time      1.9520: real time      1.9536
    FORCOR:  cpu time      0.2717: real time      0.2717
    FORHAR:  cpu time      0.0243: real time      0.0243
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18357.18204-18363.25010-18364.20242    -2.04546    27.16699    12.39944
  Hartree  3583.43481  3579.42202  3583.08961     1.00107    11.90372    13.57335
  E(xc)   -2770.18859 -2770.18529 -2770.22378    -0.00953     0.06991    -0.07553
  Local   -1460.00590 -1449.31515 -1452.78412     1.22491   -38.74317   -28.06208
  n-local   724.33665   724.28999   724.69931    -0.03845    -0.84948     1.31555
  augment  -572.86655  -573.17308  -572.79478    -0.05649    -0.30605     1.47391
  Kinetic 15512.04601 15511.46424 15511.28964     0.09483     1.32365    -0.29714
  Fock     -982.02710  -981.53158  -981.75469     0.10940    -0.39200    -2.12379
  -------------------------------------------------------------------------------------
  Total      37.71937    37.89315    37.49086     0.28028     0.17357    -1.79628
  in kB      48.90021    49.12550    48.60397     0.36337     0.22501    -2.32874
  external pressure =       48.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.335E+01 -.141E+02 -.146E+02   -.381E+01 0.140E+02 0.145E+02   0.334E+00 0.161E+00 0.209E+00   0.440E-04 0.103E-03 -.405E-04
   0.108E+02 -.579E+01 -.147E+02   -.109E+02 0.623E+01 0.146E+02   0.472E-01 -.226E+00 0.173E+00   0.434E-04 0.345E-04 -.307E-04
   0.132E+02 -.106E+02 -.149E+01   -.130E+02 0.105E+02 0.190E+01   -.114E+00 0.856E-01 -.362E+00   0.412E-04 0.951E-04 -.502E-05
   -.494E+01 -.638E+01 -.401E+01   0.505E+01 0.620E+01 0.415E+01   -.812E-01 0.108E+00 -.996E-01   -.252E-04 0.878E-04 -.267E-04
   -.415E+02 -.386E+02 -.421E+02   0.407E+02 0.384E+02 0.419E+02   0.620E+00 0.173E+00 0.109E+00   -.770E-04 0.290E-04 -.178E-04
   0.373E+02 0.479E+02 -.391E+02   -.371E+02 -.468E+02 0.390E+02   -.146E+00 -.900E+00 0.482E-01   0.781E-04 -.111E-03 -.122E-03
   0.327E+01 0.563E+01 -.530E+01   -.329E+01 -.591E+01 0.540E+01   0.108E-02 0.105E+00 -.419E-01   0.624E-04 -.436E-04 -.298E-04
   -.412E+02 -.497E+02 -.387E+02   0.404E+02 0.490E+02 0.380E+02   0.636E+00 0.615E+00 0.522E+00   -.433E-04 0.191E-03 0.548E-04
   0.122E+03 -.111E+03 -.112E+03   -.120E+03 0.110E+03 0.111E+03   -.122E+01 0.752E+00 0.104E+01   -.435E-04 -.694E-04 0.845E-04
   0.485E+02 0.413E+02 -.383E+02   -.481E+02 -.404E+02 0.378E+02   -.361E+00 -.747E+00 0.256E+00   0.163E-03 -.962E-04 -.246E-04
   0.397E+02 -.488E+02 0.392E+02   -.391E+02 0.479E+02 -.386E+02   -.520E+00 0.714E+00 -.497E+00   -.133E-04 0.186E-03 0.346E-04
   0.409E+02 -.378E+02 0.367E+02   -.406E+02 0.377E+02 -.362E+02   -.202E+00 0.196E-01 -.455E+00   0.351E-04 0.289E-04 0.431E-04
   0.569E+01 -.594E+01 0.309E+01   -.561E+01 0.580E+01 -.311E+01   -.642E-01 0.966E-01 0.687E-01   0.251E-04 0.935E-04 -.116E-04
   -.167E+02 -.243E+01 -.181E+02   0.168E+02 0.209E+01 0.182E+02   -.127E+00 0.285E+00 -.111E+00   -.341E-04 -.105E-03 0.474E-04
   0.298E+01 0.135E+02 -.158E+02   -.256E+01 -.139E+02 0.159E+02   -.293E+00 0.321E+00 -.183E+00   -.867E-04 0.748E-05 -.112E-03
   -.438E+02 -.319E+02 -.386E+02   0.436E+02 0.319E+02 0.379E+02   0.181E+00 -.663E-01 0.568E+00   0.534E-04 0.128E-03 0.676E-04
   -.121E+03 0.123E+03 -.110E+03   0.121E+03 -.124E+03 0.111E+03   0.329E+00 -.349E+00 0.169E+00   -.919E-03 -.818E-03 0.622E-04
   0.339E+02 0.383E+02 -.352E+02   -.338E+02 -.387E+02 0.348E+02   -.734E-01 0.338E+00 0.206E+00   0.137E-03 0.749E-04 -.615E-04
   -.134E+02 -.161E+02 0.166E+01   0.133E+02 0.158E+02 -.197E+01   0.347E-01 0.165E+00 0.236E+00   0.136E-04 0.128E-03 0.198E-04
   -.113E+03 -.113E+03 0.130E+03   0.112E+03 0.112E+03 -.128E+03   0.918E+00 0.868E+00 -.157E+01   0.530E-04 0.180E-03 -.157E-03
   0.104E+03 0.111E+03 0.107E+03   -.104E+03 -.111E+03 -.108E+03   0.728E-01 -.189E+00 0.607E-01   0.794E-04 -.551E-03 0.383E-03
   0.130E+02 0.160E+02 0.953E+00   -.134E+02 -.165E+02 -.125E+01   0.359E+00 0.328E+00 0.193E+00   0.112E-03 -.187E-04 0.383E-04
   -.504E+00 -.163E+02 0.867E+01   0.859E+00 0.160E+02 -.866E+01   -.304E+00 0.215E+00 0.806E-01   -.317E-04 0.135E-03 -.476E-04
   0.435E+02 -.368E+02 0.417E+02   -.427E+02 0.367E+02 -.413E+02   -.706E+00 0.918E-02 -.250E+00   -.130E-04 0.490E-04 -.684E-04
   0.159E+02 -.791E+00 0.143E+02   -.162E+02 0.625E+00 -.145E+02   0.295E+00 0.212E+00 0.296E+00   0.218E-04 -.102E-03 -.912E-05
   -.161E+02 0.191E+02 0.507E+01   0.164E+02 -.194E+02 -.460E+01   -.215E+00 0.145E+00 -.419E+00   -.883E-04 -.706E-04 0.136E-04
   -.397E+02 0.400E+02 0.361E+02   0.396E+02 -.391E+02 -.360E+02   0.828E-01 -.659E+00 -.109E+00   0.312E-04 -.154E-03 -.404E-04
   -.310E+02 0.353E+02 0.322E+02   0.309E+02 -.359E+02 -.322E+02   -.340E-01 0.531E+00 0.557E-01   -.138E-03 0.364E-04 0.127E-03
   -.149E+02 0.377E+01 0.145E+02   0.148E+02 -.308E+01 -.144E+02   0.133E+00 -.468E+00 -.142E+00   0.155E-04 0.432E-04 -.482E-04
   -.415E+02 0.404E+02 0.402E+02   0.411E+02 -.395E+02 -.399E+02   0.317E+00 -.677E+00 -.292E+00   -.412E-04 -.147E-03 -.491E-04
   -.437E+00 0.173E+02 0.142E+02   -.917E-02 -.177E+02 -.145E+02   0.287E+00 0.270E+00 0.315E+00   0.365E-04 -.217E-04 0.332E-04
   -.481E+01 0.467E+01 0.493E+01   0.483E+01 -.485E+01 -.489E+01   0.336E-01 0.535E-01 -.328E-01   -.316E-04 -.437E-04 -.694E-05
   -.482E+01 -.787E+00 -.313E+00   0.573E+01 0.882E+00 0.280E+00   -.722E+00 -.158E+00 0.383E-01   0.688E-04 -.783E-05 -.127E-05
   -.364E+02 0.351E+02 0.740E+01   0.371E+02 -.355E+02 -.794E+01   -.734E+00 0.423E+00 0.482E+00   -.147E-03 -.139E-03 0.292E-04
   -.304E+02 -.116E+02 0.289E+02   0.309E+02 0.127E+02 -.291E+02   -.389E+00 -.109E+01 0.795E-01   0.543E-05 -.395E-04 -.428E-04
   0.374E+02 0.422E+02 -.715E+01   -.383E+02 -.430E+02 0.752E+01   0.948E+00 0.598E+00 -.322E+00   0.129E-03 -.275E-04 -.199E-04
   0.390E+01 0.251E+01 -.406E+01   -.414E+01 -.293E+01 0.444E+01   0.164E+00 0.346E+00 -.217E+00   0.185E-04 0.248E-04 0.421E-05
   -.293E+02 -.311E+02 0.104E+02   0.294E+02 0.316E+02 -.112E+02   -.919E-01 -.528E+00 0.753E+00   0.142E-04 0.106E-03 0.312E-04
   0.353E+02 -.106E+02 0.392E+02   -.356E+02 0.111E+02 -.402E+02   0.290E+00 -.389E+00 0.795E+00   -.202E-04 -.109E-04 0.159E-04
   0.474E+01 0.306E+01 0.262E+01   -.512E+01 -.266E+01 -.224E+01   0.342E+00 -.316E+00 -.255E+00   0.198E-04 -.553E-04 0.107E-04
   -.404E+01 -.117E+01 0.830E+01   0.384E+01 0.130E+01 -.870E+01   0.150E+00 -.155E+00 0.392E+00   -.236E-04 0.356E-04 0.745E-05
   -.203E+01 -.870E+01 -.182E+01   0.239E+01 0.963E+01 0.186E+01   -.315E+00 -.862E+00 -.411E-01   0.122E-04 -.534E-05 -.794E-05
   -.277E+01 0.331E+01 -.346E+01   0.230E+01 -.281E+01 0.363E+01   0.401E+00 -.471E+00 -.269E+00   -.494E-04 -.559E-04 -.246E-04
   -.413E+02 -.775E+01 -.348E+02   0.421E+02 0.824E+01 0.351E+02   -.796E+00 -.454E+00 -.327E+00   -.614E-04 0.113E-04 0.101E-03
   0.337E+01 0.272E+01 0.224E+01   -.375E+01 -.379E+01 -.231E+01   0.344E+00 0.103E+01 -.882E-02   -.663E-05 0.109E-03 0.273E-04
   0.266E+02 -.232E+02 -.138E+02   -.266E+02 0.232E+02 0.150E+02   -.399E-01 -.617E-01 -.960E+00   -.150E-05 0.442E-04 0.181E-04
   -.519E+01 0.402E+02 0.380E+02   0.521E+01 -.409E+02 -.390E+02   -.354E-01 0.547E+00 0.673E+00   -.333E-04 -.741E-04 0.827E-04
   0.744E+01 0.619E+01 0.526E+01   -.757E+01 -.697E+01 -.501E+01   0.171E+00 0.710E+00 -.203E+00   0.244E-04 0.517E-04 0.229E-04
   -.553E+01 -.983E+01 0.549E+01   0.627E+01 0.101E+02 -.526E+01   -.636E+00 -.268E+00 -.977E-01   0.178E-04 0.461E-04 -.818E-06
   -.404E+01 0.935E-01 -.242E+01   0.448E+01 -.142E+00 0.268E+01   -.370E+00 0.611E-02 -.118E+00   -.768E-05 -.308E-04 -.530E-04
   0.717E+01 0.942E+01 0.248E+01   -.725E+01 -.948E+01 -.270E+01   0.540E-01 0.191E-01 0.221E+00   0.371E-04 -.456E-04 -.199E-04
   0.303E+01 -.251E+01 -.219E+01   -.343E+01 0.285E+01 0.247E+01   0.344E+00 -.300E+00 -.221E+00   0.421E-05 0.877E-05 -.668E-05
   -.786E+01 -.793E+01 0.319E+01   0.774E+01 0.810E+01 -.371E+01   0.105E+00 -.179E+00 0.491E+00   -.120E-04 0.472E-04 -.232E-04
   0.245E+02 -.144E+02 -.259E+02   -.244E+02 0.154E+02 0.258E+02   -.106E+00 -.850E+00 -.599E-02   0.532E-04 -.331E-04 -.233E-04
   -.457E+01 0.494E+01 -.592E+01   0.502E+01 -.461E+01 0.600E+01   -.374E+00 -.294E+00 -.107E+00   0.293E-04 -.611E-04 -.478E-05
   -.228E+01 0.388E+01 -.319E+01   0.151E+01 -.436E+01 0.287E+01   0.685E+00 0.443E+00 0.228E+00   -.527E-04 0.532E-04 -.102E-04
   -.127E+02 -.267E+02 0.280E+02   0.138E+02 0.269E+02 -.282E+02   -.955E+00 -.151E+00 0.237E+00   -.254E-04 0.809E-04 -.273E-04
   0.629E+01 0.241E+01 -.401E+00   -.696E+01 -.291E+01 0.334E+00   0.587E+00 0.438E+00 0.884E-01   0.278E-05 0.421E-04 -.296E-04
   0.881E+01 -.480E+01 -.198E+01   -.895E+01 0.458E+01 0.252E+01   0.127E+00 0.151E+00 -.499E+00   0.131E-04 0.394E-04 -.176E-04
   0.981E+01 0.423E+02 -.375E+02   -.104E+02 -.432E+02 0.381E+02   0.370E+00 0.828E+00 -.545E+00   0.585E-04 -.181E-04 -.135E-03
   0.117E+02 0.252E+01 -.974E+01   -.123E+02 -.263E+01 0.101E+02   0.542E+00 0.500E-01 -.289E+00   0.390E-04 0.313E-04 -.184E-04
   -.960E+00 -.693E+01 -.935E+01   0.711E+00 0.699E+01 0.968E+01   0.292E+00 -.107E+00 -.209E+00   0.115E-04 0.453E-04 0.234E-05
   0.124E+02 -.258E+02 -.262E+02   -.132E+02 0.258E+02 0.261E+02   0.634E+00 0.283E-01 0.112E+00   -.135E-04 0.503E-04 0.173E-04
   0.732E+00 0.497E+00 0.264E+00   0.101E+01 -.216E+01 -.186E+01   -.148E+01 0.137E+01 0.134E+01   0.199E-04 0.304E-04 -.301E-05
   0.638E+01 0.317E+00 -.141E+02   -.736E+01 -.419E+00 0.140E+02   0.778E+00 0.119E-01 0.506E-01   0.536E-04 0.634E-05 0.121E-04
   0.710E+00 -.175E+02 -.431E+01   -.102E+01 0.177E+02 0.479E+01   0.290E+00 -.176E+00 -.325E+00   0.268E-04 0.495E-04 0.128E-04
   -.141E+02 -.163E+02 -.175E+02   0.137E+02 0.163E+02 0.176E+02   0.292E+00 -.632E-01 -.809E-01   -.183E-04 0.649E-04 0.149E-04
   0.197E+02 -.172E+02 -.766E+02   -.209E+02 0.184E+02 0.768E+02   0.104E+01 -.109E+01 -.230E+00   -.592E-04 -.132E-03 -.335E-04
   0.125E+02 0.117E+02 -.148E+02   -.123E+02 -.110E+02 0.146E+02   -.105E+00 -.637E+00 0.165E+00   0.714E-04 -.275E-04 -.359E-04
   -.267E+01 0.287E+01 0.110E+01   0.301E+01 -.329E+01 -.124E+01   -.392E+00 0.439E+00 0.996E-01   -.127E-05 0.113E-04 -.799E-05
   0.386E+01 -.751E+02 -.451E+00   -.404E+01 0.746E+02 0.602E+00   0.108E+00 0.516E+00 -.868E-01   -.501E-04 0.146E-03 0.381E-04
   0.781E+02 -.246E+02 -.141E+02   -.781E+02 0.261E+02 0.150E+02   0.149E+00 -.127E+01 -.816E+00   0.378E-04 -.927E-04 0.592E-04
   0.201E+01 0.174E+02 0.262E+00   -.194E+01 -.175E+02 -.279E+00   -.188E+00 0.133E+00 0.415E-01   0.426E-04 -.691E-04 -.540E-05
   0.156E+02 -.162E+02 0.115E+02   -.154E+02 0.163E+02 -.110E+02   -.227E+00 -.615E-01 -.408E+00   -.746E-06 0.499E-04 0.202E-05
   0.480E+01 0.195E+01 0.198E+02   -.508E+01 -.219E+01 -.202E+02   0.209E+00 0.133E+00 0.311E+00   0.185E-04 -.138E-04 -.151E-05
   0.435E+00 0.721E+01 -.272E+01   -.579E+00 -.820E+01 0.313E+01   0.830E-01 0.824E+00 -.287E+00   0.792E-05 0.408E-04 -.134E-04
   -.126E+02 0.155E+02 -.920E+01   0.120E+02 -.149E+02 0.820E+01   0.404E+00 -.394E+00 0.658E+00   -.151E-03 -.112E-03 -.164E-04
   -.221E+01 -.498E+01 -.161E+02   0.257E+01 0.549E+01 0.162E+02   -.379E+00 -.362E+00 -.145E+00   0.155E-04 0.775E-04 -.192E-04
   -.755E+02 -.997E+01 0.154E+02   0.755E+02 0.107E+02 -.163E+02   0.105E+00 -.802E+00 0.831E+00   0.166E-03 0.255E-04 -.100E-04
   -.480E+01 0.839E+02 0.749E+01   0.496E+01 -.849E+02 -.818E+01   -.511E-01 0.101E+01 0.497E+00   0.318E-04 0.162E-03 0.521E-04
   0.128E+02 -.459E+01 0.126E+01   -.126E+02 0.504E+01 -.147E+01   -.152E+00 -.216E+00 0.254E+00   0.362E-04 0.600E-04 0.352E-06
   0.169E+01 0.309E+01 -.275E+01   -.361E+01 -.523E+01 0.484E+01   0.162E+01 0.179E+01 -.172E+01   0.815E-05 0.686E-04 -.239E-04
   -.179E+02 -.219E+02 0.698E+02   0.189E+02 0.235E+02 -.691E+02   -.703E+00 -.136E+01 -.543E+00   -.308E-04 -.447E-04 -.886E-04
   0.146E+02 0.164E+02 0.166E+02   -.141E+02 -.158E+02 -.162E+02   -.392E+00 -.489E+00 -.393E+00   0.552E-04 -.716E-04 0.714E-04
   -.170E+01 0.500E+01 -.406E-01   0.193E+01 -.551E+01 0.185E+00   -.257E+00 0.418E+00 -.449E-01   0.168E-04 0.228E-04 0.107E-04
   0.157E+01 -.191E+02 0.598E+00   -.166E+01 0.195E+02 -.658E+00   0.425E-01 -.301E+00 -.220E-01   -.887E-05 0.442E-04 -.310E-04
   0.202E+02 -.304E+01 -.153E+00   -.205E+02 0.322E+01 0.258E+00   0.254E+00 -.220E+00 -.112E+00   0.214E-04 -.137E-04 -.381E-04
   -.505E+00 0.495E+01 0.115E+01   0.532E+00 -.532E+01 -.130E+01   -.483E-01 0.360E+00 0.117E+00   0.584E-05 -.432E-04 -.145E-05
   -.217E+02 0.483E+00 -.197E+01   0.224E+02 -.637E+00 0.230E+01   -.572E+00 0.181E+00 -.319E+00   -.482E-04 0.552E-04 0.297E-04
   -.142E+02 0.154E+02 0.181E+02   0.142E+02 -.154E+02 -.184E+02   -.224E-02 0.474E-01 0.238E+00   -.388E-04 -.612E-04 0.704E-05
   -.265E+01 -.137E+01 0.164E+02   0.283E+01 0.139E+01 -.166E+02   -.991E-01 0.546E-01 0.124E+00   -.183E-04 0.616E-04 0.217E-04
   -.169E+02 0.250E+01 -.203E+01   0.169E+02 -.290E+01 0.188E+01   0.883E-01 0.319E+00 0.869E-01   -.268E-04 -.225E-04 -.117E-04
   -.108E+01 0.160E+02 0.345E+01   0.121E+01 -.157E+02 -.403E+01   -.127E+00 -.290E+00 0.415E+00   0.476E-05 -.555E-04 -.481E-04
   -.481E+01 -.110E+00 0.961E+00   0.557E+01 -.248E-01 -.108E+01   -.657E+00 0.174E+00 0.115E+00   0.260E-04 0.214E-04 -.585E-05
   -.381E+01 0.447E+01 -.896E+00   0.410E+01 -.505E+01 0.953E+00   -.300E+00 0.499E+00 -.779E-01   -.331E-04 0.305E-04 -.266E-04
 -----------------------------------------------------------------------------------------------
   -.627E+00 -.418E+01 0.598E+00   0.435E-12 -.263E-12 0.744E-13   0.537E+00 0.182E+01 -.327E+00   -.255E-03 -.227E-03 -.856E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38346      0.00575     -0.04805        -0.028930      0.045433      0.122358
      8.07616      2.71716     -0.05583        -0.029147      0.156602      0.156137
      8.08378      0.01143      2.64725        -0.022247     -0.053139     -0.068735
      0.02495      0.03774     10.70914         0.009204     -0.042310      0.009360
      2.69499      2.70966     -0.00342        -0.013748      0.043348      0.016757
      5.38007      5.40833      0.00972         0.084896     -0.007699      0.022943
      8.06950      8.08307     10.71620        -0.019536     -0.147130      0.038293
      2.68665      0.03492      2.66933         0.043280      0.082844      0.009070
      5.47821      2.61595      2.56264        -0.038945      0.116183     -0.020175
      8.04885      5.41588      2.67714        -0.022756     -0.078146     -0.159092
      5.37726      0.03194      5.34539        -0.075902      0.059474     -0.022635
      8.03350      2.72199      5.33644         0.025627     -0.037531     -0.048440
      8.05850      0.03610      7.99701        -0.007617     -0.007058      0.064534
      0.00540      5.40153      0.00929         0.003346      0.033605     -0.010730
      2.70660      8.08611      0.02231         0.037022     -0.064368     -0.085633
      0.00512      2.72475      2.65796         0.037178     -0.014994      0.009511
      2.62844      5.44954      2.65001         0.144539      0.045991      0.019154
      5.37129      8.07070      2.68460         0.071815     -0.000955     -0.108173
     -0.00811      0.02702      5.33070         0.028667     -0.076124      0.001690
      2.59075      2.64867      5.45751        -0.091690     -0.052859     -0.102669
      5.40995      5.46584      5.43010         0.113554      0.070667      0.035123
      8.05214      8.08364      5.34475         0.104048     -0.012373     -0.044536
      2.69862      0.02122      8.04364        -0.039184     -0.089936      0.111886
      5.37902      2.72092      8.01713        -0.111657     -0.065369      0.099323
      8.05339      5.39942      8.03953         0.111334      0.114140      0.179075
      0.01515      8.08804      2.69866        -0.019259     -0.104896     -0.073332
      0.00177      5.41393      5.38065         0.009008      0.019712      0.006708
      2.69455      8.06630      5.38465        -0.155951      0.126116      0.026415
     -0.01897      2.73361      8.04948         0.111813      0.086987     -0.014588
      2.67395      5.42024      8.08239        -0.023790     -0.023437     -0.091941
      5.37518      8.09012      8.05359        -0.071653     -0.101313      0.087987
      0.00812      8.09459      8.04804         0.072516     -0.115877     -0.006137
      9.34300      4.07126      4.02238         0.081296     -0.080047      0.014776
      1.29432      6.77735      4.09899        -0.093121      0.096459      0.020125
      1.30823      4.06802      6.77281        -0.010647     -0.107717     -0.124798
      6.76092      6.78038      3.98487         0.133884     -0.052792     -0.006818
      9.39714      9.43456      3.98608        -0.055397     -0.010290      0.126923
      1.33849      1.34259      4.01047        -0.026057     -0.037422      0.083539
      6.76035      4.01463      6.75790        -0.019609      0.042135     -0.047830
      9.40715      6.74329      6.68789         0.015491      0.045696      0.081642
      1.34867      9.43932      6.70285        -0.034696     -0.041810      0.050406
      9.38910      4.06568      9.38528         0.002681     -0.060366     -0.005581
      1.35812      6.75547      9.42587        -0.018708     -0.037130     -0.135567
      1.32127      4.01217      1.30474        -0.074116     -0.031885     -0.054509
      4.02632      9.48594      4.03045         0.019511      0.101177     -0.076400
      6.74823      1.32061      3.95413        -0.025696     -0.071159      0.093147
      3.99539      6.79100      6.82923        -0.021338     -0.060854     -0.169267
      6.70367      9.44813      6.67317         0.064200      0.047565      0.019401
      9.36636      1.38265      6.63883         0.017088      0.004917      0.121920
      4.02303      4.05573      9.35404         0.027863     -0.034153      0.134170
      6.72287      6.74267      9.40044        -0.018395     -0.034562      0.035466
      9.40385      9.43612      9.35608        -0.002043      0.006772      0.027491
      1.36404      1.39026      9.37378         0.004352     -0.039572      0.046765
      6.77281      4.02641      1.30462         0.017363      0.086187     -0.055067
      9.37831      6.74269      1.34569         0.020519     -0.005853     -0.052428
      1.37086      9.44487      1.35575         0.022404      0.036994     -0.067399
      4.00213      1.33878      6.71225         0.063871     -0.018556      0.015096
      4.03823      9.42231      9.38189         0.014331      0.024682      0.039448
      6.72712      1.38351      9.32506        -0.005804     -0.046795     -0.031126
      4.08629      6.77657      1.32054        -0.103651      0.038193     -0.055274
      6.73849      9.41536      1.31234        -0.031197     -0.044510      0.016170
      9.40732      1.38527      1.27920         0.094986     -0.053937      0.089065
      4.05936      1.32180      1.30579        -0.072153     -0.019256     -0.010184
      6.74320      1.35110      1.27137         0.042292     -0.094718     -0.048494
      9.42082      4.07235      1.34747        -0.085323     -0.083673     -0.050149
      9.40206      1.38381      3.95957         0.026971      0.006529      0.112717
      1.36590      1.37153      1.32581         0.009056     -0.018643      0.051197
      4.09363      4.00728      1.44294        -0.036333     -0.046970     -0.066299
      6.71264      6.72380      1.33285         0.072045     -0.021027      0.032981
      9.43457      9.41905      1.31152        -0.109402      0.095834     -0.031995
      4.03767      1.59997      4.01244        -0.051125      0.079169      0.048724
      6.53950      3.99019      3.98089         0.150371      0.061635     -0.031970
      9.40904      6.74158      4.01506        -0.144293     -0.018550      0.036036
      6.68814      1.37796      6.63892        -0.027141     -0.017121      0.068726
      9.39457      4.06597      6.70290        -0.035217     -0.075212     -0.070314
      9.41118      1.37924      9.32776        -0.044490     -0.040533      0.081265
      1.33489      6.76681      1.35856        -0.208225      0.143869     -0.258996
      4.05083      9.41262      1.34732        -0.067475      0.107261     -0.031816
      1.39481      4.02322      4.08300         0.100038     -0.154558      0.054007
      4.00607      6.73064      4.06972         0.114840      0.198150     -0.110841
      6.70565      9.40004      4.00078         0.036522      0.213126      0.078847
      1.31807      1.37653      6.69428        -0.063392     -0.073505      0.112325
      3.95457      4.01000      6.55582         0.123244      0.005233      0.128813
      6.75101      6.78482      6.74456         0.038957      0.033546     -0.043042
      9.40084      9.43161      6.66896        -0.053644     -0.019769      0.089482
      4.05167      1.37119      9.38305        -0.040435      0.022955     -0.081326
      6.70213      4.06431      9.38547        -0.028437     -0.062763     -0.020362
      9.41120      6.74586      9.38231        -0.024482      0.046363     -0.007007
      1.34837      9.41765      4.02505         0.044752      0.076254     -0.034345
      1.34728      6.74429      6.75574        -0.060021     -0.012177     -0.115353
      4.03305      9.41908      6.70029         0.080321      0.104964     -0.020728
      1.33335      4.06726      9.41203         0.091453     -0.026535     -0.044796
      4.03975      6.73783      9.44319        -0.014570     -0.051160     -0.101153
      6.72860      9.42375      9.35891         0.002089      0.075877      0.019224
      1.36223      9.43402      9.39498        -0.061994     -0.001555     -0.028167
 -----------------------------------------------------------------------------------
    total drift:                               -0.058423     -0.291429      0.101759


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.11476558 eV

  energy  without entropy=    -1021.11476558  energy(sigma->0) =    -1021.11476558

 d Force = 0.1070248E+00[ 0.606E-01, 0.153E+00]  d Energy = 0.1069703E+00 0.546E-04
 d Force =-0.4200001E+01[-0.518E+01,-0.322E+01]  d Ewald  =-0.4200597E+01 0.597E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9772: real time      3.9788


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.106970  1 .order   -0.107025   -0.153423   -0.060627
  (g-gl).g = 0.166E+00      g.g   = 0.210E+00  gl.gl    = 0.363E+00
 g(Force)  = 0.210E+00   g(Stress)= 0.000E+00 ortho     = 0.712E-02
 gamma     =   0.45749
 trial     =   0.71870
 opt step  =   1.18824  (harmonic =   1.18824) maximal distance =0.02980536
 next E    = -1021.134625   (d E  =  -0.12683)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0271: real time      0.0858
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64517.44 KBytes
  max/ min on nodes  :       4809.56       3678.62

    ORTHCH:  cpu time      0.2114: real time      0.2125
     LOOP+:  cpu time   1003.2069: real time   1004.2663


--------------------------------------- Ionic step       35  -------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2685: real time      0.2685
    SETDIJ:  cpu time      3.7301: real time      3.7319
     EDDAV:  cpu time     25.8661: real time     25.8833
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.9446: real time     29.9637

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2968606E+00  (-0.1902159E+01)
 number of electron     761.9999993 magnetization      -0.0000000
 augmentation part      -16.2759567 magnetization       0.0100407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10749.65879723
  -exchange      EXHF   =      2069.50725705
  -V(xc)+E(xc)   XCENC  =      1528.29300579
  PAW double counting   =     61021.05354360   -60413.07266420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.61655318
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.81790394 eV

  energy without entropy =    -1020.81790394  energy(sigma->0) =    -1020.81790394
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2967
    SETDIJ:  cpu time      3.7040: real time      3.7058
     EDDAV:  cpu time     27.3397: real time     27.3569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0786: real time      0.0786
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4065: real time     31.4403

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.2962693E+00  (-0.1319021E+00)
 number of electron     761.9999992 magnetization      -0.0000000
 augmentation part      -16.2633223 magnetization       0.0101963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10749.02250911
  -exchange      EXHF   =      2069.48035720
  -V(xc)+E(xc)   XCENC  =      1528.26647614
  PAW double counting   =     61024.28735136   -60416.28770848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.51444462
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.11417328 eV

  energy without entropy =    -1021.11417328  energy(sigma->0) =    -1021.11417328
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2958
    SETDIJ:  cpu time      3.7040: real time      3.7058
     EDDAV:  cpu time     27.8418: real time     27.8625
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.9076: real time     31.9442

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.2051224E-01  (-0.1196712E-01)
 number of electron     761.9999992 magnetization      -0.0000000
 augmentation part      -16.2636438 magnetization       0.0112881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10749.51900669
  -exchange      EXHF   =      2069.59427698
  -V(xc)+E(xc)   XCENC  =      1528.28640420
  PAW double counting   =     61023.05332626   -60415.06544186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.16054863
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13468553 eV

  energy without entropy =    -1021.13468553  energy(sigma->0) =    -1021.13468553
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2823: real time      0.2961
    SETDIJ:  cpu time      3.7045: real time      3.7063
     EDDAV:  cpu time     28.0354: real time     28.0551
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0763
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1007: real time     32.1361

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) : 0.1213343E-02  (-0.2707959E-02)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2621468 magnetization       0.0120033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10749.88555469
  -exchange      EXHF   =      2069.63482180
  -V(xc)+E(xc)   XCENC  =      1528.30573498
  PAW double counting   =     61021.83287908   -60413.85750051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.84015706
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13347219 eV

  energy without entropy =    -1021.13347219  energy(sigma->0) =    -1021.13347219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2963
    SETDIJ:  cpu time      3.7039: real time      3.7056
     EDDAV:  cpu time     27.9703: real time     27.9899
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0344: real time     32.0706

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.3029324E-03  (-0.1111975E-02)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2598821 magnetization       0.0118902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10749.96904596
  -exchange      EXHF   =      2069.61525652
  -V(xc)+E(xc)   XCENC  =      1528.30725163
  PAW double counting   =     61021.13005171   -60413.17165538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.72193786
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13377512 eV

  energy without entropy =    -1021.13377512  energy(sigma->0) =    -1021.13377512
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.6956: real time      3.6977
     EDDAV:  cpu time     28.2049: real time     28.2249
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0007: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time     32.2760: real time     32.2988

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.3625534E-04  (-0.4063422E-03)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2594042 magnetization       0.0116289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.01674887
  -exchange      EXHF   =      2069.61140130
  -V(xc)+E(xc)   XCENC  =      1528.30644831
  PAW double counting   =     61020.68527754   -60412.74279324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.65370063
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13381137 eV

  energy without entropy =    -1021.13381137  energy(sigma->0) =    -1021.13381137
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2948
    SETDIJ:  cpu time      3.6990: real time      3.7005
     EDDAV:  cpu time     28.4723: real time     28.4937
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.5308: real time     32.5691

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.1079184E-03  (-0.1603500E-03)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2595695 magnetization       0.0114606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.07325717
  -exchange      EXHF   =      2069.61759880
  -V(xc)+E(xc)   XCENC  =      1528.30807469
  PAW double counting   =     61020.39509391   -60412.46142206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.59631169
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13391929 eV

  energy without entropy =    -1021.13391929  energy(sigma->0) =    -1021.13391929
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2852: real time      0.2950
    SETDIJ:  cpu time      3.7071: real time      3.7089
     EDDAV:  cpu time     28.2159: real time     28.2352
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2877: real time     32.3186

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.3395553E-04  (-0.6019440E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2598456 magnetization       0.0114557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.08825190
  -exchange      EXHF   =      2069.61217445
  -V(xc)+E(xc)   XCENC  =      1528.30793101
  PAW double counting   =     61020.24061231   -60412.31097435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.57174898
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13395325 eV

  energy without entropy =    -1021.13395325  energy(sigma->0) =    -1021.13395325
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2942
    SETDIJ:  cpu time      3.6992: real time      3.7005
     EDDAV:  cpu time     28.2180: real time     28.2372
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2752: real time     32.3117

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.2069412E-04  (-0.2737777E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2595936 magnetization       0.0115688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.09656032
  -exchange      EXHF   =      2069.61348784
  -V(xc)+E(xc)   XCENC  =      1528.30873413
  PAW double counting   =     61020.12816850   -60412.20029026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.56381804
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13397394 eV

  energy without entropy =    -1021.13397394  energy(sigma->0) =    -1021.13397394
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2984: real time      0.3150
    SETDIJ:  cpu time      3.6982: real time      3.7001
     EDDAV:  cpu time     28.2763: real time     28.2936
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.3518: real time     32.3876

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.8873933E-05  (-0.1175447E-04)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2594773 magnetization       0.0116398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.09245357
  -exchange      EXHF   =      2069.61044646
  -V(xc)+E(xc)   XCENC  =      1528.30850700
  PAW double counting   =     61020.06909883   -60412.14287113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.56301463
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13398282 eV

  energy without entropy =    -1021.13398282  energy(sigma->0) =    -1021.13398282
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.7044: real time      3.7061
     EDDAV:  cpu time     27.3233: real time     27.3424
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4021: real time     31.4239

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) :-0.5192711E-05  (-0.5555638E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2592515 magnetization       0.0116972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.09630849
  -exchange      EXHF   =      2069.61292881
  -V(xc)+E(xc)   XCENC  =      1528.30898803
  PAW double counting   =     61020.04207362   -60412.11727016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.56070404
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13398801 eV

  energy without entropy =    -1021.13398801  energy(sigma->0) =    -1021.13398801
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2938
    SETDIJ:  cpu time      3.6969: real time      3.6988
     EDDAV:  cpu time     26.6742: real time     26.6924
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.7311: real time     30.7646

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.3244639E-05  (-0.2992046E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2591041 magnetization       0.0117136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.09736313
  -exchange      EXHF   =      2069.61211994
  -V(xc)+E(xc)   XCENC  =      1528.30901319
  PAW double counting   =     61020.02535857   -60412.10188615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.55753788
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13399125 eV

  energy without entropy =    -1021.13399125  energy(sigma->0) =    -1021.13399125
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  13)  ---------------------------------------


    POTLOK:  cpu time      0.3247: real time      0.3347
    SETDIJ:  cpu time      3.7079: real time      3.7096
     EDDAV:  cpu time     26.6092: real time     26.6318
       DOS:  cpu time      0.0087: real time      0.0092
    CHARGE:  cpu time      0.0808: real time      0.0812
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time     30.7342: real time     30.7694

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.2396576E-05  (-0.1907366E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2590397 magnetization       0.0117372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.09823533
  -exchange      EXHF   =      2069.61208178
  -V(xc)+E(xc)   XCENC  =      1528.30905210
  PAW double counting   =     61020.02941430   -60412.10708841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.55552231
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13399365 eV

  energy without entropy =    -1021.13399365  energy(sigma->0) =    -1021.13399365
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2832: real time      0.2937
    SETDIJ:  cpu time      3.7061: real time      3.7080
     EDDAV:  cpu time     25.4066: real time     25.4226
       DOS:  cpu time      0.0014: real time      0.0017
    CHARGE:  cpu time      0.0777: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.4745: real time     29.5036

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1930608E-05  (-0.1245092E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2589591 magnetization       0.0117598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10029067
  -exchange      EXHF   =      2069.61238544
  -V(xc)+E(xc)   XCENC  =      1528.30916281
  PAW double counting   =     61020.03294027   -60412.11134639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.55315125
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13399558 eV

  energy without entropy =    -1021.13399558  energy(sigma->0) =    -1021.13399558
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2950
    SETDIJ:  cpu time      3.7061: real time      3.7080
     EDDAV:  cpu time     25.3343: real time     25.3519
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.4015: real time     29.4346

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.1808110E-05  (-0.1075140E-05)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2589080 magnetization       0.0117772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10222701
  -exchange      EXHF   =      2069.61237644
  -V(xc)+E(xc)   XCENC  =      1528.30926017
  PAW double counting   =     61020.03736944   -60412.11638193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.55069871
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13399739 eV

  energy without entropy =    -1021.13399739  energy(sigma->0) =    -1021.13399739
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2956
    SETDIJ:  cpu time      3.7079: real time      3.7097
     EDDAV:  cpu time     25.2402: real time     25.2577
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3069: real time     29.3414

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1728669E-05  (-0.9753734E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2588672 magnetization       0.0117920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10382798
  -exchange      EXHF   =      2069.61242550
  -V(xc)+E(xc)   XCENC  =      1528.30934094
  PAW double counting   =     61020.04362117   -60412.12308300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54877995
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13399912 eV

  energy without entropy =    -1021.13399912  energy(sigma->0) =    -1021.13399912
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2956
    SETDIJ:  cpu time      3.6982: real time      3.6994
     EDDAV:  cpu time     25.2329: real time     25.2501
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.2894: real time     29.3249

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1653737E-05  (-0.9049313E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2588401 magnetization       0.0118047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10508038
  -exchange      EXHF   =      2069.61245073
  -V(xc)+E(xc)   XCENC  =      1528.30940800
  PAW double counting   =     61020.04906306   -60412.12888279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54726361
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13400077 eV

  energy without entropy =    -1021.13400077  energy(sigma->0) =    -1021.13400077
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2959
    SETDIJ:  cpu time      3.7023: real time      3.7041
     EDDAV:  cpu time     25.2338: real time     25.2507
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.3118: real time     29.3306

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1586563E-05  (-0.8557610E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2588313 magnetization       0.0118148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10596216
  -exchange      EXHF   =      2069.61245806
  -V(xc)+E(xc)   XCENC  =      1528.30944951
  PAW double counting   =     61020.05315002   -60412.13323848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54616353
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13400236 eV

  energy without entropy =    -1021.13400236  energy(sigma->0) =    -1021.13400236
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2950
    SETDIJ:  cpu time      3.7030: real time      3.7049
     EDDAV:  cpu time     25.3012: real time     25.3190
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.3630: real time     29.3989

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1515049E-05  (-0.8036705E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2588208 magnetization       0.0118220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10654951
  -exchange      EXHF   =      2069.61247344
  -V(xc)+E(xc)   XCENC  =      1528.30947795
  PAW double counting   =     61020.05589239   -60412.13616381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54543856
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13400387 eV

  energy without entropy =    -1021.13400387  energy(sigma->0) =    -1021.13400387
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2973
    SETDIJ:  cpu time      3.7073: real time      3.7088
     EDDAV:  cpu time     25.2761: real time     25.2948
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.3419: real time     29.3805

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1446774E-05  (-0.7608722E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2588160 magnetization       0.0118286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10695394
  -exchange      EXHF   =      2069.61247454
  -V(xc)+E(xc)   XCENC  =      1528.30949213
  PAW double counting   =     61020.05725456   -60412.13765857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54491827
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13400532 eV

  energy without entropy =    -1021.13400532  energy(sigma->0) =    -1021.13400532
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2974
    SETDIJ:  cpu time      3.6994: real time      3.7012
     EDDAV:  cpu time     25.1067: real time     25.1226
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0918: real time      0.0918
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1820: real time     29.2151

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1385994E-05  (-0.7271939E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2588039 magnetization       0.0118397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10722487
  -exchange      EXHF   =      2069.61248377
  -V(xc)+E(xc)   XCENC  =      1528.30950237
  PAW double counting   =     61020.05825539   -60412.13875045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54457713
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13400671 eV

  energy without entropy =    -1021.13400671  energy(sigma->0) =    -1021.13400671
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2959
    SETDIJ:  cpu time      3.7159: real time      3.7177
     EDDAV:  cpu time     25.0663: real time     25.0821
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1435: real time     29.1755

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1323709E-05  (-0.6903753E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2588010 magnetization       0.0118445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10739404
  -exchange      EXHF   =      2069.61247708
  -V(xc)+E(xc)   XCENC  =      1528.30950712
  PAW double counting   =     61020.05886434   -60412.13943554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54433121
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13400803 eV

  energy without entropy =    -1021.13400803  energy(sigma->0) =    -1021.13400803
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  23)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2955
    SETDIJ:  cpu time      3.7047: real time      3.7067
     EDDAV:  cpu time     25.1101: real time     25.1286
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.1890: real time     29.2096

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1265953E-05  (-0.6585465E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2587954 magnetization       0.0118487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10751555
  -exchange      EXHF   =      2069.61248620
  -V(xc)+E(xc)   XCENC  =      1528.30951428
  PAW double counting   =     61020.05929175   -60412.13991751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54417269
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13400930 eV

  energy without entropy =    -1021.13400930  energy(sigma->0) =    -1021.13400930
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2968
    SETDIJ:  cpu time      3.6939: real time      3.6953
     EDDAV:  cpu time     25.0621: real time     25.0793
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.1172: real time     29.1509

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1211387E-05  (-0.6313597E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2587883 magnetization       0.0118476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10761823
  -exchange      EXHF   =      2069.61248776
  -V(xc)+E(xc)   XCENC  =      1528.30951791
  PAW double counting   =     61020.05923478   -60412.13990477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54403219
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13401051 eV

  energy without entropy =    -1021.13401051  energy(sigma->0) =    -1021.13401051
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  25)  ---------------------------------------


    POTLOK:  cpu time      0.2936: real time      0.2936
    SETDIJ:  cpu time      3.7037: real time      3.7057
     EDDAV:  cpu time     25.1049: real time     25.1226
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1819: real time     29.2017

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1162071E-05  (-0.6056282E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2587781 magnetization       0.0118570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10769103
  -exchange      EXHF   =      2069.61249436
  -V(xc)+E(xc)   XCENC  =      1528.30952445
  PAW double counting   =     61020.05963057   -60412.14034284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54393140
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13401167 eV

  energy without entropy =    -1021.13401167  energy(sigma->0) =    -1021.13401167
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2953
    SETDIJ:  cpu time      3.6948: real time      3.6966
     EDDAV:  cpu time     25.0115: real time     25.0297
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.0644: real time     29.1011

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.1106922E-05  (-0.5740665E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2587745 magnetization       0.0118589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10774809
  -exchange      EXHF   =      2069.61249313
  -V(xc)+E(xc)   XCENC  =      1528.30952654
  PAW double counting   =     61020.06012064   -60412.14087617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54383305
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13401278 eV

  energy without entropy =    -1021.13401278  energy(sigma->0) =    -1021.13401278
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2957
    SETDIJ:  cpu time      3.7122: real time      3.7140
     EDDAV:  cpu time     25.0765: real time     25.0920
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.1477: real time     29.1819

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1060363E-05  (-0.5490314E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2587718 magnetization       0.0118612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10780618
  -exchange      EXHF   =      2069.61249920
  -V(xc)+E(xc)   XCENC  =      1528.30953190
  PAW double counting   =     61020.06042804   -60412.14122155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54374947
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13401384 eV

  energy without entropy =    -1021.13401384  energy(sigma->0) =    -1021.13401384
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2939
    SETDIJ:  cpu time      3.6986: real time      3.7003
     EDDAV:  cpu time     25.3077: real time     25.3238
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.3658: real time     29.3967

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1011360E-05  (-0.5230445E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2587696 magnetization       0.0118627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10786622
  -exchange      EXHF   =      2069.61250381
  -V(xc)+E(xc)   XCENC  =      1528.30953366
  PAW double counting   =     61020.06050063   -60412.14132185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54366909
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13401485 eV

  energy without entropy =    -1021.13401485  energy(sigma->0) =    -1021.13401485
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2942: real time      0.2948
    SETDIJ:  cpu time      3.7111: real time      3.7126
     EDDAV:  cpu time     25.0883: real time     25.1070
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.0948: real time     29.1156

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.9688679E-06  (-0.5015563E-06)
 number of electron     761.9999991 magnetization      -0.0000000
 augmentation part      -16.2587696 magnetization       0.0118627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55080.43665378
  -Hartree energ DENC   =    -10750.10792583
  -exchange      EXHF   =      2069.61250989
  -V(xc)+E(xc)   XCENC  =      1528.30953675
  PAW double counting   =     61020.06052781   -60412.14137203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.54359663
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.13401582 eV

  energy without entropy =    -1021.13401582  energy(sigma->0) =    -1021.13401582
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6857       2 -73.6536       3 -73.6793       4 -73.7402       5 -73.7896
       6 -73.6226       7 -73.6791       8 -73.7658       9 -73.4635      10 -73.6284
      11 -73.7089      12 -73.7388      13 -73.7155      14 -73.5972      15 -73.5598
      16 -73.7606      17 -69.8716      18 -73.6366      19 -73.7117      20 -73.5255
      21 -69.7980      22 -73.5898      23 -73.7048      24 -73.7339      25 -73.6034
      26 -73.5484      27 -73.6052      28 -73.6352      29 -73.6823      30 -73.6259
      31 -73.5543      32 -73.6916      33 -61.2820      34 -61.0818      35 -61.2791
      36 -61.1638      37 -61.3777      38 -61.3725      39 -61.2027      40 -61.1944
      41 -61.2703      42 -61.3978      43 -61.2016      44 -61.1833      45 -61.3236
      46 -61.2991      47 -61.1446      48 -61.2418      49 -61.2791      50 -61.2826
      51 -61.1686      52 -61.3090      53 -61.3047      54 -61.2460      55 -61.1696
      56 -61.2311      57 -61.3218      58 -61.3582      59 -61.2489      60 -61.0894
      61 -61.2607      62 -61.3038      63 -61.3490      64 -61.4450      65 -61.2010
      66 -61.2979      67 -61.3788      68 -61.1560      69 -61.2077      70 -61.3055
      71 -61.2418      72 -61.1206      73 -61.1381      74 -61.2955      75 -61.2373
      76 -61.3827      77 -61.2345      78 -61.2258      79 -61.1590      80 -60.9864
      81 -61.2325      82 -61.5175      83 -61.1511      84 -61.2411      85 -61.3312
      86 -61.2769      87 -61.1969      88 -61.2551      89 -61.2251      90 -61.2410
      91 -61.2340      92 -61.2337      93 -61.1204      94 -61.3333      95 -61.3035



 E-fermi :   7.9772     XC(G=0):  -9.3670     alpha+bet :-16.8580

 Fermi energy:         7.9771819716

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5430      1.00000
      2     -30.4154      1.00000
      3     -30.4030      1.00000
      4     -30.3939      1.00000
      5     -30.3858      1.00000
      6     -30.3817      1.00000
      7     -30.3529      1.00000
      8     -30.3430      1.00000
      9     -30.3377      1.00000
     10     -30.3335      1.00000
     11     -30.3275      1.00000
     12     -30.3160      1.00000
     13     -30.3099      1.00000
     14     -30.2871      1.00000
     15     -30.2820      1.00000
     16     -30.2716      1.00000
     17     -30.2606      1.00000
     18     -30.2539      1.00000
     19     -30.2488      1.00000
     20     -30.2473      1.00000
     21     -30.2449      1.00000
     22     -30.2380      1.00000
     23     -30.2131      1.00000
     24     -30.1989      1.00000
     25     -30.1912      1.00000
     26     -30.1844      1.00000
     27     -30.1698      1.00000
     28     -30.1621      1.00000
     29     -30.1556      1.00000
     30     -30.1384      1.00000
     31     -28.3275      1.00000
     32     -27.9343      1.00000
     33     -16.1045      1.00000
     34     -16.0468      1.00000
     35     -16.0444      1.00000
     36     -15.7764      1.00000
     37     -15.7045      1.00000
     38     -15.6883      1.00000
     39     -15.6842      1.00000
     40     -15.4295      1.00000
     41     -15.3128      1.00000
     42     -15.3029      1.00000
     43     -15.2764      1.00000
     44     -15.2734      1.00000
     45     -15.2617      1.00000
     46     -15.2458      1.00000
     47     -15.2349      1.00000
     48     -15.2276      1.00000
     49     -15.2084      1.00000
     50     -15.1860      1.00000
     51     -15.1783      1.00000
     52     -15.1687      1.00000
     53     -15.1645      1.00000
     54     -15.1558      1.00000
     55     -15.1540      1.00000
     56     -15.1437      1.00000
     57     -15.1310      1.00000
     58     -15.1287      1.00000
     59     -15.1203      1.00000
     60     -15.1049      1.00000
     61     -15.0802      1.00000
     62     -15.0774      1.00000
     63     -15.0620      1.00000
     64     -15.0179      1.00000
     65     -15.0164      1.00000
     66     -14.9048      1.00000
     67     -14.8959      1.00000
     68     -14.8645      1.00000
     69     -14.6075      1.00000
     70     -14.4388      1.00000
     71     -14.4346      1.00000
     72     -14.4234      1.00000
     73     -14.3804      1.00000
     74     -14.3531      1.00000
     75     -14.3429      1.00000
     76     -14.3195      1.00000
     77     -14.2710      1.00000
     78     -14.2583      1.00000
     79     -14.2494      1.00000
     80     -14.2249      1.00000
     81     -13.8584      1.00000
     82     -13.2846      1.00000
     83     -13.1885      1.00000
     84     -13.1801      1.00000
     85     -13.1614      1.00000
     86     -13.1544      1.00000
     87     -13.1241      1.00000
     88     -13.1203      1.00000
     89     -12.9915      1.00000
     90     -12.7770      1.00000
     91     -12.7729      1.00000
     92     -12.7658      1.00000
     93     -12.7457      1.00000
     94     -12.7370      1.00000
     95     -12.3544      1.00000
     96     -12.0834      1.00000
     97     -12.0729      1.00000
     98     -12.0504      1.00000
     99     -12.0421      1.00000
    100     -12.0393      1.00000
    101     -12.0361      1.00000
    102     -11.9934      1.00000
    103     -11.9741      1.00000
    104     -11.9701      1.00000
    105     -11.9460      1.00000
    106     -11.9015      1.00000
    107     -11.8557      1.00000
    108     -11.7129      1.00000
    109     -11.7031      1.00000
    110     -11.6983      1.00000
    111     -11.6853      1.00000
    112     -11.6822      1.00000
    113     -11.6775      1.00000
    114     -11.6662      1.00000
    115     -11.6637      1.00000
    116     -11.6608      1.00000
    117     -11.6480      1.00000
    118     -11.6475      1.00000
    119     -11.6420      1.00000
    120     -11.6331      1.00000
    121     -11.6315      1.00000
    122     -11.6156      1.00000
    123     -11.6144      1.00000
    124     -11.6118      1.00000
    125     -11.6038      1.00000
    126     -11.5961      1.00000
    127     -11.5946      1.00000
    128     -11.5830      1.00000
    129     -11.5797      1.00000
    130     -11.5762      1.00000
    131     -11.5729      1.00000
    132     -11.5580      1.00000
    133     -11.5456      1.00000
    134     -11.3955      1.00000
    135     -11.3893      1.00000
    136     -11.3448      1.00000
    137     -11.3280      1.00000
    138     -11.0400      1.00000
    139     -10.9817      1.00000
    140     -10.9319      1.00000
    141     -10.9092      1.00000
    142     -10.6906      1.00000
    143     -10.3939      1.00000
    144     -10.0762      1.00000
    145     -10.0738      1.00000
    146     -10.0574      1.00000
    147     -10.0246      1.00000
    148     -10.0134      1.00000
    149      -9.9899      1.00000
    150      -9.9592      1.00000
    151      -9.9361      1.00000
    152      -9.9334      1.00000
    153      -9.9134      1.00000
    154      -9.8610      1.00000
    155      -9.6436      1.00000
    156      -9.6025      1.00000
    157      -9.5787      1.00000
    158      -9.5615      1.00000
    159      -9.5598      1.00000
    160      -9.5393      1.00000
    161      -9.5247      1.00000
    162      -9.5112      1.00000
    163      -9.5039      1.00000
    164      -9.4752      1.00000
    165      -9.4432      1.00000
    166      -9.4221      1.00000
    167      -9.4201      1.00000
    168      -9.3705      1.00000
    169      -9.3608      1.00000
    170      -9.3420      1.00000
    171      -9.2886      1.00000
    172      -9.2756      1.00000
    173      -9.2667      1.00000
    174      -9.2564      1.00000
    175      -9.2365      1.00000
    176      -9.2147      1.00000
    177      -9.1978      1.00000
    178      -9.1603      1.00000
    179      -9.0216      1.00000
    180      -9.0118      1.00000
    181      -8.9964      1.00000
    182      -8.8787      1.00000
    183      -8.8565      1.00000
    184      -8.7667      1.00000
    185      -8.6027      1.00000
    186      -8.4146      1.00000
    187      -8.4071      1.00000
    188      -8.3874      1.00000
    189      -7.7785      1.00000
    190      -7.6720      1.00000
    191      -7.6616      1.00000
    192       0.2562      1.00000
    193       0.2586      1.00000
    194       0.2667      1.00000
    195       0.2685      1.00000
    196       0.2745      1.00000
    197       0.2872      1.00000
    198       1.1831      1.00000
    199       1.1837      1.00000
    200       1.1887      1.00000
    201       1.2072      1.00000
    202       1.2158      1.00000
    203       1.2470      1.00000
    204       1.2519      1.00000
    205       1.2561      1.00000
    206       1.2608      1.00000
    207       1.2680      1.00000
    208       1.2888      1.00000
    209       1.3161      1.00000
    210       1.3207      1.00000
    211       1.3273      1.00000
    212       1.3368      1.00000
    213       1.3488      1.00000
    214       1.3506      1.00000
    215       1.3579      1.00000
    216       1.3658      1.00000
    217       1.3774      1.00000
    218       1.3892      1.00000
    219       1.3918      1.00000
    220       1.4039      1.00000
    221       1.4448      1.00000
    222       1.4481      1.00000
    223       1.4567      1.00000
    224       1.5893      1.00000
    225       1.5965      1.00000
    226       1.6100      1.00000
    227       1.6233      1.00000
    228       1.6311      1.00000
    229       1.6354      1.00000
    230       1.6504      1.00000
    231       1.6590      1.00000
    232       1.6730      1.00000
    233       1.6802      1.00000
    234       1.6804      1.00000
    235       1.6821      1.00000
    236       1.6971      1.00000
    237       1.7001      1.00000
    238       1.7084      1.00000
    239       1.7203      1.00000
    240       1.7240      1.00000
    241       1.7349      1.00000
    242       1.7395      1.00000
    243       1.7503      1.00000
    244       1.7910      1.00000
    245       1.8056      1.00000
    246       1.8182      1.00000
    247       1.8612      1.00000
    248       1.8772      1.00000
    249       1.9045      1.00000
    250       1.9230      1.00000
    251       1.9760      1.00000
    252       1.9861      1.00000
    253       2.0059      1.00000
    254       2.0111      1.00000
    255       2.0383      1.00000
    256       2.0427      1.00000
    257       2.0994      1.00000
    258       2.1145      1.00000
    259       2.1319      1.00000
    260       2.1514      1.00000
    261       2.1876      1.00000
    262       2.2035      1.00000
    263       2.2347      1.00000
    264       2.2407      1.00000
    265       2.2476      1.00000
    266       2.4912      1.00000
    267       2.5010      1.00000
    268       2.5071      1.00000
    269       2.5079      1.00000
    270       2.5165      1.00000
    271       2.5276      1.00000
    272       2.5375      1.00000
    273       2.5509      1.00000
    274       2.5673      1.00000
    275       2.6823      1.00000
    276       2.6936      1.00000
    277       2.7028      1.00000
    278       2.8920      1.00000
    279       2.9604      1.00000
    280       2.9834      1.00000
    281       2.9942      1.00000
    282       3.0025      1.00000
    283       3.0154      1.00000
    284       3.0305      1.00000
    285       3.0400      1.00000
    286       3.0714      1.00000
    287       3.0832      1.00000
    288       3.1100      1.00000
    289       3.1225      1.00000
    290       3.1294      1.00000
    291       3.1631      1.00000
    292       3.1782      1.00000
    293       3.1884      1.00000
    294       3.1966      1.00000
    295       3.2173      1.00000
    296       3.2283      1.00000
    297       3.2535      1.00000
    298       3.2706      1.00000
    299       3.2792      1.00000
    300       3.2825      1.00000
    301       3.2917      1.00000
    302       3.3027      1.00000
    303       3.3137      1.00000
    304       3.3218      1.00000
    305       3.3334      1.00000
    306       3.3341      1.00000
    307       3.3462      1.00000
    308       3.3532      1.00000
    309       3.3604      1.00000
    310       3.3703      1.00000
    311       3.3764      1.00000
    312       3.3914      1.00000
    313       3.4444      1.00000
    314       3.4511      1.00000
    315       3.4607      1.00000
    316       3.4669      1.00000
    317       3.4750      1.00000
    318       3.5196      1.00000
    319       3.5310      1.00000
    320       3.5341      1.00000
    321       3.5602      1.00000
    322       3.5854      1.00000
    323       3.6032      1.00000
    324       3.6091      1.00000
    325       3.6300      1.00000
    326       3.6374      1.00000
    327       3.6738      1.00000
    328       3.7091      1.00000
    329       3.7152      1.00000
    330       3.7223      1.00000
    331       3.7437      1.00000
    332       3.7913      1.00000
    333       3.7976      1.00000
    334       3.8179      1.00000
    335       3.8375      1.00000
    336       3.8430      1.00000
    337       3.8542      1.00000
    338       3.8669      1.00000
    339       3.8771      1.00000
    340       3.8836      1.00000
    341       3.8908      1.00000
    342       3.9028      1.00000
    343       3.9077      1.00000
    344       3.9120      1.00000
    345       3.9165      1.00000
    346       3.9230      1.00000
    347       3.9273      1.00000
    348       3.9517      1.00000
    349       3.9559      1.00000
    350       3.9830      1.00000
    351       3.9948      1.00000
    352       4.0096      1.00000
    353       4.0219      1.00000
    354       4.0974      1.00000
    355       4.1024      1.00000
    356       4.1110      1.00000
    357       4.3118      1.00000
    358       4.3578      1.00000
    359       4.4021      1.00000
    360       4.4031      1.00000
    361       4.4062      1.00000
    362       4.4202      1.00000
    363       4.4431      1.00000
    364       4.4506      1.00000
    365       4.4604      1.00000
    366       4.4745      1.00000
    367       4.4816      1.00000
    368       4.4831      1.00000
    369       4.6301      1.00000
    370       4.6354      1.00000
    371       4.6398      1.00000
    372       4.7241      1.00000
    373       4.7301      1.00000
    374       4.7319      1.00000
    375       4.7406      1.00000
    376       4.7550      1.00000
    377       4.7734      1.00000
    378       4.7735      1.00000
    379       4.7796      1.00000
    380       4.8008      1.00000
    381       7.7269      1.00000
    382       8.4540      0.00000
    383       8.4553      0.00000
    384       8.4754      0.00000
    385       8.4833      0.00000
    386       8.5434      0.00000
    387       8.5483      0.00000
    388       8.5527      0.00000
    389       8.5543      0.00000
    390       8.5583      0.00000
    391       8.5661      0.00000
    392       8.6079      0.00000
    393       8.6188      0.00000
    394       8.6292      0.00000
    395       8.6355      0.00000
    396       8.6378      0.00000
    397       8.6390      0.00000
    398       8.6410      0.00000
    399       8.6467      0.00000
    400       8.6480      0.00000
    401       8.6504      0.00000
    402       8.6535      0.00000
    403       8.6663      0.00000
    404       8.6746      0.00000
    405       8.6770      0.00000
    406       8.6776      0.00000
    407       8.6797      0.00000
    408       8.7016      0.00000
    409       8.7035      0.00000
    410       8.7086      0.00000
    411       8.7292      0.00000
    412       8.7449      0.00000
    413       8.7511      0.00000
    414       8.7543      0.00000
    415       8.7582      0.00000
    416       8.7623      0.00000
    417       8.7653      0.00000
    418       8.7677      0.00000
    419       8.7689      0.00000
    420       8.7707      0.00000
    421       8.7747      0.00000
    422       8.7765      0.00000
    423       8.7783      0.00000
    424       8.7792      0.00000
    425       8.7830      0.00000
    426       8.7859      0.00000
    427       8.7887      0.00000
    428       8.7897      0.00000
    429       8.7921      0.00000
    430       8.7970      0.00000
    431       8.7990      0.00000
    432       8.8015      0.00000
    433       8.8191      0.00000
    434       8.8205      0.00000
    435       8.8265      0.00000
    436       8.8280      0.00000
    437       8.8323      0.00000
    438       8.8403      0.00000
    439       8.8549      0.00000
    440       8.8613      0.00000
    441       8.8630      0.00000
    442       8.8642      0.00000
    443       8.8670      0.00000
    444       8.8752      0.00000
    445       8.8817      0.00000
    446       8.8842      0.00000
    447       8.8900      0.00000
    448       8.8908      0.00000
    449       8.9033      0.00000
    450       8.9069      0.00000
    451       8.9108      0.00000
    452       8.9261      0.00000
    453       8.9296      0.00000
    454       8.9348      0.00000
    455       8.9414      0.00000
    456       8.9424      0.00000
    457       8.9458      0.00000
    458       8.9516      0.00000
    459       8.9541      0.00000
    460       8.9593      0.00000
    461       8.9668      0.00000
    462       8.9719      0.00000
    463       8.9758      0.00000
    464       8.9806      0.00000
 Fermi energy:         7.9772244501

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5433      1.00000
      2     -30.4156      1.00000
      3     -30.4033      1.00000
      4     -30.3943      1.00000
      5     -30.3857      1.00000
      6     -30.3820      1.00000
      7     -30.3530      1.00000
      8     -30.3432      1.00000
      9     -30.3380      1.00000
     10     -30.3333      1.00000
     11     -30.3276      1.00000
     12     -30.3154      1.00000
     13     -30.3095      1.00000
     14     -30.2873      1.00000
     15     -30.2821      1.00000
     16     -30.2715      1.00000
     17     -30.2594      1.00000
     18     -30.2540      1.00000
     19     -30.2488      1.00000
     20     -30.2478      1.00000
     21     -30.2446      1.00000
     22     -30.2391      1.00000
     23     -30.2139      1.00000
     24     -30.1991      1.00000
     25     -30.1916      1.00000
     26     -30.1835      1.00000
     27     -30.1695      1.00000
     28     -30.1632      1.00000
     29     -30.1557      1.00000
     30     -30.1402      1.00000
     31     -28.3569      1.00000
     32     -27.8985      1.00000
     33     -16.1046      1.00000
     34     -16.0468      1.00000
     35     -16.0445      1.00000
     36     -15.7765      1.00000
     37     -15.7045      1.00000
     38     -15.6884      1.00000
     39     -15.6843      1.00000
     40     -15.4298      1.00000
     41     -15.3130      1.00000
     42     -15.3028      1.00000
     43     -15.2762      1.00000
     44     -15.2738      1.00000
     45     -15.2620      1.00000
     46     -15.2457      1.00000
     47     -15.2348      1.00000
     48     -15.2278      1.00000
     49     -15.2084      1.00000
     50     -15.1859      1.00000
     51     -15.1783      1.00000
     52     -15.1687      1.00000
     53     -15.1646      1.00000
     54     -15.1560      1.00000
     55     -15.1538      1.00000
     56     -15.1439      1.00000
     57     -15.1308      1.00000
     58     -15.1285      1.00000
     59     -15.1201      1.00000
     60     -15.1049      1.00000
     61     -15.0800      1.00000
     62     -15.0773      1.00000
     63     -15.0628      1.00000
     64     -15.0186      1.00000
     65     -15.0166      1.00000
     66     -14.9096      1.00000
     67     -14.8914      1.00000
     68     -14.8640      1.00000
     69     -14.6086      1.00000
     70     -14.4388      1.00000
     71     -14.4352      1.00000
     72     -14.4238      1.00000
     73     -14.3805      1.00000
     74     -14.3529      1.00000
     75     -14.3430      1.00000
     76     -14.3185      1.00000
     77     -14.2775      1.00000
     78     -14.2585      1.00000
     79     -14.2471      1.00000
     80     -14.2211      1.00000
     81     -13.8594      1.00000
     82     -13.2846      1.00000
     83     -13.1888      1.00000
     84     -13.1807      1.00000
     85     -13.1609      1.00000
     86     -13.1547      1.00000
     87     -13.1237      1.00000
     88     -13.1198      1.00000
     89     -12.9914      1.00000
     90     -12.7772      1.00000
     91     -12.7744      1.00000
     92     -12.7644      1.00000
     93     -12.7456      1.00000
     94     -12.7362      1.00000
     95     -12.3543      1.00000
     96     -12.0835      1.00000
     97     -12.0731      1.00000
     98     -12.0508      1.00000
     99     -12.0417      1.00000
    100     -12.0402      1.00000
    101     -12.0354      1.00000
    102     -11.9936      1.00000
    103     -11.9742      1.00000
    104     -11.9709      1.00000
    105     -11.9452      1.00000
    106     -11.9012      1.00000
    107     -11.8562      1.00000
    108     -11.7129      1.00000
    109     -11.7031      1.00000
    110     -11.6984      1.00000
    111     -11.6853      1.00000
    112     -11.6819      1.00000
    113     -11.6777      1.00000
    114     -11.6660      1.00000
    115     -11.6636      1.00000
    116     -11.6614      1.00000
    117     -11.6483      1.00000
    118     -11.6477      1.00000
    119     -11.6422      1.00000
    120     -11.6327      1.00000
    121     -11.6317      1.00000
    122     -11.6158      1.00000
    123     -11.6149      1.00000
    124     -11.6123      1.00000
    125     -11.6039      1.00000
    126     -11.5961      1.00000
    127     -11.5940      1.00000
    128     -11.5825      1.00000
    129     -11.5795      1.00000
    130     -11.5766      1.00000
    131     -11.5735      1.00000
    132     -11.5580      1.00000
    133     -11.5455      1.00000
    134     -11.3959      1.00000
    135     -11.3911      1.00000
    136     -11.3481      1.00000
    137     -11.3254      1.00000
    138     -11.0490      1.00000
    139     -10.9784      1.00000
    140     -10.9250      1.00000
    141     -10.9112      1.00000
    142     -10.6930      1.00000
    143     -10.3934      1.00000
    144     -10.0760      1.00000
    145     -10.0739      1.00000
    146     -10.0573      1.00000
    147     -10.0251      1.00000
    148     -10.0122      1.00000
    149      -9.9918      1.00000
    150      -9.9596      1.00000
    151      -9.9382      1.00000
    152      -9.9341      1.00000
    153      -9.9090      1.00000
    154      -9.8551      1.00000
    155      -9.6436      1.00000
    156      -9.6031      1.00000
    157      -9.5803      1.00000
    158      -9.5614      1.00000
    159      -9.5535      1.00000
    160      -9.5378      1.00000
    161      -9.5233      1.00000
    162      -9.5114      1.00000
    163      -9.5049      1.00000
    164      -9.4719      1.00000
    165      -9.4443      1.00000
    166      -9.4285      1.00000
    167      -9.4227      1.00000
    168      -9.3714      1.00000
    169      -9.3595      1.00000
    170      -9.3420      1.00000
    171      -9.2883      1.00000
    172      -9.2752      1.00000
    173      -9.2694      1.00000
    174      -9.2527      1.00000
    175      -9.2357      1.00000
    176      -9.2179      1.00000
    177      -9.1960      1.00000
    178      -9.1613      1.00000
    179      -9.0213      1.00000
    180      -9.0049      1.00000
    181      -8.9957      1.00000
    182      -8.8695      1.00000
    183      -8.8534      1.00000
    184      -8.7702      1.00000
    185      -8.6125      1.00000
    186      -8.4140      1.00000
    187      -8.4047      1.00000
    188      -8.3894      1.00000
    189      -7.7807      1.00000
    190      -7.6713      1.00000
    191      -7.6613      1.00000
    192       0.2563      1.00000
    193       0.2581      1.00000
    194       0.2668      1.00000
    195       0.2689      1.00000
    196       0.2746      1.00000
    197       0.2872      1.00000
    198       1.1831      1.00000
    199       1.1834      1.00000
    200       1.1890      1.00000
    201       1.2068      1.00000
    202       1.2161      1.00000
    203       1.2465      1.00000
    204       1.2522      1.00000
    205       1.2560      1.00000
    206       1.2610      1.00000
    207       1.2681      1.00000
    208       1.2888      1.00000
    209       1.3162      1.00000
    210       1.3208      1.00000
    211       1.3271      1.00000
    212       1.3374      1.00000
    213       1.3487      1.00000
    214       1.3498      1.00000
    215       1.3579      1.00000
    216       1.3659      1.00000
    217       1.3775      1.00000
    218       1.3894      1.00000
    219       1.3913      1.00000
    220       1.4034      1.00000
    221       1.4457      1.00000
    222       1.4482      1.00000
    223       1.4559      1.00000
    224       1.5890      1.00000
    225       1.5965      1.00000
    226       1.6101      1.00000
    227       1.6229      1.00000
    228       1.6305      1.00000
    229       1.6358      1.00000
    230       1.6511      1.00000
    231       1.6587      1.00000
    232       1.6731      1.00000
    233       1.6804      1.00000
    234       1.6809      1.00000
    235       1.6820      1.00000
    236       1.6972      1.00000
    237       1.6997      1.00000
    238       1.7077      1.00000
    239       1.7204      1.00000
    240       1.7241      1.00000
    241       1.7352      1.00000
    242       1.7397      1.00000
    243       1.7498      1.00000
    244       1.7911      1.00000
    245       1.8054      1.00000
    246       1.8182      1.00000
    247       1.8610      1.00000
    248       1.8770      1.00000
    249       1.9044      1.00000
    250       1.9228      1.00000
    251       1.9765      1.00000
    252       1.9862      1.00000
    253       2.0057      1.00000
    254       2.0112      1.00000
    255       2.0385      1.00000
    256       2.0428      1.00000
    257       2.0977      1.00000
    258       2.1136      1.00000
    259       2.1319      1.00000
    260       2.1521      1.00000
    261       2.1887      1.00000
    262       2.2037      1.00000
    263       2.2333      1.00000
    264       2.2418      1.00000
    265       2.2482      1.00000
    266       2.4909      1.00000
    267       2.5008      1.00000
    268       2.5070      1.00000
    269       2.5084      1.00000
    270       2.5153      1.00000
    271       2.5278      1.00000
    272       2.5378      1.00000
    273       2.5513      1.00000
    274       2.5671      1.00000
    275       2.6824      1.00000
    276       2.6948      1.00000
    277       2.7017      1.00000
    278       2.8921      1.00000
    279       2.9601      1.00000
    280       2.9832      1.00000
    281       2.9943      1.00000
    282       3.0027      1.00000
    283       3.0152      1.00000
    284       3.0302      1.00000
    285       3.0400      1.00000
    286       3.0711      1.00000
    287       3.0829      1.00000
    288       3.1072      1.00000
    289       3.1256      1.00000
    290       3.1295      1.00000
    291       3.1636      1.00000
    292       3.1790      1.00000
    293       3.1880      1.00000
    294       3.1956      1.00000
    295       3.2166      1.00000
    296       3.2294      1.00000
    297       3.2530      1.00000
    298       3.2723      1.00000
    299       3.2797      1.00000
    300       3.2829      1.00000
    301       3.2909      1.00000
    302       3.3029      1.00000
    303       3.3125      1.00000
    304       3.3207      1.00000
    305       3.3318      1.00000
    306       3.3341      1.00000
    307       3.3455      1.00000
    308       3.3541      1.00000
    309       3.3610      1.00000
    310       3.3708      1.00000
    311       3.3769      1.00000
    312       3.3915      1.00000
    313       3.4434      1.00000
    314       3.4513      1.00000
    315       3.4613      1.00000
    316       3.4667      1.00000
    317       3.4759      1.00000
    318       3.5198      1.00000
    319       3.5303      1.00000
    320       3.5337      1.00000
    321       3.5599      1.00000
    322       3.5859      1.00000
    323       3.6048      1.00000
    324       3.6092      1.00000
    325       3.6299      1.00000
    326       3.6367      1.00000
    327       3.6729      1.00000
    328       3.7080      1.00000
    329       3.7148      1.00000
    330       3.7235      1.00000
    331       3.7435      1.00000
    332       3.7916      1.00000
    333       3.7980      1.00000
    334       3.8181      1.00000
    335       3.8360      1.00000
    336       3.8449      1.00000
    337       3.8552      1.00000
    338       3.8671      1.00000
    339       3.8767      1.00000
    340       3.8837      1.00000
    341       3.8907      1.00000
    342       3.9034      1.00000
    343       3.9080      1.00000
    344       3.9129      1.00000
    345       3.9164      1.00000
    346       3.9227      1.00000
    347       3.9270      1.00000
    348       3.9516      1.00000
    349       3.9555      1.00000
    350       3.9830      1.00000
    351       3.9945      1.00000
    352       4.0096      1.00000
    353       4.0222      1.00000
    354       4.0974      1.00000
    355       4.1029      1.00000
    356       4.1104      1.00000
    357       4.3119      1.00000
    358       4.3584      1.00000
    359       4.4014      1.00000
    360       4.4028      1.00000
    361       4.4061      1.00000
    362       4.4201      1.00000
    363       4.4434      1.00000
    364       4.4513      1.00000
    365       4.4617      1.00000
    366       4.4742      1.00000
    367       4.4810      1.00000
    368       4.4821      1.00000
    369       4.6302      1.00000
    370       4.6371      1.00000
    371       4.6377      1.00000
    372       4.7241      1.00000
    373       4.7290      1.00000
    374       4.7320      1.00000
    375       4.7407      1.00000
    376       4.7540      1.00000
    377       4.7707      1.00000
    378       4.7747      1.00000
    379       4.7838      1.00000
    380       4.7999      1.00000
    381       7.7400      1.00000
    382       8.4526      0.00000
    383       8.4548      0.00000
    384       8.4751      0.00000
    385       8.4835      0.00000
    386       8.5431      0.00000
    387       8.5483      0.00000
    388       8.5519      0.00000
    389       8.5539      0.00000
    390       8.5564      0.00000
    391       8.5659      0.00000
    392       8.6075      0.00000
    393       8.6194      0.00000
    394       8.6268      0.00000
    395       8.6351      0.00000
    396       8.6375      0.00000
    397       8.6401      0.00000
    398       8.6420      0.00000
    399       8.6461      0.00000
    400       8.6495      0.00000
    401       8.6512      0.00000
    402       8.6536      0.00000
    403       8.6648      0.00000
    404       8.6743      0.00000
    405       8.6760      0.00000
    406       8.6766      0.00000
    407       8.6806      0.00000
    408       8.7016      0.00000
    409       8.7035      0.00000
    410       8.7083      0.00000
    411       8.7297      0.00000
    412       8.7432      0.00000
    413       8.7481      0.00000
    414       8.7509      0.00000
    415       8.7564      0.00000
    416       8.7625      0.00000
    417       8.7651      0.00000
    418       8.7664      0.00000
    419       8.7680      0.00000
    420       8.7707      0.00000
    421       8.7748      0.00000
    422       8.7766      0.00000
    423       8.7780      0.00000
    424       8.7806      0.00000
    425       8.7827      0.00000
    426       8.7861      0.00000
    427       8.7887      0.00000
    428       8.7898      0.00000
    429       8.7928      0.00000
    430       8.7969      0.00000
    431       8.7979      0.00000
    432       8.8014      0.00000
    433       8.8194      0.00000
    434       8.8201      0.00000
    435       8.8264      0.00000
    436       8.8274      0.00000
    437       8.8320      0.00000
    438       8.8402      0.00000
    439       8.8525      0.00000
    440       8.8580      0.00000
    441       8.8643      0.00000
    442       8.8655      0.00000
    443       8.8678      0.00000
    444       8.8744      0.00000
    445       8.8802      0.00000
    446       8.8859      0.00000
    447       8.8889      0.00000
    448       8.8906      0.00000
    449       8.9029      0.00000
    450       8.9044      0.00000
    451       8.9116      0.00000
    452       8.9251      0.00000
    453       8.9293      0.00000
    454       8.9347      0.00000
    455       8.9403      0.00000
    456       8.9429      0.00000
    457       8.9455      0.00000
    458       8.9520      0.00000
    459       8.9543      0.00000
    460       8.9613      0.00000
    461       8.9671      0.00000
    462       8.9700      0.00000
    463       8.9747      0.00000
    464       8.9786      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.761 -16.337   0.004   0.005   0.010  -0.003  -0.004  -0.007
-16.337   8.081  -0.002  -0.003  -0.005   0.001   0.002   0.004
  0.004  -0.002  10.600   0.003  -0.002  -5.316  -0.002   0.002
  0.005  -0.003   0.003  10.600   0.001  -0.002  -5.317  -0.000
  0.010  -0.005  -0.002   0.001  10.599   0.002  -0.000  -5.317
 -0.003   0.001  -5.316  -0.002   0.002  14.042   0.002  -0.002
 -0.004   0.002  -0.002  -5.317  -0.000   0.002  14.042   0.000
 -0.007   0.004   0.002  -0.000  -5.317  -0.002   0.000  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.002  -0.001   0.002   0.001   0.000  -0.001  -0.001  -0.000
  0.000  -0.000  -0.001   0.002  -0.002   0.000  -0.001   0.001
  0.000  -0.000   0.000   0.003   0.002  -0.000  -0.002  -0.001
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.003  -0.002  -0.000   0.002   0.001   0.000
 -0.000   0.000   0.001  -0.004   0.003  -0.001   0.002  -0.002
 -0.001   0.000  -0.000  -0.006  -0.003   0.000   0.003   0.002
  0.000  -0.000   0.002   0.000  -0.006  -0.001   0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.001
 -0.000   0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.001   0.001  -0.015  -0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.001   0.000   0.003
  0.001  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.001   0.001  -0.015  -0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.001   0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.761 -16.338   0.004   0.005   0.010  -0.003  -0.004  -0.007
-16.338   8.081  -0.002  -0.003  -0.005   0.001   0.002   0.004
  0.004  -0.002  10.600   0.003  -0.002  -5.316  -0.002   0.002
  0.005  -0.003   0.003  10.600   0.001  -0.002  -5.317  -0.000
  0.010  -0.005  -0.002   0.001  10.599   0.002  -0.000  -5.317
 -0.003   0.001  -5.316  -0.002   0.002  14.042   0.002  -0.002
 -0.004   0.002  -0.002  -5.317  -0.000   0.002  14.042   0.000
 -0.007   0.004   0.002  -0.000  -5.317  -0.002   0.000  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.002  -0.001   0.002   0.001   0.000  -0.001  -0.001  -0.000
  0.000  -0.000  -0.001   0.002  -0.002   0.000  -0.001   0.001
  0.000  -0.000   0.000   0.003   0.002  -0.000  -0.002  -0.001
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.003  -0.002  -0.000   0.002   0.001   0.000
 -0.000   0.000   0.001  -0.004   0.003  -0.001   0.002  -0.002
 -0.001   0.000  -0.000  -0.006  -0.003   0.000   0.003   0.002
  0.000  -0.000   0.002   0.000  -0.006  -0.001   0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.001
 -0.000   0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.001   0.001  -0.015  -0.000  -0.001   0.004  -0.000
  0.001  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.001   0.000   0.003
  0.001  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.001   0.001   0.001  -0.015  -0.000  -0.001   0.004  -0.000
  0.001  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.001   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.945   0.003   0.004   0.010  -0.001  -0.002  -0.003  -0.017   0.027   0.001   0.008   0.001  -0.003   0.006   0.000
  0.000   0.003   2.060   0.001  -0.000  -0.082  -0.001   0.001   0.006   0.005   0.002  -0.000   0.003  -0.000   0.000   0.000
  0.000   0.004   0.001   2.060   0.000  -0.001  -0.083  -0.000  -0.000   0.004  -0.003   0.006  -0.001  -0.000   0.000  -0.000
  0.001   0.010  -0.000   0.000   2.060   0.001  -0.000  -0.083   0.003  -0.000  -0.000   0.003   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.001   0.018   0.001  -0.000  -0.003  -0.003  -0.000   0.000  -0.001  -0.001  -0.000  -0.000
  0.000  -0.002  -0.001  -0.083  -0.000   0.001   0.018   0.000   0.000  -0.002   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.000  -0.003   0.001  -0.000  -0.083  -0.000   0.000   0.018  -0.002   0.000  -0.000  -0.002  -0.000  -0.000   0.000  -0.000
  0.000  -0.017   0.006  -0.000   0.003  -0.003   0.000  -0.002   0.768   0.010   0.001   0.030   0.000   0.150   0.002   0.000
  0.000   0.027   0.005   0.004  -0.000  -0.003  -0.002   0.000   0.010   0.766  -0.001  -0.016  -0.001   0.002   0.150  -0.000
  0.000   0.001   0.002  -0.003  -0.000  -0.000   0.001  -0.000   0.001  -0.001   0.265  -0.008  -0.001   0.000  -0.000   0.047
  0.000   0.008  -0.000   0.006   0.003   0.000  -0.003  -0.002   0.030  -0.016  -0.008   0.769   0.002   0.007  -0.003  -0.002
 -0.000   0.001   0.003  -0.001   0.001  -0.001   0.000  -0.000   0.000  -0.001  -0.001   0.002   0.266   0.000  -0.000  -0.000
 -0.000  -0.003  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.150   0.002   0.000   0.007   0.000   0.031   0.001   0.000
  0.000   0.006   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.150  -0.000  -0.003  -0.000   0.001   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.002  -0.000   0.000  -0.000   0.009
  0.000   0.002  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.007  -0.003  -0.002   0.151   0.001   0.002  -0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001   0.047   0.000  -0.000  -0.000
 -0.001   0.046   0.253   0.012  -0.009  -0.162  -0.010   0.006   0.036   0.028  -0.006  -0.003   0.022   0.007   0.005  -0.001
 -0.000  -0.005   0.008  -0.012   0.022  -0.009   0.012  -0.027   0.092   0.107   0.011   0.070   0.003   0.019   0.022   0.002
 -0.003   0.029   0.190  -0.003  -0.001  -0.125  -0.008   0.003   0.031  -0.009   0.022   0.007   0.004   0.006  -0.002   0.003
  0.002  -0.066  -0.010  -0.312  -0.010   0.014   0.203   0.009   0.009  -0.010   0.026  -0.045   0.007   0.002  -0.001   0.004
 -0.001   0.044  -0.001  -0.011   0.189   0.003   0.004  -0.125   0.024   0.007   0.033  -0.010   0.002   0.005   0.001   0.006
  0.003  -0.008   0.007   0.008   0.001   0.001  -0.001  -0.002   0.002   0.032   0.002  -0.001   0.030   0.000   0.007   0.000
  0.000  -0.052   0.010  -0.003  -0.239  -0.007   0.003   0.160   0.009   0.006   0.008  -0.037   0.025   0.002   0.001   0.001
  0.001  -0.052  -0.319  -0.015   0.012   0.184   0.012  -0.007  -0.041  -0.032   0.006   0.002  -0.025  -0.007  -0.006   0.001
  0.000   0.004  -0.010   0.017  -0.029   0.010  -0.014   0.030  -0.102  -0.119  -0.012  -0.077  -0.003  -0.021  -0.024  -0.002
  0.003  -0.032  -0.241   0.002   0.002   0.142   0.008  -0.004  -0.036   0.010  -0.026  -0.007  -0.006  -0.007   0.002  -0.004
 -0.003   0.074   0.014   0.395   0.014  -0.016  -0.232  -0.010  -0.010   0.012  -0.030   0.051  -0.008  -0.002   0.002  -0.005
  0.001  -0.049   0.003   0.013  -0.240  -0.004  -0.004   0.143  -0.027  -0.008  -0.037   0.011  -0.002  -0.005  -0.002  -0.007
 -0.003   0.009  -0.008  -0.008  -0.002  -0.001   0.001   0.002  -0.003  -0.036  -0.003   0.002  -0.033  -0.000  -0.007  -0.000
 -0.000   0.059  -0.014   0.003   0.305   0.008  -0.003  -0.183  -0.009  -0.006  -0.009   0.041  -0.028  -0.002  -0.001  -0.002
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.52     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.783   9.611
    2        2.032   5.847   0.952   0.785   9.617
    3        2.032   5.847   0.950   0.784   9.613
    4        2.031   5.845   0.938   0.778   9.593
    5        2.029   5.843   0.925   0.772   9.568
    6        2.031   5.844   0.936   0.778   9.590
    7        2.031   5.845   0.937   0.778   9.591
    8        2.030   5.843   0.933   0.776   9.582
    9        2.042   5.841   1.031   0.816   9.731
   10        2.031   5.844   0.939   0.779   9.593
   11        2.031   5.844   0.938   0.780   9.592
   12        2.030   5.844   0.930   0.774   9.578
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.945   0.785   9.609
   15        2.032   5.847   0.950   0.787   9.616
   16        2.030   5.843   0.929   0.775   9.576
   17        2.072   5.813   0.752   1.171   9.808
   18        2.030   5.845   0.936   0.778   9.590
   19        2.032   5.847   0.947   0.783   9.608
   20        2.042   5.838   1.032   0.816   9.728
   21        2.073   5.815   0.734   1.178   9.800
   22        2.032   5.847   0.948   0.786   9.614
   23        2.032   5.846   0.946   0.782   9.606
   24        2.030   5.843   0.930   0.774   9.578
   25        2.032   5.847   0.946   0.785   9.609
   26        2.033   5.847   0.952   0.788   9.620
   27        2.031   5.845   0.942   0.781   9.600
   28        2.031   5.845   0.937   0.777   9.590
   29        2.032   5.847   0.952   0.786   9.617
   30        2.031   5.845   0.941   0.781   9.598
   31        2.033   5.847   0.953   0.789   9.623
   32        2.031   5.845   0.937   0.778   9.591
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.092
   35        1.578   3.511   0.000   0.000   5.089
   36        1.578   3.516   0.000   0.000   5.093
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.087
   39        1.578   3.514   0.000   0.000   5.092
   40        1.576   3.505   0.000   0.000   5.082
   41        1.577   3.504   0.000   0.000   5.081
   42        1.578   3.517   0.000   0.000   5.095
   43        1.576   3.506   0.000   0.000   5.083
   44        1.578   3.513   0.000   0.000   5.091
   45        1.577   3.503   0.000   0.000   5.080
   46        1.578   3.508   0.000   0.000   5.086
   47        1.578   3.516   0.000   0.000   5.094
   48        1.577   3.508   0.000   0.000   5.084
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.500   0.000   0.000   5.076
   51        1.576   3.504   0.000   0.000   5.080
   52        1.577   3.507   0.000   0.000   5.083
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.510   0.000   0.000   5.087
   55        1.576   3.504   0.000   0.000   5.080
   56        1.576   3.506   0.000   0.000   5.083
   57        1.578   3.508   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.079
   60        1.578   3.514   0.000   0.000   5.091
   61        1.577   3.505   0.000   0.000   5.081
   62        1.577   3.506   0.000   0.000   5.082
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.520   0.000   0.000   5.099
   65        1.577   3.504   0.000   0.000   5.081
   66        1.577   3.504   0.000   0.000   5.081
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.072
   69        1.577   3.507   0.000   0.000   5.084
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.057
   72        1.574   3.496   0.000   0.000   5.070
   73        1.576   3.506   0.000   0.000   5.082
   74        1.577   3.505   0.000   0.000   5.083
   75        1.577   3.506   0.000   0.000   5.083
   76        1.578   3.510   0.000   0.000   5.088
   77        1.578   3.522   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.499   0.000   0.000   5.074
   80        1.575   3.510   0.000   0.000   5.085
   81        1.577   3.506   0.000   0.000   5.083
   82        1.579   3.522   0.000   0.000   5.101
   83        1.575   3.498   0.000   0.000   5.073
   84        1.577   3.519   0.000   0.000   5.096
   85        1.577   3.509   0.000   0.000   5.086
   86        1.577   3.503   0.000   0.000   5.079
   87        1.577   3.504   0.000   0.000   5.081
   88        1.577   3.505   0.000   0.000   5.082
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.507   0.000   0.000   5.084
   92        1.577   3.505   0.000   0.000   5.082
   93        1.577   3.505   0.000   0.000   5.082
   94        1.578   3.510   0.000   0.000   5.087
   95        1.577   3.507   0.000   0.000   5.084
--------------------------------------------------
tot        164.447 407.948  29.908  25.843 628.147



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000  -0.000  -0.000  -0.000
    2        0.000   0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.003  -0.003
    6       -0.000   0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000  -0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9       -0.000  -0.000  -0.000  -0.003  -0.003
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.001
   14        0.000   0.000  -0.001  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.009  -0.010
   16        0.000   0.000  -0.000  -0.003  -0.003
   17        0.003   0.007  -0.021  -0.868  -0.879
   18       -0.000   0.000   0.000   0.000   0.000
   19        0.000  -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.001  -0.004  -0.005
   21       -0.004  -0.007   0.017   0.886   0.893
   22       -0.000  -0.000   0.001   0.010   0.011
   23       -0.000   0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.003   0.003
   25       -0.000  -0.000   0.001   0.010   0.010
   26        0.000   0.000  -0.001  -0.010  -0.010
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28       -0.000   0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000  -0.000   0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.010   0.010
   32       -0.000   0.000   0.000  -0.000  -0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.003   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.003
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.003   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.003
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.011   0.000   0.000   0.011
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.001   0.002  -0.005   0.012   0.008

    CHARGE:  cpu time      0.0756: real time      0.0756
    FORLOC:  cpu time      0.0181: real time      0.0183
    FORHF :  cpu time     54.6275: real time     54.6569
    FORNL :  cpu time      0.6477: real time      0.6497
    STRESS:  cpu time      1.9553: real time      1.9574
    FORCOR:  cpu time      0.2744: real time      0.2745
    FORHAR:  cpu time      0.0269: real time      0.0271
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18356.76722-18362.66102-18361.40948    -0.77127    25.54641    17.77875
  Hartree  3584.44366  3580.63409  3585.03035     1.48418    11.84831    17.13708
  E(xc)   -2770.20829 -2770.20410 -2770.23455    -0.00594     0.06258    -0.07076
  Local   -1461.28868 -1450.95952 -1457.34284    -0.44712   -37.11754   -36.89660
  n-local   724.53166   724.52872   724.78834    -0.07549    -0.73619     1.20401
  augment  -572.66009  -572.98778  -572.61172    -0.07556    -0.28474     1.45073
  Kinetic 15511.76497 15511.18219 15511.23514     0.01861     1.15582    -0.28672
  Fock     -982.29958  -981.76753  -982.08319     0.10744    -0.29562    -2.11384
  -------------------------------------------------------------------------------------
  Total      37.68853    37.93714    37.54415     0.23485     0.17904    -1.79737
  in kB      48.86022    49.18254    48.67304     0.30447     0.23211    -2.33015
  external pressure =       48.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.292E+01 -.142E+02 -.146E+02   -.329E+01 0.140E+02 0.145E+02   0.326E+00 0.151E+00 0.195E+00   0.408E-04 0.853E-04 -.506E-04
   0.135E+02 -.426E+01 -.144E+02   -.137E+02 0.476E+01 0.144E+02   0.655E-02 -.299E+00 0.148E+00   0.502E-04 0.286E-04 -.329E-04
   0.143E+02 -.122E+02 -.123E+01   -.143E+02 0.120E+02 0.168E+01   -.104E+00 0.118E+00 -.387E+00   0.435E-04 0.788E-04 -.203E-05
   -.662E+01 -.588E+01 -.500E+01   0.671E+01 0.564E+01 0.513E+01   -.399E-01 0.983E-01 -.736E-01   -.220E-04 0.777E-04 -.281E-04
   -.413E+02 -.408E+02 -.417E+02   0.406E+02 0.407E+02 0.415E+02   0.602E+00 0.213E+00 0.116E+00   -.875E-04 0.211E-04 -.314E-04
   0.393E+02 0.446E+02 -.388E+02   -.390E+02 -.434E+02 0.387E+02   -.185E+00 -.851E+00 0.547E-01   0.755E-04 -.837E-04 -.139E-03
   0.461E+01 0.847E+01 -.587E+01   -.469E+01 -.883E+01 0.598E+01   0.134E-01 0.622E-01 -.251E-01   0.599E-04 -.422E-04 -.327E-04
   -.411E+02 -.474E+02 -.388E+02   0.404E+02 0.466E+02 0.381E+02   0.611E+00 0.580E+00 0.518E+00   -.466E-04 0.167E-03 0.663E-04
   0.120E+03 -.110E+03 -.114E+03   -.118E+03 0.109E+03 0.113E+03   -.119E+01 0.685E+00 0.107E+01   -.358E-04 -.106E-03 0.698E-04
   0.479E+02 0.397E+02 -.405E+02   -.475E+02 -.388E+02 0.400E+02   -.320E+00 -.743E+00 0.245E+00   0.180E-03 -.681E-04 -.329E-04
   0.391E+02 -.509E+02 0.388E+02   -.384E+02 0.501E+02 -.380E+02   -.536E+00 0.761E+00 -.493E+00   -.228E-04 0.154E-03 0.471E-04
   0.442E+02 -.391E+02 0.349E+02   -.440E+02 0.390E+02 -.343E+02   -.220E+00 0.189E-01 -.425E+00   0.468E-04 0.754E-05 0.531E-04
   0.853E+01 -.731E+01 0.463E+01   -.859E+01 0.726E+01 -.475E+01   -.106E+00 0.112E+00 0.533E-01   0.175E-04 0.757E-04 -.168E-04
   -.172E+02 -.281E+01 -.192E+02   0.174E+02 0.258E+01 0.195E+02   -.150E+00 0.274E+00 -.132E+00   -.297E-04 -.945E-04 0.557E-04
   0.106E+01 0.156E+02 -.170E+02   -.623E+00 -.162E+02 0.173E+02   -.304E+00 0.321E+00 -.191E+00   -.835E-04 0.118E-04 -.117E-03
   -.434E+02 -.355E+02 -.388E+02   0.431E+02 0.357E+02 0.381E+02   0.178E+00 -.287E-02 0.576E+00   0.657E-04 0.137E-03 0.739E-04
   -.121E+03 0.121E+03 -.110E+03   0.122E+03 -.121E+03 0.111E+03   0.335E+00 -.341E+00 0.139E+00   -.951E-03 -.791E-03 0.180E-03
   0.356E+02 0.415E+02 -.347E+02   -.354E+02 -.420E+02 0.344E+02   -.106E+00 0.317E+00 0.170E+00   0.122E-03 0.728E-04 -.329E-04
   -.133E+02 -.147E+02 0.146E+01   0.132E+02 0.145E+02 -.177E+01   0.476E-01 0.147E+00 0.265E+00   0.235E-04 0.113E-03 0.204E-04
   -.116E+03 -.116E+03 0.129E+03   0.115E+03 0.115E+03 -.127E+03   0.990E+00 0.925E+00 -.156E+01   0.503E-04 0.210E-03 -.151E-03
   0.103E+03 0.110E+03 0.107E+03   -.103E+03 -.111E+03 -.107E+03   0.590E-01 -.221E+00 0.183E-01   -.767E-04 -.402E-03 0.445E-03
   0.147E+02 0.194E+02 0.998E-01   -.151E+02 -.200E+02 -.412E+00   0.352E+00 0.327E+00 0.227E+00   0.941E-04 -.109E-04 0.441E-04
   -.114E+01 -.167E+02 0.885E+01   0.158E+01 0.164E+02 -.888E+01   -.310E+00 0.225E+00 0.831E-01   -.250E-04 0.120E-03 -.585E-04
   0.411E+02 -.385E+02 0.437E+02   -.403E+02 0.384E+02 -.433E+02   -.673E+00 0.156E-01 -.241E+00   -.313E-04 0.487E-04 -.794E-04
   0.194E+02 -.160E+01 0.173E+02   -.198E+02 0.149E+01 -.176E+02   0.279E+00 0.210E+00 0.268E+00   0.136E-04 -.744E-04 -.261E-05
   -.155E+02 0.202E+02 0.221E+01   0.159E+02 -.207E+02 -.180E+01   -.278E+00 0.184E+00 -.329E+00   -.757E-04 -.795E-04 0.245E-04
   -.389E+02 0.393E+02 0.390E+02   0.388E+02 -.383E+02 -.389E+02   0.735E-01 -.693E+00 -.178E+00   0.638E-04 -.140E-03 -.536E-04
   -.322E+02 0.378E+02 0.344E+02   0.321E+02 -.385E+02 -.344E+02   -.415E-01 0.530E+00 -.359E-02   -.115E-03 0.166E-04 0.126E-03
   -.156E+02 0.360E+01 0.154E+02   0.155E+02 -.291E+01 -.154E+02   0.170E+00 -.487E+00 -.161E+00   0.291E-04 0.389E-04 -.516E-04
   -.438E+02 0.395E+02 0.402E+02   0.434E+02 -.386E+02 -.400E+02   0.317E+00 -.680E+00 -.274E+00   -.236E-04 -.130E-03 -.778E-04
   -.104E+01 0.211E+02 0.158E+02   0.646E+00 -.216E+02 -.161E+02   0.266E+00 0.241E+00 0.290E+00   0.245E-04 -.319E-04 0.267E-05
   -.511E+01 0.665E+01 0.568E+01   0.514E+01 -.692E+01 -.568E+01   0.326E-01 0.450E-01 -.282E-01   -.200E-04 -.409E-04 -.140E-04
   -.549E+01 -.158E+01 -.178E+00   0.644E+01 0.179E+01 0.116E+00   -.729E+00 -.309E+00 0.649E-01   0.863E-04 -.404E-05 -.706E-05
   -.373E+02 0.354E+02 0.686E+01   0.380E+02 -.358E+02 -.730E+01   -.697E+00 0.395E+00 0.416E+00   -.136E-03 -.143E-03 0.272E-04
   -.297E+02 -.123E+02 0.280E+02   0.301E+02 0.134E+02 -.282E+02   -.438E+00 -.103E+01 0.148E+00   0.200E-04 -.326E-04 -.502E-04
   0.395E+02 0.439E+02 -.900E+01   -.404E+02 -.447E+02 0.939E+01   0.835E+00 0.564E+00 -.280E+00   0.107E-03 -.512E-05 -.967E-05
   0.225E+01 0.309E+01 -.347E+01   -.239E+01 -.359E+01 0.378E+01   0.102E+00 0.473E+00 -.174E+00   0.221E-04 0.189E-04 0.654E-05
   -.282E+02 -.298E+02 0.117E+02   0.282E+02 0.303E+02 -.124E+02   -.954E-01 -.566E+00 0.614E+00   0.152E-04 0.102E-03 0.348E-04
   0.365E+02 -.119E+02 0.407E+02   -.369E+02 0.123E+02 -.416E+02   0.286E+00 -.271E+00 0.705E+00   -.329E-04 -.119E-04 0.336E-04
   0.570E+01 0.388E+01 0.359E+01   -.616E+01 -.347E+01 -.333E+01   0.425E+00 -.324E+00 -.112E+00   0.244E-04 -.443E-04 0.994E-05
   -.447E+01 -.105E+01 0.920E+01   0.427E+01 0.118E+01 -.962E+01   0.160E+00 -.125E+00 0.404E+00   -.161E-04 0.294E-04 0.408E-05
   -.188E+01 -.890E+01 -.135E+01   0.217E+01 0.977E+01 0.143E+01   -.217E+00 -.815E+00 -.865E-01   0.168E-04 -.409E-05 -.585E-05
   -.342E+01 0.429E+01 -.337E+01   0.301E+01 -.379E+01 0.361E+01   0.311E+00 -.495E+00 -.358E+00   -.442E-04 -.515E-04 -.321E-04
   -.417E+02 -.789E+01 -.354E+02   0.426E+02 0.838E+01 0.358E+02   -.745E+00 -.493E+00 -.355E+00   -.743E-04 0.116E-04 0.114E-03
   0.423E+01 0.384E+01 0.306E+01   -.468E+01 -.501E+01 -.323E+01   0.371E+00 0.115E+01 0.696E-01   -.717E-05 0.942E-04 0.373E-04
   0.271E+02 -.242E+02 -.136E+02   -.271E+02 0.242E+02 0.148E+02   0.244E-01 -.111E+00 -.975E+00   -.563E-06 0.279E-04 0.227E-04
   -.732E+01 0.416E+02 0.386E+02   0.740E+01 -.423E+02 -.394E+02   -.549E-01 0.521E+00 0.494E+00   -.182E-04 -.814E-04 0.586E-04
   0.759E+01 0.591E+01 0.502E+01   -.770E+01 -.658E+01 -.479E+01   0.158E+00 0.604E+00 -.164E+00   0.139E-04 0.393E-04 0.215E-04
   -.480E+01 -.101E+02 0.603E+01   0.545E+01 0.104E+02 -.585E+01   -.502E+00 -.294E+00 -.600E-01   0.209E-04 0.383E-04 -.509E-06
   -.277E+01 -.902E+00 -.230E+01   0.313E+01 0.951E+00 0.251E+01   -.345E+00 -.120E+00 -.685E-01   -.962E-05 -.243E-04 -.680E-04
   0.768E+01 0.945E+01 0.325E+01   -.782E+01 -.951E+01 -.353E+01   0.153E+00 0.370E-01 0.282E+00   0.296E-04 -.351E-04 -.278E-04
   0.237E+01 -.145E+01 -.253E+01   -.268E+01 0.167E+01 0.281E+01   0.276E+00 -.179E+00 -.214E+00   0.346E-05 0.605E-05 -.873E-05
   -.825E+01 -.792E+01 0.329E+01   0.818E+01 0.806E+01 -.388E+01   0.530E-01 -.163E+00 0.564E+00   -.100E-04 0.422E-04 -.268E-04
   0.246E+02 -.143E+02 -.257E+02   -.244E+02 0.154E+02 0.257E+02   -.222E+00 -.847E+00 -.805E-02   0.599E-04 -.282E-04 -.305E-04
   -.350E+01 0.563E+01 -.602E+01   0.388E+01 -.538E+01 0.611E+01   -.349E+00 -.223E+00 -.155E+00   0.339E-04 -.571E-04 -.550E-06
   -.351E+01 0.245E+01 -.407E+01   0.292E+01 -.291E+01 0.378E+01   0.509E+00 0.522E+00 0.197E+00   -.509E-04 0.473E-04 -.592E-05
   -.137E+02 -.266E+02 0.271E+02   0.149E+02 0.268E+02 -.273E+02   -.107E+01 -.247E+00 0.233E+00   -.273E-04 0.746E-04 -.257E-04
   0.520E+01 0.207E+01 -.578E-01   -.578E+01 -.255E+01 -.307E-01   0.512E+00 0.464E+00 0.837E-01   0.429E-05 0.347E-04 -.386E-04
   0.870E+01 -.530E+01 -.188E+01   -.880E+01 0.515E+01 0.242E+01   0.965E-01 0.721E-01 -.465E+00   0.114E-04 0.311E-04 -.215E-04
   0.880E+01 0.421E+02 -.389E+02   -.928E+01 -.430E+02 0.396E+02   0.352E+00 0.744E+00 -.581E+00   0.547E-04 -.429E-05 -.128E-03
   0.116E+02 0.224E+01 -.919E+01   -.122E+02 -.221E+01 0.947E+01   0.497E+00 -.775E-01 -.227E+00   0.380E-04 0.266E-04 -.181E-04
   -.298E+00 -.693E+01 -.964E+01   -.145E+00 0.700E+01 0.994E+01   0.518E+00 -.119E+00 -.176E+00   0.149E-04 0.413E-04 0.302E-05
   0.124E+02 -.250E+02 -.260E+02   -.131E+02 0.249E+02 0.259E+02   0.518E+00 0.825E-01 0.893E-01   -.172E-04 0.374E-04 0.143E-04
   0.971E+00 0.415E+00 -.436E+00   0.781E+00 -.203E+01 -.109E+01   -.153E+01 0.135E+01 0.130E+01   0.234E-04 0.198E-04 -.606E-05
   0.398E+01 -.849E+00 -.162E+02   -.479E+01 0.876E+00 0.163E+02   0.686E+00 -.135E+00 -.994E-01   0.600E-04 0.116E-04 0.141E-04
   0.936E+00 -.178E+02 -.398E+01   -.130E+01 0.180E+02 0.444E+01   0.377E+00 -.181E+00 -.331E+00   0.320E-04 0.429E-04 0.133E-04
   -.139E+02 -.159E+02 -.167E+02   0.135E+02 0.158E+02 0.167E+02   0.336E+00 0.850E-02 0.313E-01   -.205E-04 0.609E-04 0.164E-04
   0.212E+02 -.192E+02 -.763E+02   -.225E+02 0.205E+02 0.764E+02   0.106E+01 -.118E+01 -.181E+00   -.575E-04 -.127E-03 -.503E-04
   0.137E+02 0.109E+02 -.146E+02   -.136E+02 -.101E+02 0.144E+02   -.103E+00 -.610E+00 0.172E+00   0.715E-04 -.182E-04 -.357E-04
   -.280E+01 0.289E+01 0.120E+01   0.316E+01 -.331E+01 -.134E+01   -.399E+00 0.470E+00 0.728E-01   0.470E-06 0.663E-05 -.697E-05
   0.170E+01 -.756E+02 -.242E+00   -.168E+01 0.751E+02 0.479E+00   -.784E-01 0.387E+00 -.230E+00   -.591E-04 0.128E-03 0.466E-04
   0.789E+02 -.263E+02 -.177E+02   -.790E+02 0.277E+02 0.187E+02   0.136E+00 -.110E+01 -.813E+00   0.674E-04 -.923E-04 0.543E-04
   0.137E+01 0.178E+02 0.455E+00   -.125E+01 -.180E+02 -.507E+00   -.198E+00 0.124E+00 0.628E-01   0.525E-04 -.605E-04 -.941E-05
   0.151E+02 -.170E+02 0.119E+02   -.148E+02 0.170E+02 -.114E+02   -.248E+00 -.334E-01 -.421E+00   -.549E-05 0.389E-04 0.559E-05
   0.599E+01 0.135E+01 0.197E+02   -.633E+01 -.157E+01 -.202E+02   0.277E+00 0.114E+00 0.344E+00   0.288E-04 -.148E-04 -.391E-06
   0.301E+00 0.701E+01 -.202E+01   -.503E+00 -.796E+01 0.235E+01   0.195E+00 0.773E+00 -.207E+00   0.999E-05 0.348E-04 -.144E-04
   -.138E+02 0.171E+02 -.997E+01   0.132E+02 -.166E+02 0.896E+01   0.397E+00 -.435E+00 0.699E+00   -.153E-03 -.112E-03 0.518E-05
   -.166E+01 -.384E+01 -.170E+02   0.189E+01 0.423E+01 0.172E+02   -.219E+00 -.235E+00 -.165E+00   0.128E-04 0.717E-04 -.159E-04
   -.754E+02 -.121E+02 0.171E+02   0.754E+02 0.129E+02 -.180E+02   0.945E-01 -.856E+00 0.804E+00   0.188E-03 0.440E-04 -.138E-04
   -.521E+01 0.851E+02 0.594E+01   0.532E+01 -.861E+02 -.660E+01   0.170E-01 0.970E+00 0.540E+00   0.325E-04 0.142E-03 0.770E-04
   0.137E+02 -.301E+01 0.147E+01   -.135E+02 0.336E+01 -.162E+01   -.145E+00 -.191E+00 0.140E+00   0.286E-04 0.509E-04 0.917E-05
   0.278E+01 0.379E+01 -.421E+01   -.476E+01 -.589E+01 0.637E+01   0.161E+01 0.170E+01 -.174E+01   0.127E-04 0.649E-04 -.246E-04
   -.207E+02 -.243E+02 0.717E+02   0.217E+02 0.258E+02 -.711E+02   -.643E+00 -.121E+01 -.476E+00   -.344E-04 -.172E-04 -.104E-03
   0.161E+02 0.190E+02 0.175E+02   -.155E+02 -.185E+02 -.170E+02   -.496E+00 -.492E+00 -.443E+00   0.223E-04 -.543E-04 0.627E-04
   -.189E+01 0.471E+01 0.484E+00   0.208E+01 -.521E+01 -.382E+00   -.168E+00 0.442E+00 -.962E-02   0.161E-04 0.201E-04 0.939E-05
   0.196E+01 -.191E+02 0.381E+00   -.203E+01 0.194E+02 -.468E+00   -.320E-01 -.297E+00 0.596E-01   -.111E-04 0.373E-04 -.388E-04
   0.207E+02 -.349E+01 0.151E+01   -.211E+02 0.365E+01 -.152E+01   0.319E+00 -.195E+00 -.372E-02   0.165E-04 -.984E-05 -.414E-04
   0.227E+00 0.446E+01 0.708E+00   -.210E+00 -.474E+01 -.805E+00   -.462E-01 0.275E+00 0.822E-01   0.602E-05 -.356E-04 -.546E-06
   -.219E+02 0.583E+00 -.165E+01   0.226E+02 -.797E+00 0.189E+01   -.552E+00 0.328E+00 -.210E+00   -.442E-04 0.457E-04 0.333E-04
   -.149E+02 0.147E+02 0.176E+02   0.149E+02 -.147E+02 -.179E+02   0.123E-01 -.218E-01 0.223E+00   -.245E-04 -.582E-04 0.376E-06
   -.224E+01 -.614E+00 0.167E+02   0.244E+01 0.635E+00 -.168E+02   -.179E+00 0.570E-01 0.131E+00   -.139E-04 0.462E-04 0.180E-04
   -.182E+02 0.239E+01 -.251E+01   0.183E+02 -.276E+01 0.242E+01   -.385E-01 0.263E+00 0.303E-01   -.246E-04 -.195E-04 -.178E-04
   -.204E+01 0.175E+02 0.278E+01   0.222E+01 -.173E+02 -.324E+01   -.167E+00 -.205E+00 0.338E+00   0.683E-05 -.481E-04 -.638E-04
   -.439E+01 0.127E+00 0.896E+00   0.511E+01 -.216E+00 -.103E+01   -.587E+00 0.131E+00 0.151E+00   0.216E-04 0.143E-04 -.132E-04
   -.331E+01 0.332E+01 -.117E+01   0.356E+01 -.386E+01 0.130E+01   -.280E+00 0.534E+00 -.162E+00   -.287E-04 0.268E-04 -.307E-04
 -----------------------------------------------------------------------------------------------
   -.242E+00 -.404E+01 0.717E+00   -.646E-12 0.764E-12 -.452E-12   0.197E+00 0.161E+01 -.466E+00   -.279E-03 -.214E-03 -.363E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38061      0.00551     -0.04686         0.047798      0.074116      0.110212
      8.08070      2.71982     -0.05375        -0.190258      0.112947      0.181658
      8.08554      0.00838      2.65137        -0.141607      0.034232     -0.052434
      0.02143      0.03899     10.71015         0.050968     -0.115584      0.039644
      2.69427      2.70563     -0.00129         0.031790      0.148214     -0.050102
      5.38153      5.40461      0.01134         0.058235      0.093361     -0.056803
      8.06914      8.08614     10.71656        -0.059800     -0.281481      0.070606
      2.68687      0.04377      2.67274         0.064053     -0.095123     -0.024700
      5.47509      2.61989      2.55857         0.110402      0.046229      0.056111
      8.04659      5.41374      2.67823         0.042934     -0.011251     -0.154627
      5.37385      0.03076      5.34334         0.060761      0.190574      0.074140
      8.03820      2.72291      5.33508        -0.120196     -0.088750      0.026341
      8.06314      0.03287      8.00376        -0.195578      0.097130     -0.053229
      0.00484      5.39941      0.00397         0.006331      0.132480      0.094577
      2.70623      8.08869      0.01684         0.050187     -0.158241     -0.029494
      0.00553      2.71787      2.65864        -0.020633      0.153863      0.027530
      2.62549      5.45027      2.64492         0.136952      0.138822      0.013512
      5.37469      8.07696      2.68286         0.006481     -0.100000     -0.123944
     -0.00834      0.02514      5.33267        -0.009746     -0.088981      0.031694
      2.58628      2.64307      5.45849         0.031065      0.064411     -0.073960
      5.40955      5.46594      5.42961         0.157735      0.096677      0.064371
      8.05401      8.08882      5.34494         0.084761     -0.125979     -0.015955
      2.69676      0.01811      8.04408         0.031650     -0.039573      0.081204
      5.37581      2.72013      8.02038        -0.013785     -0.082209      0.019169
      8.05923      5.39809      8.04328        -0.034615      0.171637      0.082783
      0.01651      8.08879      2.69365        -0.025342     -0.220340     -0.019734
      0.00469      5.41150      5.38199        -0.024593      0.098674     -0.089474
      2.69475      8.06913      5.38436        -0.150780      0.014269     -0.051101
     -0.01938      2.73366      8.05327         0.132136      0.073941     -0.119169
      2.67185      5.41714      8.07778         0.078978      0.031171     -0.066059
      5.37529      8.09409      8.05319        -0.049213     -0.222637      0.069245
      0.00802      8.09600      8.04777         0.075819     -0.225702     -0.033123
      9.34481      4.07170      4.01860         0.114457     -0.142408      0.016957
      1.29234      6.77661      4.09158        -0.067142      0.091641      0.039650
      1.31231      4.06280      6.76610        -0.086539     -0.091868     -0.036674
      6.76931      6.79216      3.98059         0.020959     -0.112573      0.053746
      9.39621      9.43132      3.98983        -0.016556      0.047279      0.115285
      1.33763      1.34485      4.01920        -0.074650     -0.100775     -0.046050
      6.76468      4.01223      6.76417        -0.038450      0.105088     -0.112806
      9.40893      6.74323      6.68868         0.038552      0.039829      0.120685
      1.34778      9.43501      6.70487        -0.023557     -0.009083      0.037831
      9.38993      4.06510      9.38293         0.049402     -0.053133     -0.015836
      1.35913      6.75514      9.42010        -0.055627     -0.064547     -0.165793
      1.31168      4.01482      1.30165        -0.022251     -0.087353     -0.052646
      4.02735      9.48693      4.02988        -0.010450      0.144009     -0.080927
      6.74578      1.32515      3.95591        -0.002610     -0.088470      0.051640
      3.99113      6.79402      6.82319         0.013934     -0.080662     -0.201891
      6.70369      9.45078      6.67348         0.069580      0.036134      0.045361
      9.36472      1.38170      6.64601         0.080665     -0.009870      0.114909
      4.02766      4.05723      9.36045        -0.034160     -0.081066      0.139565
      6.72048      6.74009      9.40186         0.036415     -0.009386      0.048964
      9.40197      9.43710      9.35889         0.018412      0.020563      0.042187
      1.36350      1.38796      9.37603        -0.016249     -0.037828      0.066666
      6.77127      4.02599      1.30636        -0.009616      0.070437     -0.080991
      9.38350      6.73997      1.34786        -0.018689      0.009051     -0.097659
      1.37124      9.44216      1.35485        -0.007652      0.152908     -0.063793
      4.00217      1.33902      6.70761         0.011563     -0.091832      0.065296
      4.03498      9.41994      9.38427         0.017346      0.070162      0.011321
      6.72548      1.38223      9.32512         0.007879     -0.066551      0.005362
      4.08399      6.78099      1.30853        -0.064275      0.014930      0.005586
      6.73595      9.41364      1.31451        -0.018467     -0.054546      0.014521
      9.40770      1.38272      1.28471         0.162322     -0.062376      0.091520
      4.06306      1.32548      1.30526        -0.144418     -0.032291     -0.025287
      6.74757      1.34754      1.27022        -0.002398     -0.072920     -0.033952
      9.41190      4.06988      1.34325        -0.012855     -0.121891     -0.043052
      9.40064      1.38120      3.96686         0.080719      0.003969      0.081478
      1.36735      1.37157      1.32932         0.005107     -0.010200      0.057639
      4.09273      4.00713      1.44715        -0.081112     -0.049524     -0.084625
      6.71585      6.71877      1.33439         0.043375      0.032943      0.012421
      9.43136      9.41722      1.31492        -0.094854      0.130073     -0.068574
      4.03565      1.61112      4.01379        -0.068564      0.008193     -0.028132
      6.54312      3.98753      3.97527         0.129888      0.160129      0.045118
      9.40728      6.73941      4.01861        -0.109734     -0.008199      0.023819
      6.68670      1.37702      6.64125        -0.004997     -0.012433      0.048175
      9.39827      4.06417      6.69825        -0.016078     -0.079765     -0.015429
      9.40790      1.38155      9.33346         0.029043     -0.059774      0.093392
      1.33115      6.77374      1.34855        -0.175485      0.062460     -0.219329
      4.04582      9.41743      1.34851        -0.018322      0.134293     -0.016614
      1.40308      4.02041      4.08331         0.063019     -0.148037     -0.005459
      4.00853      6.73618      4.05695         0.140673      0.161149     -0.038344
      6.70642      9.41112      4.00605         0.026225      0.152234      0.005434
      1.31914      1.37535      6.69581        -0.131650     -0.146576      0.166887
      3.95121      4.00237      6.56648         0.197168      0.106423      0.086329
      6.75719      6.79013      6.74754        -0.038459     -0.031839     -0.072842
      9.39871      9.42979      6.67298         0.009522      0.016269      0.088137
      4.05170      1.36997      9.37818        -0.105765      0.010910     -0.014889
      6.70406      4.06223      9.38847         0.004577     -0.054537     -0.004421
      9.41177      6.74805      9.38259        -0.031455      0.038305     -0.000227
      1.34885      9.41483      4.02263         0.046988      0.183353      0.007330
      1.34643      6.74004      6.74577        -0.045440      0.013738     -0.055894
      4.03688      9.42075      6.70111         0.008367      0.107378     -0.017084
      1.33692      4.06645      9.41003         0.054574     -0.066311     -0.050655
      4.03939      6.73746      9.43142        -0.011618     -0.054615     -0.068773
      6.72472      9.42249      9.36087         0.040171      0.074675      0.043364
      1.35966      9.43004      9.39586        -0.083646      0.077814     -0.056813
 -----------------------------------------------------------------------------------
    total drift:                               -0.070626     -0.369949      0.091300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.13401582 eV

  energy  without entropy=    -1021.13401582  energy(sigma->0) =    -1021.13401582

 d Force = 0.1907078E-01[-0.147E-02, 0.396E-01]  d Energy = 0.1925023E-01-0.179E-03
 d Force =-0.3796728E+01[-0.421E+01,-0.338E+01]  d Ewald  =-0.3796888E+01 0.160E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9670: real time      3.9688


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0340: real time      0.0837
    FEWALD:  cpu time      0.0050: real time      0.0050

 real space projection operators:
  total allocation   :      64513.75 KBytes
  max/ min on nodes  :       4806.56       3675.56

    ORTHCH:  cpu time      0.2130: real time      0.2130
     LOOP+:  cpu time    945.5754: real time    946.5683


--------------------------------------- Ionic step       36  -------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2706: real time      0.2707
    SETDIJ:  cpu time      3.6895: real time      3.6917
     EDDAV:  cpu time     25.9028: real time     25.9205
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.9421: real time     29.9621

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3899050E+00  (-0.2640712E+01)
 number of electron     761.9999989 magnetization      -0.0000000
 augmentation part      -16.2632199 magnetization       0.0114312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.29906358
  -exchange      EXHF   =      2069.53240936
  -V(xc)+E(xc)   XCENC  =      1528.29908152
  PAW double counting   =     61020.06073041   -60412.14159919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.11086876
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.74410984 eV

  energy without entropy =    -1020.74410984  energy(sigma->0) =    -1020.74410984
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2969
    SETDIJ:  cpu time      3.6974: real time      3.6997
     EDDAV:  cpu time     27.3238: real time     27.3424
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3811: real time     31.4190

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.4158552E+00  (-0.1843526E+00)
 number of electron     761.9999988 magnetization      -0.0000000
 augmentation part      -16.2570156 magnetization       0.0107315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10753.44387446
  -exchange      EXHF   =      2069.46854919
  -V(xc)+E(xc)   XCENC  =      1528.26019931
  PAW double counting   =     61023.52091613   -60415.59425822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4691.28669738
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.15996503 eV

  energy without entropy =    -1021.15996503  energy(sigma->0) =    -1021.15996503
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2956
    SETDIJ:  cpu time      3.6984: real time      3.7004
     EDDAV:  cpu time     27.6713: real time     27.6909
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7277: real time     31.7657

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.2746610E-01  (-0.1699815E-01)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2537210 magnetization       0.0091557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.18204117
  -exchange      EXHF   =      2069.67973838
  -V(xc)+E(xc)   XCENC  =      1528.29302756
  PAW double counting   =     61021.80935380   -60413.87682608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.82588401
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18743112 eV

  energy without entropy =    -1021.18743112  energy(sigma->0) =    -1021.18743112
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2862: real time      0.2968
    SETDIJ:  cpu time      3.6948: real time      3.6962
     EDDAV:  cpu time     28.0558: real time     28.0748
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0792
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1172: real time     32.1491

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.1960114E-02  (-0.3665909E-02)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2515321 magnetization       0.0082353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.68397936
  -exchange      EXHF   =      2069.67911401
  -V(xc)+E(xc)   XCENC  =      1528.31346136
  PAW double counting   =     61019.74826013   -60411.82356089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.33396667
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18547101 eV

  energy without entropy =    -1021.18547101  energy(sigma->0) =    -1021.18547101
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3120: real time      0.3283
    SETDIJ:  cpu time      3.6947: real time      3.6966
     EDDAV:  cpu time     27.7228: real time     27.7423
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8084: real time     31.8462

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.3041839E-03  (-0.1489193E-02)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2509841 magnetization       0.0080438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.77898502
  -exchange      EXHF   =      2069.64204441
  -V(xc)+E(xc)   XCENC  =      1528.31291659
  PAW double counting   =     61018.66747015   -60410.76267753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.18174419
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18577519 eV

  energy without entropy =    -1021.18577519  energy(sigma->0) =    -1021.18577519
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2950: real time      0.2956
    SETDIJ:  cpu time      3.6971: real time      3.6986
     EDDAV:  cpu time     28.2506: real time     28.2693
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3218: real time     32.3425

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.7943845E-04  (-0.5193674E-03)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2501240 magnetization       0.0080548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.86671709
  -exchange      EXHF   =      2069.65920507
  -V(xc)+E(xc)   XCENC  =      1528.31492430
  PAW double counting   =     61017.86378886   -60409.97398241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09827376
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18585463 eV

  energy without entropy =    -1021.18585463  energy(sigma->0) =    -1021.18585463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2835: real time      0.2973
    SETDIJ:  cpu time      3.6935: real time      3.6954
     EDDAV:  cpu time     28.0958: real time     28.1146
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1519: real time     32.1863

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.1262652E-03  (-0.2151929E-03)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2503422 magnetization       0.0078823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.91021501
  -exchange      EXHF   =      2069.65526088
  -V(xc)+E(xc)   XCENC  =      1528.31497847
  PAW double counting   =     61017.31559505   -60409.43546016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.04134054
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18598090 eV

  energy without entropy =    -1021.18598090  energy(sigma->0) =    -1021.18598090
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2968
    SETDIJ:  cpu time      3.7337: real time      3.7356
     EDDAV:  cpu time     28.4296: real time     28.4481
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.5227: real time     32.5602

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.5105876E-04  (-0.7936047E-04)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2507194 magnetization       0.0077895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.93925781
  -exchange      EXHF   =      2069.65568924
  -V(xc)+E(xc)   XCENC  =      1528.31559486
  PAW double counting   =     61016.95138934   -60409.07564075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.00900724
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18603196 eV

  energy without entropy =    -1021.18603196  energy(sigma->0) =    -1021.18603196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2967
    SETDIJ:  cpu time      3.6871: real time      3.6882
     EDDAV:  cpu time     28.0994: real time     28.1187
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0770
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1443: real time     32.1827

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) :-0.2667333E-04  (-0.3643129E-04)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2509806 magnetization       0.0075696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.93733804
  -exchange      EXHF   =      2069.65030008
  -V(xc)+E(xc)   XCENC  =      1528.31521620
  PAW double counting   =     61016.69927088   -60408.82482767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.00388047
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18605863 eV

  energy without entropy =    -1021.18605863  energy(sigma->0) =    -1021.18605863
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2964
    SETDIJ:  cpu time      3.6901: real time      3.6918
     EDDAV:  cpu time     28.2141: real time     28.2338
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0918: real time      0.0918
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2773: real time     32.3160

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.1209683E-04  (-0.1566796E-04)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2508337 magnetization       0.0074460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.94030555
  -exchange      EXHF   =      2069.65277272
  -V(xc)+E(xc)   XCENC  =      1528.31570830
  PAW double counting   =     61016.56720757   -60408.69305548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.00359869
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18607073 eV

  energy without entropy =    -1021.18607073  energy(sigma->0) =    -1021.18607073
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2962: real time      0.2964
    SETDIJ:  cpu time      3.6967: real time      3.6984
     EDDAV:  cpu time     27.6448: real time     27.6650
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7166: real time     31.7387

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.7215234E-05  (-0.7586802E-05)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2507873 magnetization       0.0073374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.93405034
  -exchange      EXHF   =      2069.65058444
  -V(xc)+E(xc)   XCENC  =      1528.31545002
  PAW double counting   =     61016.47079476   -60408.59735562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.00670161
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18607794 eV

  energy without entropy =    -1021.18607794  energy(sigma->0) =    -1021.18607794
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2961
    SETDIJ:  cpu time      3.6874: real time      3.6894
     EDDAV:  cpu time     26.7655: real time     26.7829
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0780: real time      0.0785
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8124: real time     30.8490

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.4210826E-05  (-0.3932091E-05)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2506734 magnetization       0.0072629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.93567780
  -exchange      EXHF   =      2069.65253081
  -V(xc)+E(xc)   XCENC  =      1528.31565803
  PAW double counting   =     61016.43175545   -60408.55900022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.00654882
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18608215 eV

  energy without entropy =    -1021.18608215  energy(sigma->0) =    -1021.18608215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2955
    SETDIJ:  cpu time      3.6929: real time      3.6950
     EDDAV:  cpu time     26.6503: real time     26.6688
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.7177: real time     30.7383

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.3029688E-05  (-0.2445824E-05)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2505586 magnetization       0.0071970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.93740663
  -exchange      EXHF   =      2069.65240648
  -V(xc)+E(xc)   XCENC  =      1528.31574006
  PAW double counting   =     61016.39347892   -60408.52134068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.00416375
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18608518 eV

  energy without entropy =    -1021.18608518  energy(sigma->0) =    -1021.18608518
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2847: real time      0.2985
    SETDIJ:  cpu time      3.6902: real time      3.6916
     EDDAV:  cpu time     25.9116: real time     25.9306
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.9656: real time     29.9998

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.2300815E-05  (-0.1567979E-05)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2505419 magnetization       0.0071419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.93747623
  -exchange      EXHF   =      2069.65205306
  -V(xc)+E(xc)   XCENC  =      1528.31573438
  PAW double counting   =     61016.38595234   -60408.51439144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.00316000
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18608748 eV

  energy without entropy =    -1021.18608748  energy(sigma->0) =    -1021.18608748
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2841: real time      0.2959
    SETDIJ:  cpu time      3.7010: real time      3.7024
     EDDAV:  cpu time     25.3905: real time     25.4081
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.4555: real time     29.4863

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1972128E-05  (-0.1194040E-05)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2505023 magnetization       0.0070984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.93781793
  -exchange      EXHF   =      2069.65215511
  -V(xc)+E(xc)   XCENC  =      1528.31576702
  PAW double counting   =     61016.38333162   -60408.51210342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.00262227
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18608945 eV

  energy without entropy =    -1021.18608945  energy(sigma->0) =    -1021.18608945
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2953
    SETDIJ:  cpu time      3.6853: real time      3.6872
     EDDAV:  cpu time     25.5737: real time     25.5904
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.6216: real time     29.6529

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1838424E-05  (-0.1060604E-05)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504746 magnetization       0.0070628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.93828010
  -exchange      EXHF   =      2069.65219083
  -V(xc)+E(xc)   XCENC  =      1528.31580890
  PAW double counting   =     61016.38427867   -60408.51331584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.00197415
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18609129 eV

  energy without entropy =    -1021.18609129  energy(sigma->0) =    -1021.18609129
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2954
    SETDIJ:  cpu time      3.6883: real time      3.6896
     EDDAV:  cpu time     25.2613: real time     25.2790
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3082: real time     29.3428

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1735365E-05  (-0.9641456E-06)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504487 magnetization       0.0070324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.93867152
  -exchange      EXHF   =      2069.65222111
  -V(xc)+E(xc)   XCENC  =      1528.31584743
  PAW double counting   =     61016.38633784   -60408.51558979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.00143851
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18609303 eV

  energy without entropy =    -1021.18609303  energy(sigma->0) =    -1021.18609303
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  18)  ---------------------------------------


    POTLOK:  cpu time      0.3022: real time      0.3023
    SETDIJ:  cpu time      3.6965: real time      3.6983
     EDDAV:  cpu time     25.1951: real time     25.2122
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.2726: real time     29.2917

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1637517E-05  (-0.8888907E-06)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504434 magnetization       0.0070081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.93909007
  -exchange      EXHF   =      2069.65225374
  -V(xc)+E(xc)   XCENC  =      1528.31587892
  PAW double counting   =     61016.38890201   -60408.51833477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.00090489
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18609467 eV

  energy without entropy =    -1021.18609467  energy(sigma->0) =    -1021.18609467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2849: real time      0.3043
    SETDIJ:  cpu time      3.7005: real time      3.7023
     EDDAV:  cpu time     25.2165: real time     25.2326
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.2809: real time     29.3182

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1559863E-05  (-0.8382313E-06)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504311 magnetization       0.0069871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.93945720
  -exchange      EXHF   =      2069.65226953
  -V(xc)+E(xc)   XCENC  =      1528.31589733
  PAW double counting   =     61016.39047052   -60408.52002329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.00045351
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18609623 eV

  energy without entropy =    -1021.18609623  energy(sigma->0) =    -1021.18609623
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2896: real time      0.3028
    SETDIJ:  cpu time      3.6912: real time      3.6924
     EDDAV:  cpu time     25.1474: real time     25.1628
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.2071: real time     29.2369

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1474623E-05  (-0.7793209E-06)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504327 magnetization       0.0069696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.93968414
  -exchange      EXHF   =      2069.65225826
  -V(xc)+E(xc)   XCENC  =      1528.31590871
  PAW double counting   =     61016.39190939   -60408.52155313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.00013719
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18609770 eV

  energy without entropy =    -1021.18609770  energy(sigma->0) =    -1021.18609770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  21)  ---------------------------------------


    POTLOK:  cpu time      0.2865: real time      0.3021
    SETDIJ:  cpu time      3.6942: real time      3.6958
     EDDAV:  cpu time     25.1370: real time     25.1524
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1976: real time     29.2303

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1406551E-05  (-0.7414597E-06)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504273 magnetization       0.0069597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.93986610
  -exchange      EXHF   =      2069.65227119
  -V(xc)+E(xc)   XCENC  =      1528.31591562
  PAW double counting   =     61016.39278867   -60408.52247989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.99992901
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18609911 eV

  energy without entropy =    -1021.18609911  energy(sigma->0) =    -1021.18609911
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  22)  ---------------------------------------


    POTLOK:  cpu time      0.2894: real time      0.3014
    SETDIJ:  cpu time      3.6962: real time      3.6980
     EDDAV:  cpu time     25.0963: real time     25.1149
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.1617: real time     29.1941

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1344150E-05  (-0.7020128E-06)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504285 magnetization       0.0069480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.94000556
  -exchange      EXHF   =      2069.65227159
  -V(xc)+E(xc)   XCENC  =      1528.31592395
  PAW double counting   =     61016.39346865   -60408.52319852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.99976096
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18610045 eV

  energy without entropy =    -1021.18610045  energy(sigma->0) =    -1021.18610045
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  23)  ---------------------------------------


    POTLOK:  cpu time      0.3012: real time      0.3013
    SETDIJ:  cpu time      3.6969: real time      3.6987
     EDDAV:  cpu time     25.0802: real time     25.0976
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.1574: real time     29.1768

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1280191E-05  (-0.6660508E-06)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504273 magnetization       0.0069389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.94012424
  -exchange      EXHF   =      2069.65228231
  -V(xc)+E(xc)   XCENC  =      1528.31592614
  PAW double counting   =     61016.39378706   -60408.52353406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.99963933
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18610173 eV

  energy without entropy =    -1021.18610173  energy(sigma->0) =    -1021.18610173
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  24)  ---------------------------------------


    POTLOK:  cpu time      0.2861: real time      0.3028
    SETDIJ:  cpu time      3.6971: real time      3.6984
     EDDAV:  cpu time     25.0112: real time     25.0285
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.0739: real time     29.1093

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1224134E-05  (-0.6364745E-06)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504261 magnetization       0.0069274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.94023362
  -exchange      EXHF   =      2069.65229006
  -V(xc)+E(xc)   XCENC  =      1528.31593004
  PAW double counting   =     61016.39402865   -60408.52379047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.99952802
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18610296 eV

  energy without entropy =    -1021.18610296  energy(sigma->0) =    -1021.18610296
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  25)  ---------------------------------------


    POTLOK:  cpu time      0.3017: real time      0.3023
    SETDIJ:  cpu time      3.6985: real time      3.6999
     EDDAV:  cpu time     25.0775: real time     25.0948
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.1571: real time     29.1765

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.1169574E-05  (-0.6080495E-06)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504237 magnetization       0.0069234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.94032018
  -exchange      EXHF   =      2069.65229506
  -V(xc)+E(xc)   XCENC  =      1528.31592930
  PAW double counting   =     61016.39437550   -60408.52414536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.99943884
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18610413 eV

  energy without entropy =    -1021.18610413  energy(sigma->0) =    -1021.18610413
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  26)  ---------------------------------------


    POTLOK:  cpu time      0.2927: real time      0.2960
    SETDIJ:  cpu time      3.6958: real time      3.6971
     EDDAV:  cpu time     25.0240: real time     25.0420
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.0924: real time     29.1151

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1120973E-05  (-0.5806693E-06)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504255 magnetization       0.0069161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.94039133
  -exchange      EXHF   =      2069.65229828
  -V(xc)+E(xc)   XCENC  =      1528.31593340
  PAW double counting   =     61016.39473898   -60408.52452211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.99936287
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18610525 eV

  energy without entropy =    -1021.18610525  energy(sigma->0) =    -1021.18610525
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  27)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2957
    SETDIJ:  cpu time      3.6933: real time      3.6951
     EDDAV:  cpu time     24.9663: real time     24.9840
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.0191: real time     29.0546

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1069094E-05  (-0.5537082E-06)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504256 magnetization       0.0069116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.94045611
  -exchange      EXHF   =      2069.65230490
  -V(xc)+E(xc)   XCENC  =      1528.31593222
  PAW double counting   =     61016.39505927   -60408.52484424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.99930275
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18610632 eV

  energy without entropy =    -1021.18610632  energy(sigma->0) =    -1021.18610632
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  28)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2946
    SETDIJ:  cpu time      3.6938: real time      3.6956
     EDDAV:  cpu time     25.0646: real time     25.0817
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.1179: real time     29.1509

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1024493E-05  (-0.5278317E-06)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504279 magnetization       0.0069065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.94051450
  -exchange      EXHF   =      2069.65231071
  -V(xc)+E(xc)   XCENC  =      1528.31593364
  PAW double counting   =     61016.39523552   -60408.52502425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.99924887
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18610734 eV

  energy without entropy =    -1021.18610734  energy(sigma->0) =    -1021.18610734
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  29)  ---------------------------------------


    POTLOK:  cpu time      0.2961: real time      0.2962
    SETDIJ:  cpu time      3.6906: real time      3.6923
     EDDAV:  cpu time     24.9173: real time     24.9335
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     28.9053: real time     28.9232

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.9787991E-06  (-0.5063144E-06)
 number of electron     761.9999987 magnetization      -0.0000000
 augmentation part      -16.2504279 magnetization       0.0069065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55076.19775760
  -Hartree energ DENC   =    -10754.94057397
  -exchange      EXHF   =      2069.65231870
  -V(xc)+E(xc)   XCENC  =      1528.31593253
  PAW double counting   =     61016.39538180   -60408.52516755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.99920023
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18610832 eV

  energy without entropy =    -1021.18610832  energy(sigma->0) =    -1021.18610832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6773       2 -73.6430       3 -73.6627       4 -73.6726       5 -73.7693
       6 -73.6709       7 -73.6955       8 -73.7274       9 -73.5133      10 -73.6600
      11 -73.6702      12 -73.7279      13 -73.6494      14 -73.6269      15 -73.5831
      16 -73.7413      17 -69.8697      18 -73.6654      19 -73.6713      20 -73.5231
      21 -69.8184      22 -73.5750      23 -73.6724      24 -73.7197      25 -73.6274
      26 -73.5852      27 -73.6298      28 -73.6581      29 -73.6402      30 -73.6558
      31 -73.5832      32 -73.6731      33 -61.2796      34 -61.1449      35 -61.2947
      36 -61.1724      37 -61.3564      38 -61.3410      39 -61.1714      40 -61.2130
      41 -61.2662      42 -61.3857      43 -61.2357      44 -61.1874      45 -61.2958
      46 -61.3060      47 -61.1705      48 -61.1855      49 -61.2166      50 -61.2855
      51 -61.2397      52 -61.2329      53 -61.2474      54 -61.3240      55 -61.2370
      56 -61.1922      57 -61.2969      58 -61.3609      59 -61.2193      60 -61.1520
      61 -61.2796      62 -61.2565      63 -61.3490      64 -61.4698      65 -61.2251
      66 -61.2607      67 -61.3267      68 -61.1902      69 -61.2844      70 -61.2838
      71 -61.2489      72 -61.1510      73 -61.1655      74 -61.2757      75 -61.2076
      76 -61.2853      77 -61.2970      78 -61.2187      79 -61.1705      80 -61.0046
      81 -61.2043      82 -61.4714      83 -61.1466      84 -61.2635      85 -61.2842
      86 -61.2632      87 -61.2089      88 -61.3014      89 -61.2125      90 -61.2777
      91 -61.2072      92 -61.2313      93 -61.1724      94 -61.3026      95 -61.2774



 E-fermi :   7.9221     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9437987632

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5282      1.00000
      2     -30.3950      1.00000
      3     -30.3866      1.00000
      4     -30.3790      1.00000
      5     -30.3778      1.00000
      6     -30.3706      1.00000
      7     -30.3402      1.00000
      8     -30.3205      1.00000
      9     -30.3135      1.00000
     10     -30.3056      1.00000
     11     -30.2993      1.00000
     12     -30.2964      1.00000
     13     -30.2918      1.00000
     14     -30.2865      1.00000
     15     -30.2843      1.00000
     16     -30.2807      1.00000
     17     -30.2732      1.00000
     18     -30.2681      1.00000
     19     -30.2648      1.00000
     20     -30.2625      1.00000
     21     -30.2525      1.00000
     22     -30.2231      1.00000
     23     -30.2131      1.00000
     24     -30.2064      1.00000
     25     -30.2017      1.00000
     26     -30.1921      1.00000
     27     -30.1881      1.00000
     28     -30.1776      1.00000
     29     -30.1767      1.00000
     30     -30.1586      1.00000
     31     -28.3499      1.00000
     32     -27.9548      1.00000
     33     -16.0994      1.00000
     34     -16.0421      1.00000
     35     -16.0411      1.00000
     36     -15.7700      1.00000
     37     -15.7002      1.00000
     38     -15.6857      1.00000
     39     -15.6772      1.00000
     40     -15.4112      1.00000
     41     -15.3035      1.00000
     42     -15.2999      1.00000
     43     -15.2917      1.00000
     44     -15.2758      1.00000
     45     -15.2596      1.00000
     46     -15.2365      1.00000
     47     -15.2348      1.00000
     48     -15.2262      1.00000
     49     -15.2075      1.00000
     50     -15.1705      1.00000
     51     -15.1676      1.00000
     52     -15.1595      1.00000
     53     -15.1537      1.00000
     54     -15.1492      1.00000
     55     -15.1438      1.00000
     56     -15.1383      1.00000
     57     -15.1308      1.00000
     58     -15.1256      1.00000
     59     -15.1110      1.00000
     60     -15.1082      1.00000
     61     -15.0994      1.00000
     62     -15.0913      1.00000
     63     -15.0742      1.00000
     64     -15.0247      1.00000
     65     -15.0107      1.00000
     66     -14.9249      1.00000
     67     -14.8973      1.00000
     68     -14.8638      1.00000
     69     -14.5963      1.00000
     70     -14.4510      1.00000
     71     -14.4381      1.00000
     72     -14.4250      1.00000
     73     -14.3760      1.00000
     74     -14.3490      1.00000
     75     -14.3430      1.00000
     76     -14.3081      1.00000
     77     -14.2710      1.00000
     78     -14.2647      1.00000
     79     -14.2483      1.00000
     80     -14.2385      1.00000
     81     -13.8495      1.00000
     82     -13.2828      1.00000
     83     -13.1804      1.00000
     84     -13.1788      1.00000
     85     -13.1620      1.00000
     86     -13.1555      1.00000
     87     -13.1208      1.00000
     88     -13.1168      1.00000
     89     -12.9875      1.00000
     90     -12.7898      1.00000
     91     -12.7750      1.00000
     92     -12.7540      1.00000
     93     -12.7409      1.00000
     94     -12.7349      1.00000
     95     -12.3505      1.00000
     96     -12.0652      1.00000
     97     -12.0533      1.00000
     98     -12.0407      1.00000
     99     -12.0380      1.00000
    100     -12.0345      1.00000
    101     -12.0296      1.00000
    102     -12.0026      1.00000
    103     -11.9704      1.00000
    104     -11.9628      1.00000
    105     -11.9486      1.00000
    106     -11.8999      1.00000
    107     -11.8805      1.00000
    108     -11.7047      1.00000
    109     -11.6997      1.00000
    110     -11.6955      1.00000
    111     -11.6864      1.00000
    112     -11.6788      1.00000
    113     -11.6730      1.00000
    114     -11.6638      1.00000
    115     -11.6590      1.00000
    116     -11.6555      1.00000
    117     -11.6401      1.00000
    118     -11.6383      1.00000
    119     -11.6286      1.00000
    120     -11.6189      1.00000
    121     -11.6149      1.00000
    122     -11.6115      1.00000
    123     -11.6085      1.00000
    124     -11.6027      1.00000
    125     -11.5972      1.00000
    126     -11.5932      1.00000
    127     -11.5898      1.00000
    128     -11.5883      1.00000
    129     -11.5874      1.00000
    130     -11.5819      1.00000
    131     -11.5759      1.00000
    132     -11.5703      1.00000
    133     -11.5603      1.00000
    134     -11.3921      1.00000
    135     -11.3841      1.00000
    136     -11.3453      1.00000
    137     -11.3312      1.00000
    138     -11.0420      1.00000
    139     -10.9921      1.00000
    140     -10.9283      1.00000
    141     -10.9222      1.00000
    142     -10.6926      1.00000
    143     -10.3949      1.00000
    144     -10.0813      1.00000
    145     -10.0752      1.00000
    146     -10.0531      1.00000
    147     -10.0234      1.00000
    148     -10.0129      1.00000
    149      -9.9791      1.00000
    150      -9.9583      1.00000
    151      -9.9333      1.00000
    152      -9.9314      1.00000
    153      -9.9129      1.00000
    154      -9.8519      1.00000
    155      -9.6514      1.00000
    156      -9.6023      1.00000
    157      -9.5747      1.00000
    158      -9.5644      1.00000
    159      -9.5488      1.00000
    160      -9.5183      1.00000
    161      -9.5112      1.00000
    162      -9.5064      1.00000
    163      -9.5030      1.00000
    164      -9.4590      1.00000
    165      -9.4331      1.00000
    166      -9.4131      1.00000
    167      -9.4084      1.00000
    168      -9.3732      1.00000
    169      -9.3661      1.00000
    170      -9.3469      1.00000
    171      -9.2905      1.00000
    172      -9.2817      1.00000
    173      -9.2771      1.00000
    174      -9.2529      1.00000
    175      -9.2414      1.00000
    176      -9.2194      1.00000
    177      -9.2080      1.00000
    178      -9.1631      1.00000
    179      -9.0286      1.00000
    180      -9.0216      1.00000
    181      -9.0086      1.00000
    182      -8.8831      1.00000
    183      -8.8647      1.00000
    184      -8.7861      1.00000
    185      -8.6072      1.00000
    186      -8.4280      1.00000
    187      -8.4209      1.00000
    188      -8.4108      1.00000
    189      -7.7818      1.00000
    190      -7.6785      1.00000
    191      -7.6705      1.00000
    192       0.2607      1.00000
    193       0.2628      1.00000
    194       0.2694      1.00000
    195       0.2702      1.00000
    196       0.2770      1.00000
    197       0.2880      1.00000
    198       1.1692      1.00000
    199       1.1873      1.00000
    200       1.1907      1.00000
    201       1.2035      1.00000
    202       1.2194      1.00000
    203       1.2526      1.00000
    204       1.2533      1.00000
    205       1.2562      1.00000
    206       1.2608      1.00000
    207       1.2662      1.00000
    208       1.2939      1.00000
    209       1.3170      1.00000
    210       1.3265      1.00000
    211       1.3313      1.00000
    212       1.3428      1.00000
    213       1.3471      1.00000
    214       1.3547      1.00000
    215       1.3608      1.00000
    216       1.3771      1.00000
    217       1.3789      1.00000
    218       1.3850      1.00000
    219       1.4026      1.00000
    220       1.4287      1.00000
    221       1.4615      1.00000
    222       1.4626      1.00000
    223       1.4709      1.00000
    224       1.5860      1.00000
    225       1.5966      1.00000
    226       1.6108      1.00000
    227       1.6220      1.00000
    228       1.6298      1.00000
    229       1.6352      1.00000
    230       1.6445      1.00000
    231       1.6469      1.00000
    232       1.6704      1.00000
    233       1.6805      1.00000
    234       1.6821      1.00000
    235       1.6871      1.00000
    236       1.6951      1.00000
    237       1.6993      1.00000
    238       1.7159      1.00000
    239       1.7184      1.00000
    240       1.7243      1.00000
    241       1.7338      1.00000
    242       1.7380      1.00000
    243       1.7468      1.00000
    244       1.7980      1.00000
    245       1.8164      1.00000
    246       1.8252      1.00000
    247       1.8606      1.00000
    248       1.8712      1.00000
    249       1.9002      1.00000
    250       1.9163      1.00000
    251       1.9769      1.00000
    252       1.9821      1.00000
    253       2.0095      1.00000
    254       2.0161      1.00000
    255       2.0296      1.00000
    256       2.0400      1.00000
    257       2.0982      1.00000
    258       2.1064      1.00000
    259       2.1316      1.00000
    260       2.1512      1.00000
    261       2.1875      1.00000
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    263       2.2390      1.00000
    264       2.2466      1.00000
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    267       2.4994      1.00000
    268       2.5065      1.00000
    269       2.5128      1.00000
    270       2.5182      1.00000
    271       2.5198      1.00000
    272       2.5360      1.00000
    273       2.5519      1.00000
    274       2.5720      1.00000
    275       2.6730      1.00000
    276       2.6975      1.00000
    277       2.7022      1.00000
    278       2.8808      1.00000
    279       2.9667      1.00000
    280       2.9809      1.00000
    281       2.9862      1.00000
    282       3.0074      1.00000
    283       3.0139      1.00000
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    285       3.0452      1.00000
    286       3.0686      1.00000
    287       3.0909      1.00000
    288       3.1243      1.00000
    289       3.1323      1.00000
    290       3.1401      1.00000
    291       3.1661      1.00000
    292       3.1806      1.00000
    293       3.1939      1.00000
    294       3.1953      1.00000
    295       3.2275      1.00000
    296       3.2333      1.00000
    297       3.2488      1.00000
    298       3.2690      1.00000
    299       3.2762      1.00000
    300       3.2851      1.00000
    301       3.2973      1.00000
    302       3.3056      1.00000
    303       3.3130      1.00000
    304       3.3240      1.00000
    305       3.3337      1.00000
    306       3.3377      1.00000
    307       3.3421      1.00000
    308       3.3586      1.00000
    309       3.3643      1.00000
    310       3.3744      1.00000
    311       3.3849      1.00000
    312       3.3945      1.00000
    313       3.4439      1.00000
    314       3.4513      1.00000
    315       3.4586      1.00000
    316       3.4635      1.00000
    317       3.4749      1.00000
    318       3.5208      1.00000
    319       3.5288      1.00000
    320       3.5303      1.00000
    321       3.5539      1.00000
    322       3.5847      1.00000
    323       3.5972      1.00000
    324       3.6075      1.00000
    325       3.6198      1.00000
    326       3.6257      1.00000
    327       3.6701      1.00000
    328       3.7223      1.00000
    329       3.7247      1.00000
    330       3.7301      1.00000
    331       3.7504      1.00000
    332       3.7884      1.00000
    333       3.7966      1.00000
    334       3.8076      1.00000
    335       3.8414      1.00000
    336       3.8458      1.00000
    337       3.8581      1.00000
    338       3.8689      1.00000
    339       3.8781      1.00000
    340       3.8811      1.00000
    341       3.8863      1.00000
    342       3.9035      1.00000
    343       3.9101      1.00000
    344       3.9118      1.00000
    345       3.9160      1.00000
    346       3.9178      1.00000
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    349       3.9516      1.00000
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    352       4.0026      1.00000
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    354       4.0967      1.00000
    355       4.1041      1.00000
    356       4.1157      1.00000
    357       4.3167      1.00000
    358       4.3587      1.00000
    359       4.3914      1.00000
    360       4.4032      1.00000
    361       4.4086      1.00000
    362       4.4258      1.00000
    363       4.4449      1.00000
    364       4.4542      1.00000
    365       4.4611      1.00000
    366       4.4683      1.00000
    367       4.4727      1.00000
    368       4.4895      1.00000
    369       4.6406      1.00000
    370       4.6467      1.00000
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    377       4.7560      1.00000
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    381       7.6955      1.00000
    382       8.4649      0.00000
    383       8.4674      0.00000
    384       8.4814      0.00000
    385       8.4948      0.00000
    386       8.5495      0.00000
    387       8.5660      0.00000
    388       8.5707      0.00000
    389       8.5714      0.00000
    390       8.5767      0.00000
    391       8.5911      0.00000
    392       8.6218      0.00000
    393       8.6272      0.00000
    394       8.6386      0.00000
    395       8.6387      0.00000
    396       8.6426      0.00000
    397       8.6483      0.00000
    398       8.6489      0.00000
    399       8.6503      0.00000
    400       8.6537      0.00000
    401       8.6560      0.00000
    402       8.6617      0.00000
    403       8.6688      0.00000
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    411       8.7390      0.00000
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    413       8.7572      0.00000
    414       8.7655      0.00000
    415       8.7694      0.00000
    416       8.7706      0.00000
    417       8.7716      0.00000
    418       8.7773      0.00000
    419       8.7774      0.00000
    420       8.7785      0.00000
    421       8.7803      0.00000
    422       8.7824      0.00000
    423       8.7848      0.00000
    424       8.7881      0.00000
    425       8.7903      0.00000
    426       8.7908      0.00000
    427       8.7923      0.00000
    428       8.7955      0.00000
    429       8.8010      0.00000
    430       8.8034      0.00000
    431       8.8130      0.00000
    432       8.8141      0.00000
    433       8.8203      0.00000
    434       8.8244      0.00000
    435       8.8275      0.00000
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    437       8.8375      0.00000
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    441       8.8632      0.00000
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    443       8.8671      0.00000
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    446       8.8814      0.00000
    447       8.8852      0.00000
    448       8.8886      0.00000
    449       8.8944      0.00000
    450       8.9028      0.00000
    451       8.9045      0.00000
    452       8.9298      0.00000
    453       8.9395      0.00000
    454       8.9469      0.00000
    455       8.9536      0.00000
    456       8.9615      0.00000
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    458       8.9711      0.00000
    459       8.9720      0.00000
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    461       8.9769      0.00000
    462       8.9791      0.00000
    463       8.9818      0.00000
    464       8.9845      0.00000
 Fermi energy:         7.9220949609

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5284      1.00000
      2     -30.3952      1.00000
      3     -30.3867      1.00000
      4     -30.3792      1.00000
      5     -30.3778      1.00000
      6     -30.3709      1.00000
      7     -30.3402      1.00000
      8     -30.3207      1.00000
      9     -30.3135      1.00000
     10     -30.3055      1.00000
     11     -30.2992      1.00000
     12     -30.2965      1.00000
     13     -30.2917      1.00000
     14     -30.2868      1.00000
     15     -30.2840      1.00000
     16     -30.2808      1.00000
     17     -30.2725      1.00000
     18     -30.2679      1.00000
     19     -30.2660      1.00000
     20     -30.2626      1.00000
     21     -30.2520      1.00000
     22     -30.2235      1.00000
     23     -30.2127      1.00000
     24     -30.2067      1.00000
     25     -30.2018      1.00000
     26     -30.1929      1.00000
     27     -30.1887      1.00000
     28     -30.1774      1.00000
     29     -30.1761      1.00000
     30     -30.1580      1.00000
     31     -28.3826      1.00000
     32     -27.9194      1.00000
     33     -16.0995      1.00000
     34     -16.0421      1.00000
     35     -16.0412      1.00000
     36     -15.7700      1.00000
     37     -15.7002      1.00000
     38     -15.6858      1.00000
     39     -15.6773      1.00000
     40     -15.4114      1.00000
     41     -15.3039      1.00000
     42     -15.3000      1.00000
     43     -15.2916      1.00000
     44     -15.2762      1.00000
     45     -15.2594      1.00000
     46     -15.2364      1.00000
     47     -15.2348      1.00000
     48     -15.2263      1.00000
     49     -15.2076      1.00000
     50     -15.1704      1.00000
     51     -15.1676      1.00000
     52     -15.1595      1.00000
     53     -15.1540      1.00000
     54     -15.1487      1.00000
     55     -15.1439      1.00000
     56     -15.1383      1.00000
     57     -15.1311      1.00000
     58     -15.1256      1.00000
     59     -15.1110      1.00000
     60     -15.1083      1.00000
     61     -15.0989      1.00000
     62     -15.0914      1.00000
     63     -15.0751      1.00000
     64     -15.0245      1.00000
     65     -15.0110      1.00000
     66     -14.9289      1.00000
     67     -14.8934      1.00000
     68     -14.8634      1.00000
     69     -14.5971      1.00000
     70     -14.4511      1.00000
     71     -14.4381      1.00000
     72     -14.4253      1.00000
     73     -14.3762      1.00000
     74     -14.3489      1.00000
     75     -14.3431      1.00000
     76     -14.3072      1.00000
     77     -14.2757      1.00000
     78     -14.2686      1.00000
     79     -14.2434      1.00000
     80     -14.2346      1.00000
     81     -13.8497      1.00000
     82     -13.2828      1.00000
     83     -13.1806      1.00000
     84     -13.1793      1.00000
     85     -13.1615      1.00000
     86     -13.1559      1.00000
     87     -13.1204      1.00000
     88     -13.1165      1.00000
     89     -12.9873      1.00000
     90     -12.7899      1.00000
     91     -12.7755      1.00000
     92     -12.7536      1.00000
     93     -12.7409      1.00000
     94     -12.7346      1.00000
     95     -12.3506      1.00000
     96     -12.0653      1.00000
     97     -12.0533      1.00000
     98     -12.0418      1.00000
     99     -12.0386      1.00000
    100     -12.0338      1.00000
    101     -12.0288      1.00000
    102     -12.0027      1.00000
    103     -11.9709      1.00000
    104     -11.9633      1.00000
    105     -11.9479      1.00000
    106     -11.8991      1.00000
    107     -11.8814      1.00000
    108     -11.7047      1.00000
    109     -11.6997      1.00000
    110     -11.6956      1.00000
    111     -11.6862      1.00000
    112     -11.6788      1.00000
    113     -11.6730      1.00000
    114     -11.6637      1.00000
    115     -11.6592      1.00000
    116     -11.6555      1.00000
    117     -11.6401      1.00000
    118     -11.6382      1.00000
    119     -11.6288      1.00000
    120     -11.6190      1.00000
    121     -11.6152      1.00000
    122     -11.6116      1.00000
    123     -11.6088      1.00000
    124     -11.6031      1.00000
    125     -11.5976      1.00000
    126     -11.5933      1.00000
    127     -11.5895      1.00000
    128     -11.5878      1.00000
    129     -11.5875      1.00000
    130     -11.5816      1.00000
    131     -11.5759      1.00000
    132     -11.5698      1.00000
    133     -11.5602      1.00000
    134     -11.3921      1.00000
    135     -11.3854      1.00000
    136     -11.3494      1.00000
    137     -11.3274      1.00000
    138     -11.0490      1.00000
    139     -10.9948      1.00000
    140     -10.9257      1.00000
    141     -10.9189      1.00000
    142     -10.6955      1.00000
    143     -10.3953      1.00000
    144     -10.0814      1.00000
    145     -10.0751      1.00000
    146     -10.0531      1.00000
    147     -10.0235      1.00000
    148     -10.0119      1.00000
    149      -9.9803      1.00000
    150      -9.9578      1.00000
    151      -9.9370      1.00000
    152      -9.9350      1.00000
    153      -9.9058      1.00000
    154      -9.8483      1.00000
    155      -9.6525      1.00000
    156      -9.6030      1.00000
    157      -9.5777      1.00000
    158      -9.5581      1.00000
    159      -9.5491      1.00000
    160      -9.5174      1.00000
    161      -9.5103      1.00000
    162      -9.5064      1.00000
    163      -9.5028      1.00000
    164      -9.4557      1.00000
    165      -9.4340      1.00000
    166      -9.4198      1.00000
    167      -9.4108      1.00000
    168      -9.3739      1.00000
    169      -9.3651      1.00000
    170      -9.3469      1.00000
    171      -9.2891      1.00000
    172      -9.2812      1.00000
    173      -9.2808      1.00000
    174      -9.2492      1.00000
    175      -9.2412      1.00000
    176      -9.2216      1.00000
    177      -9.2065      1.00000
    178      -9.1638      1.00000
    179      -9.0273      1.00000
    180      -9.0192      1.00000
    181      -9.0109      1.00000
    182      -8.8781      1.00000
    183      -8.8615      1.00000
    184      -8.7888      1.00000
    185      -8.6127      1.00000
    186      -8.4265      1.00000
    187      -8.4180      1.00000
    188      -8.4075      1.00000
    189      -7.7822      1.00000
    190      -7.6778      1.00000
    191      -7.6703      1.00000
    192       0.2603      1.00000
    193       0.2630      1.00000
    194       0.2694      1.00000
    195       0.2704      1.00000
    196       0.2770      1.00000
    197       0.2880      1.00000
    198       1.1693      1.00000
    199       1.1870      1.00000
    200       1.1909      1.00000
    201       1.2037      1.00000
    202       1.2193      1.00000
    203       1.2525      1.00000
    204       1.2532      1.00000
    205       1.2563      1.00000
    206       1.2605      1.00000
    207       1.2665      1.00000
    208       1.2939      1.00000
    209       1.3170      1.00000
    210       1.3267      1.00000
    211       1.3310      1.00000
    212       1.3431      1.00000
    213       1.3467      1.00000
    214       1.3543      1.00000
    215       1.3610      1.00000
    216       1.3771      1.00000
    217       1.3788      1.00000
    218       1.3851      1.00000
    219       1.4025      1.00000
    220       1.4280      1.00000
    221       1.4616      1.00000
    222       1.4633      1.00000
    223       1.4703      1.00000
    224       1.5860      1.00000
    225       1.5964      1.00000
    226       1.6109      1.00000
    227       1.6222      1.00000
    228       1.6290      1.00000
    229       1.6350      1.00000
    230       1.6452      1.00000
    231       1.6466      1.00000
    232       1.6703      1.00000
    233       1.6810      1.00000
    234       1.6825      1.00000
    235       1.6869      1.00000
    236       1.6953      1.00000
    237       1.6989      1.00000
    238       1.7156      1.00000
    239       1.7183      1.00000
    240       1.7244      1.00000
    241       1.7338      1.00000
    242       1.7381      1.00000
    243       1.7466      1.00000
    244       1.7980      1.00000
    245       1.8165      1.00000
    246       1.8248      1.00000
    247       1.8595      1.00000
    248       1.8718      1.00000
    249       1.9001      1.00000
    250       1.9160      1.00000
    251       1.9769      1.00000
    252       1.9823      1.00000
    253       2.0098      1.00000
    254       2.0159      1.00000
    255       2.0295      1.00000
    256       2.0399      1.00000
    257       2.0966      1.00000
    258       2.1056      1.00000
    259       2.1316      1.00000
    260       2.1521      1.00000
    261       2.1879      1.00000
    262       2.2002      1.00000
    263       2.2389      1.00000
    264       2.2472      1.00000
    265       2.2510      1.00000
    266       2.4912      1.00000
    267       2.4990      1.00000
    268       2.5066      1.00000
    269       2.5133      1.00000
    270       2.5178      1.00000
    271       2.5194      1.00000
    272       2.5363      1.00000
    273       2.5520      1.00000
    274       2.5720      1.00000
    275       2.6731      1.00000
    276       2.6975      1.00000
    277       2.7024      1.00000
    278       2.8808      1.00000
    279       2.9665      1.00000
    280       2.9809      1.00000
    281       2.9862      1.00000
    282       3.0075      1.00000
    283       3.0139      1.00000
    284       3.0346      1.00000
    285       3.0452      1.00000
    286       3.0684      1.00000
    287       3.0908      1.00000
    288       3.1218      1.00000
    289       3.1320      1.00000
    290       3.1426      1.00000
    291       3.1664      1.00000
    292       3.1806      1.00000
    293       3.1931      1.00000
    294       3.1953      1.00000
    295       3.2276      1.00000
    296       3.2343      1.00000
    297       3.2472      1.00000
    298       3.2696      1.00000
    299       3.2776      1.00000
    300       3.2858      1.00000
    301       3.2967      1.00000
    302       3.3060      1.00000
    303       3.3118      1.00000
    304       3.3223      1.00000
    305       3.3327      1.00000
    306       3.3377      1.00000
    307       3.3421      1.00000
    308       3.3588      1.00000
    309       3.3649      1.00000
    310       3.3745      1.00000
    311       3.3849      1.00000
    312       3.3951      1.00000
    313       3.4430      1.00000
    314       3.4513      1.00000
    315       3.4587      1.00000
    316       3.4641      1.00000
    317       3.4751      1.00000
    318       3.5214      1.00000
    319       3.5278      1.00000
    320       3.5297      1.00000
    321       3.5537      1.00000
    322       3.5855      1.00000
    323       3.5985      1.00000
    324       3.6077      1.00000
    325       3.6199      1.00000
    326       3.6253      1.00000
    327       3.6687      1.00000
    328       3.7230      1.00000
    329       3.7252      1.00000
    330       3.7298      1.00000
    331       3.7500      1.00000
    332       3.7887      1.00000
    333       3.7968      1.00000
    334       3.8079      1.00000
    335       3.8405      1.00000
    336       3.8469      1.00000
    337       3.8589      1.00000
    338       3.8687      1.00000
    339       3.8782      1.00000
    340       3.8811      1.00000
    341       3.8864      1.00000
    342       3.9043      1.00000
    343       3.9105      1.00000
    344       3.9131      1.00000
    345       3.9162      1.00000
    346       3.9165      1.00000
    347       3.9384      1.00000
    348       3.9456      1.00000
    349       3.9512      1.00000
    350       3.9862      1.00000
    351       3.9974      1.00000
    352       4.0046      1.00000
    353       4.0144      1.00000
    354       4.0968      1.00000
    355       4.1042      1.00000
    356       4.1152      1.00000
    357       4.3168      1.00000
    358       4.3583      1.00000
    359       4.3910      1.00000
    360       4.4032      1.00000
    361       4.4086      1.00000
    362       4.4252      1.00000
    363       4.4450      1.00000
    364       4.4531      1.00000
    365       4.4628      1.00000
    366       4.4695      1.00000
    367       4.4714      1.00000
    368       4.4894      1.00000
    369       4.6408      1.00000
    370       4.6468      1.00000
    371       4.6553      1.00000
    372       4.7121      1.00000
    373       4.7253      1.00000
    374       4.7288      1.00000
    375       4.7337      1.00000
    376       4.7487      1.00000
    377       4.7564      1.00000
    378       4.7740      1.00000
    379       4.7861      1.00000
    380       4.7872      1.00000
    381       7.6833      1.00000
    382       8.4638      0.00000
    383       8.4672      0.00000
    384       8.4816      0.00000
    385       8.4948      0.00000
    386       8.5492      0.00000
    387       8.5650      0.00000
    388       8.5706      0.00000
    389       8.5708      0.00000
    390       8.5759      0.00000
    391       8.5910      0.00000
    392       8.6216      0.00000
    393       8.6280      0.00000
    394       8.6378      0.00000
    395       8.6393      0.00000
    396       8.6421      0.00000
    397       8.6472      0.00000
    398       8.6496      0.00000
    399       8.6524      0.00000
    400       8.6539      0.00000
    401       8.6547      0.00000
    402       8.6618      0.00000
    403       8.6700      0.00000
    404       8.6734      0.00000
    405       8.6789      0.00000
    406       8.6860      0.00000
    407       8.6983      0.00000
    408       8.7035      0.00000
    409       8.7144      0.00000
    410       8.7179      0.00000
    411       8.7390      0.00000
    412       8.7450      0.00000
    413       8.7519      0.00000
    414       8.7653      0.00000
    415       8.7699      0.00000
    416       8.7703      0.00000
    417       8.7712      0.00000
    418       8.7768      0.00000
    419       8.7773      0.00000
    420       8.7776      0.00000
    421       8.7808      0.00000
    422       8.7827      0.00000
    423       8.7843      0.00000
    424       8.7885      0.00000
    425       8.7907      0.00000
    426       8.7911      0.00000
    427       8.7923      0.00000
    428       8.7961      0.00000
    429       8.8004      0.00000
    430       8.8034      0.00000
    431       8.8129      0.00000
    432       8.8140      0.00000
    433       8.8201      0.00000
    434       8.8245      0.00000
    435       8.8277      0.00000
    436       8.8302      0.00000
    437       8.8372      0.00000
    438       8.8442      0.00000
    439       8.8530      0.00000
    440       8.8581      0.00000
    441       8.8634      0.00000
    442       8.8650      0.00000
    443       8.8682      0.00000
    444       8.8764      0.00000
    445       8.8797      0.00000
    446       8.8833      0.00000
    447       8.8843      0.00000
    448       8.8884      0.00000
    449       8.8926      0.00000
    450       8.9035      0.00000
    451       8.9048      0.00000
    452       8.9291      0.00000
    453       8.9394      0.00000
    454       8.9465      0.00000
    455       8.9537      0.00000
    456       8.9616      0.00000
    457       8.9667      0.00000
    458       8.9705      0.00000
    459       8.9727      0.00000
    460       8.9743      0.00000
    461       8.9765      0.00000
    462       8.9792      0.00000
    463       8.9833      0.00000
    464       8.9905      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.759 -16.336   0.003   0.004   0.009  -0.002  -0.003  -0.006
-16.336   8.079  -0.002  -0.002  -0.005   0.001   0.002   0.004
  0.003  -0.002  10.598   0.003  -0.002  -5.315  -0.003   0.002
  0.004  -0.002   0.003  10.598   0.000  -0.003  -5.316   0.000
  0.009  -0.005  -0.002   0.000  10.597   0.002   0.000  -5.316
 -0.002   0.001  -5.315  -0.003   0.002  14.042   0.002  -0.002
 -0.003   0.002  -0.003  -5.316   0.000   0.002  14.042  -0.000
 -0.006   0.004   0.002   0.000  -5.316  -0.002  -0.000  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.001  -0.000  -0.001
  0.002  -0.001   0.001   0.001   0.000  -0.001  -0.000  -0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.001   0.001
  0.000  -0.000   0.000   0.003   0.001  -0.000  -0.001  -0.001
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.001
  0.003  -0.001  -0.005  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.002  -0.002  -0.000   0.001   0.001   0.000
 -0.000   0.000   0.001  -0.003   0.003  -0.001   0.002  -0.002
 -0.000   0.000  -0.000  -0.005  -0.002   0.000   0.003   0.001
  0.000  -0.000   0.002   0.000  -0.005  -0.001   0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000
 -0.001   0.000   0.000  -0.000  -0.011   0.000  -0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.759 -16.336   0.003   0.004   0.009  -0.002  -0.003  -0.006
-16.336   8.079  -0.002  -0.002  -0.005   0.001   0.002   0.004
  0.003  -0.002  10.598   0.003  -0.002  -5.315  -0.003   0.002
  0.004  -0.002   0.003  10.598   0.000  -0.003  -5.316   0.000
  0.009  -0.005  -0.002   0.000  10.597   0.002   0.000  -5.316
 -0.002   0.001  -5.315  -0.003   0.002  14.042   0.002  -0.002
 -0.003   0.002  -0.003  -5.316   0.000   0.002  14.042  -0.000
 -0.006   0.004   0.002   0.000  -5.316  -0.002  -0.000  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.001  -0.000  -0.001
  0.002  -0.001   0.001   0.001   0.000  -0.001  -0.000  -0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.001   0.001
  0.000  -0.000   0.000   0.003   0.001  -0.000  -0.001  -0.001
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.001
  0.003  -0.001  -0.005  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.002  -0.002  -0.000   0.001   0.001   0.000
 -0.000   0.000   0.001  -0.003   0.003  -0.001   0.002  -0.002
 -0.000   0.000  -0.000  -0.005  -0.002   0.000   0.003   0.001
  0.000  -0.000   0.002   0.000  -0.005  -0.001   0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.000  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.309   0.946   0.002   0.003   0.009  -0.001  -0.001  -0.003  -0.014   0.028   0.001   0.004   0.001  -0.002   0.007   0.000
  0.000   0.002   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.005   0.004   0.001  -0.000   0.002  -0.000   0.000   0.000
  0.000   0.003   0.001   2.060   0.000  -0.001  -0.083  -0.000  -0.000   0.003  -0.002   0.006  -0.001  -0.000   0.000  -0.000
  0.001   0.009  -0.000   0.000   2.060   0.000  -0.000  -0.083   0.002  -0.001   0.000   0.002   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003  -0.002  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.001  -0.001  -0.083  -0.000   0.001   0.018   0.000   0.000  -0.002   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.000  -0.003   0.000  -0.000  -0.083  -0.000   0.000   0.018  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000
  0.000  -0.014   0.005  -0.000   0.002  -0.003   0.000  -0.001   0.769   0.007   0.000   0.032   0.001   0.151   0.002   0.000
  0.000   0.028   0.004   0.003  -0.001  -0.002  -0.002   0.000   0.007   0.766  -0.002  -0.014  -0.001   0.002   0.150  -0.000
  0.000   0.001   0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.002   0.265  -0.008  -0.001   0.000  -0.000   0.047
  0.000   0.004  -0.000   0.006   0.002   0.000  -0.003  -0.001   0.032  -0.014  -0.008   0.770   0.002   0.007  -0.003  -0.002
 -0.001   0.001   0.002  -0.001   0.001  -0.001   0.000  -0.000   0.001  -0.001  -0.001   0.002   0.266   0.000  -0.000  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.151   0.002   0.000   0.007   0.000   0.031   0.000   0.000
  0.000   0.007   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.150  -0.000  -0.003  -0.000   0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.002  -0.000   0.000  -0.000   0.009
 -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.007  -0.003  -0.002   0.151   0.000   0.002  -0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.047   0.000  -0.000  -0.000
 -0.000   0.037   0.255   0.012  -0.006  -0.162  -0.011   0.004   0.032   0.014  -0.004  -0.010   0.017   0.006   0.002  -0.001
  0.000  -0.010   0.006  -0.010   0.023  -0.007   0.010  -0.028   0.054   0.095   0.009   0.056  -0.005   0.010   0.020   0.002
 -0.003   0.024   0.190  -0.004  -0.000  -0.125  -0.007   0.003   0.029  -0.013   0.019   0.003   0.004   0.005  -0.003   0.003
  0.002  -0.043  -0.011  -0.312  -0.008   0.016   0.204   0.008   0.012  -0.007   0.017  -0.039   0.008   0.003  -0.001   0.003
 -0.001   0.040  -0.001  -0.014   0.189   0.003   0.005  -0.126   0.020   0.004   0.030  -0.014   0.002   0.004   0.001   0.005
  0.003  -0.010   0.007   0.010  -0.001   0.001  -0.002  -0.002  -0.004   0.027   0.002   0.001   0.019  -0.001   0.006   0.000
 -0.000  -0.044   0.010  -0.003  -0.237  -0.006   0.002   0.160   0.008   0.003   0.006  -0.024   0.022   0.002   0.001   0.001
  0.000  -0.042  -0.322  -0.016   0.008   0.185   0.012  -0.004  -0.037  -0.017   0.005   0.010  -0.020  -0.006  -0.002   0.001
 -0.000   0.011  -0.007   0.014  -0.031   0.008  -0.012   0.031  -0.061  -0.105  -0.010  -0.062   0.005  -0.012  -0.021  -0.002
  0.003  -0.027  -0.241   0.003   0.002   0.143   0.008  -0.003  -0.033   0.014  -0.021  -0.003  -0.005  -0.006   0.003  -0.003
 -0.002   0.048   0.016   0.396   0.010  -0.017  -0.232  -0.009  -0.013   0.009  -0.020   0.045  -0.009  -0.003   0.001  -0.003
  0.001  -0.045   0.002   0.017  -0.240  -0.003  -0.006   0.143  -0.023  -0.004  -0.033   0.015  -0.002  -0.005  -0.001  -0.006
 -0.004   0.010  -0.008  -0.011   0.001  -0.001   0.002   0.002   0.004  -0.030  -0.003  -0.001  -0.021   0.001  -0.006  -0.000
 -0.000   0.050  -0.013   0.003   0.303   0.007  -0.002  -0.183  -0.009  -0.003  -0.007   0.028  -0.024  -0.002  -0.001  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.50     10.97
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.033   5.847   0.953   0.786   9.619
    3        2.032   5.847   0.950   0.784   9.614
    4        2.031   5.846   0.940   0.779   9.596
    5        2.029   5.843   0.926   0.772   9.571
    6        2.031   5.845   0.937   0.779   9.591
    7        2.031   5.845   0.938   0.778   9.593
    8        2.031   5.844   0.935   0.777   9.587
    9        2.042   5.840   1.027   0.814   9.724
   10        2.031   5.845   0.940   0.780   9.596
   11        2.031   5.844   0.941   0.781   9.597
   12        2.030   5.844   0.929   0.773   9.575
   13        2.031   5.846   0.942   0.780   9.599
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.950   0.787   9.616
   16        2.030   5.844   0.929   0.775   9.577
   17        2.073   5.813   0.741   1.176   9.802
   18        2.030   5.845   0.934   0.777   9.586
   19        2.032   5.847   0.948   0.783   9.610
   20        2.042   5.838   1.031   0.815   9.726
   21        2.073   5.814   0.731   1.178   9.796
   22        2.032   5.847   0.950   0.787   9.616
   23        2.032   5.847   0.947   0.783   9.609
   24        2.030   5.844   0.930   0.774   9.577
   25        2.032   5.846   0.944   0.784   9.606
   26        2.032   5.847   0.949   0.786   9.615
   27        2.031   5.845   0.941   0.781   9.599
   28        2.030   5.845   0.935   0.776   9.587
   29        2.033   5.847   0.952   0.786   9.618
   30        2.031   5.845   0.940   0.780   9.595
   31        2.032   5.847   0.950   0.787   9.616
   32        2.031   5.846   0.940   0.779   9.597
   33        1.576   3.501   0.000   0.000   5.077
   34        1.578   3.516   0.000   0.000   5.094
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.093
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.087
   39        1.577   3.512   0.000   0.000   5.089
   40        1.577   3.506   0.000   0.000   5.083
   41        1.577   3.505   0.000   0.000   5.082
   42        1.578   3.516   0.000   0.000   5.094
   43        1.576   3.507   0.000   0.000   5.084
   44        1.578   3.513   0.000   0.000   5.090
   45        1.577   3.502   0.000   0.000   5.079
   46        1.578   3.509   0.000   0.000   5.086
   47        1.578   3.516   0.000   0.000   5.093
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.503   0.000   0.000   5.079
   50        1.576   3.500   0.000   0.000   5.076
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.081
   53        1.576   3.503   0.000   0.000   5.079
   54        1.578   3.513   0.000   0.000   5.091
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.505   0.000   0.000   5.081
   57        1.578   3.508   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.503   0.000   0.000   5.079
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.082
   62        1.576   3.505   0.000   0.000   5.081
   63        1.578   3.509   0.000   0.000   5.088
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.082
   66        1.577   3.504   0.000   0.000   5.080
   67        1.577   3.508   0.000   0.000   5.085
   68        1.575   3.497   0.000   0.000   5.072
   69        1.577   3.510   0.000   0.000   5.087
   70        1.577   3.507   0.000   0.000   5.084
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.496   0.000   0.000   5.070
   73        1.577   3.506   0.000   0.000   5.083
   74        1.577   3.506   0.000   0.000   5.084
   75        1.577   3.505   0.000   0.000   5.081
   76        1.577   3.507   0.000   0.000   5.085
   77        1.578   3.523   0.000   0.000   5.100
   78        1.577   3.505   0.000   0.000   5.081
   79        1.575   3.499   0.000   0.000   5.074
   80        1.575   3.509   0.000   0.000   5.084
   81        1.577   3.506   0.000   0.000   5.082
   82        1.579   3.521   0.000   0.000   5.100
   83        1.575   3.497   0.000   0.000   5.072
   84        1.577   3.519   0.000   0.000   5.097
   85        1.577   3.508   0.000   0.000   5.085
   86        1.577   3.503   0.000   0.000   5.080
   87        1.577   3.504   0.000   0.000   5.081
   88        1.577   3.507   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.081
   90        1.577   3.510   0.000   0.000   5.088
   91        1.577   3.505   0.000   0.000   5.082
   92        1.577   3.505   0.000   0.000   5.082
   93        1.577   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.507   0.000   0.000   5.084
--------------------------------------------------
tot        164.447 407.949  29.896  25.846 628.139



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2        0.000   0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.001  -0.001
    9       -0.000  -0.000  -0.000  -0.001  -0.002
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.001   0.001
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.010
   15        0.000   0.000  -0.001  -0.009  -0.009
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.003   0.007  -0.020  -0.880  -0.890
   18       -0.000   0.000   0.000   0.000   0.000
   19       -0.000  -0.000  -0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.002  -0.002
   21       -0.004  -0.007   0.018   0.889   0.896
   22       -0.000  -0.000   0.001   0.009   0.010
   23       -0.000   0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.010
   26        0.000   0.000  -0.001  -0.010  -0.010
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28       -0.000   0.000   0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.010   0.011
   32       -0.000  -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.003   0.000   0.000  -0.003
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.003   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.003
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.011
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.004   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.003   0.007   0.004

    CHARGE:  cpu time      0.0749: real time      0.0749
    FORLOC:  cpu time      0.0149: real time      0.0149
    FORHF :  cpu time     54.7291: real time     54.7604
    FORNL :  cpu time      0.6478: real time      0.6478
    STRESS:  cpu time      1.9553: real time      1.9569
    FORCOR:  cpu time      0.2765: real time      0.2765
    FORHAR:  cpu time      0.0244: real time      0.0244
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0001: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18356.04283-18362.67435-18357.88164     2.63896    26.93092     8.81649
  Hartree  3585.70335  3582.37765  3586.85974     2.40011    12.64628    13.92579
  E(xc)   -2770.21905 -2770.21820 -2770.23468     0.00278     0.06202    -0.09268
  Local   -1463.18812 -1452.57619 -1462.57316    -4.81246   -39.35271   -24.80550
  n-local   724.76860   724.86877   724.92231    -0.11798    -0.67603     1.43491
  augment  -572.49333  -572.86237  -572.45638    -0.06112    -0.23561     1.47494
  Kinetic 15511.47930 15510.81571 15511.20289     0.10725     1.18726    -0.67992
  Fock     -982.55103  -981.92331  -982.43856     0.01874    -0.32104    -1.94791
  -------------------------------------------------------------------------------------
  Total      37.62897    37.97980    37.57262     0.17628     0.24109    -1.87388
  in kB      48.78302    49.23784    48.70996     0.22854     0.31255    -2.42934
  external pressure =       48.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.336E+01 -.135E+02 -.128E+02   -.371E+01 0.134E+02 0.127E+02   0.294E+00 0.124E+00 0.137E+00   0.300E-04 0.929E-04 -.570E-04
   0.115E+02 0.632E+00 -.108E+02   -.115E+02 -.215E+00 0.107E+02   0.120E-01 -.412E+00 0.802E-01   0.957E-04 -.157E-04 -.403E-04
   0.118E+02 -.130E+02 -.197E+01   -.117E+02 0.129E+02 0.245E+01   -.586E-01 0.160E+00 -.367E+00   0.745E-04 0.803E-04 0.106E-05
   -.646E+01 -.743E+01 -.510E+01   0.647E+01 0.723E+01 0.514E+01   -.790E-02 0.129E+00 -.360E-01   -.284E-04 0.107E-03 -.330E-04
   -.391E+02 -.402E+02 -.429E+02   0.383E+02 0.400E+02 0.426E+02   0.577E+00 0.188E+00 0.170E+00   -.112E-03 -.221E-04 -.153E-04
   0.431E+02 0.431E+02 -.395E+02   -.428E+02 -.421E+02 0.393E+02   -.246E+00 -.786E+00 0.115E+00   0.617E-04 -.119E-03 -.121E-03
   0.459E+01 0.404E+01 -.478E+01   -.458E+01 -.413E+01 0.479E+01   0.610E-02 0.939E-01 -.173E-01   0.867E-04 0.254E-04 -.394E-04
   -.397E+02 -.469E+02 -.397E+02   0.389E+02 0.461E+02 0.389E+02   0.573E+00 0.603E+00 0.523E+00   -.673E-04 0.199E-03 0.591E-04
   0.120E+03 -.108E+03 -.116E+03   -.118E+03 0.108E+03 0.115E+03   -.117E+01 0.655E+00 0.105E+01   -.616E-04 -.125E-03 0.450E-04
   0.460E+02 0.396E+02 -.449E+02   -.455E+02 -.387E+02 0.446E+02   -.266E+00 -.718E+00 0.264E+00   0.179E-03 -.810E-04 -.175E-04
   0.407E+02 -.484E+02 0.392E+02   -.399E+02 0.476E+02 -.384E+02   -.569E+00 0.731E+00 -.532E+00   -.290E-04 0.121E-03 0.394E-04
   0.449E+02 -.405E+02 0.332E+02   -.446E+02 0.403E+02 -.325E+02   -.232E+00 0.585E-01 -.424E+00   0.826E-04 -.214E-04 0.409E-04
   0.686E+01 -.729E+01 0.414E+01   -.684E+01 0.725E+01 -.423E+01   -.741E-01 0.918E-01 0.655E-01   0.534E-04 0.678E-04 -.458E-05
   -.186E+02 0.153E+01 -.181E+02   0.189E+02 -.184E+01 0.183E+02   -.187E+00 0.212E+00 -.201E+00   -.235E-04 -.136E-03 0.402E-04
   0.504E+00 0.147E+02 -.177E+02   -.108E+00 -.151E+02 0.179E+02   -.331E+00 0.329E+00 -.213E+00   -.106E-03 0.705E-04 -.137E-03
   -.444E+02 -.364E+02 -.389E+02   0.442E+02 0.364E+02 0.382E+02   0.199E+00 0.379E-01 0.581E+00   0.711E-04 0.786E-04 0.515E-04
   -.119E+03 0.120E+03 -.111E+03   0.119E+03 -.121E+03 0.112E+03   0.257E+00 -.357E+00 0.131E+00   -.872E-03 -.927E-03 0.172E-03
   0.367E+02 0.415E+02 -.380E+02   -.366E+02 -.418E+02 0.378E+02   -.102E+00 0.317E+00 0.171E+00   0.134E-03 0.118E-03 0.151E-05
   -.129E+02 -.147E+02 0.147E+01   0.128E+02 0.145E+02 -.178E+01   0.655E-01 0.148E+00 0.296E+00   0.188E-04 0.127E-03 0.185E-04
   -.119E+03 -.116E+03 0.125E+03   0.118E+03 0.115E+03 -.124E+03   0.109E+01 0.944E+00 -.142E+01   0.753E-05 0.139E-03 -.140E-03
   0.105E+03 0.111E+03 0.109E+03   -.106E+03 -.111E+03 -.109E+03   -.580E-02 -.237E+00 -.669E-01   -.269E-04 -.205E-03 0.403E-03
   0.183E+02 0.188E+02 -.583E+00   -.186E+02 -.191E+02 0.262E+00   0.276E+00 0.318E+00 0.278E+00   0.779E-04 0.388E-04 0.422E-04
   -.134E+01 -.165E+02 0.103E+02   0.173E+01 0.162E+02 -.103E+02   -.311E+00 0.223E+00 0.382E-01   -.439E-04 0.124E-03 -.523E-04
   0.387E+02 -.409E+02 0.454E+02   -.379E+02 0.407E+02 -.451E+02   -.599E+00 0.953E-01 -.240E+00   -.368E-04 0.618E-05 -.572E-04
   0.207E+02 0.267E+01 0.213E+02   -.210E+02 -.290E+01 -.217E+02   0.237E+00 0.155E+00 0.213E+00   0.481E-04 -.919E-04 -.255E-06
   -.155E+02 0.159E+02 -.637E+00   0.158E+02 -.162E+02 0.989E+00   -.338E+00 0.300E+00 -.257E+00   -.936E-04 -.126E-04 0.150E-04
   -.388E+02 0.416E+02 0.411E+02   0.386E+02 -.407E+02 -.408E+02   0.905E-01 -.729E+00 -.228E+00   0.539E-04 -.166E-03 -.365E-04
   -.367E+02 0.385E+02 0.361E+02   0.366E+02 -.389E+02 -.361E+02   0.465E-01 0.469E+00 -.562E-01   -.925E-04 0.644E-04 0.143E-03
   -.133E+02 0.439E+01 0.131E+02   0.131E+02 -.386E+01 -.131E+02   0.129E+00 -.502E+00 -.834E-01   0.192E-04 -.427E-05 -.212E-04
   -.444E+02 0.406E+02 0.418E+02   0.441E+02 -.398E+02 -.416E+02   0.297E+00 -.683E+00 -.264E+00   -.546E-04 -.137E-03 -.594E-04
   -.110E+01 0.195E+02 0.191E+02   0.722E+00 -.199E+02 -.194E+02   0.280E+00 0.253E+00 0.249E+00   0.246E-04 0.297E-04 -.240E-04
   -.438E+01 0.372E+01 0.518E+01   0.435E+01 -.381E+01 -.517E+01   0.861E-02 0.794E-01 -.599E-03   -.278E-04 0.191E-04 -.298E-05
   -.496E+01 -.287E+01 -.113E+01   0.579E+01 0.309E+01 0.118E+01   -.642E+00 -.254E+00 -.481E-01   0.849E-04 -.227E-04 -.955E-05
   -.393E+02 0.367E+02 0.754E+01   0.401E+02 -.371E+02 -.789E+01   -.728E+00 0.375E+00 0.281E+00   -.145E-03 -.128E-03 0.338E-04
   -.304E+02 -.139E+02 0.284E+02   0.308E+02 0.150E+02 -.286E+02   -.381E+00 -.974E+00 0.180E+00   0.113E-04 -.461E-04 -.409E-04
   0.414E+02 0.434E+02 -.954E+01   -.423E+02 -.442E+02 0.989E+01   0.789E+00 0.521E+00 -.285E+00   0.897E-04 0.502E-05 0.335E-05
   0.777E+00 0.334E+01 -.790E+00   -.843E+00 -.376E+01 0.912E+00   0.725E-01 0.341E+00 -.860E-01   0.191E-04 0.367E-04 0.514E-05
   -.276E+02 -.292E+02 0.121E+02   0.276E+02 0.297E+02 -.129E+02   0.171E-01 -.462E+00 0.702E+00   0.828E-05 0.897E-04 0.258E-04
   0.363E+02 -.117E+02 0.401E+02   -.366E+02 0.121E+02 -.409E+02   0.247E+00 -.179E+00 0.579E+00   -.163E-04 -.335E-04 0.358E-04
   0.691E+01 0.564E+01 0.524E+01   -.744E+01 -.527E+01 -.508E+01   0.484E+00 -.349E+00 -.572E-01   0.238E-04 -.295E-04 0.115E-04
   -.542E+01 -.149E+01 0.946E+01   0.518E+01 0.177E+01 -.977E+01   0.233E+00 -.315E+00 0.267E+00   -.183E-04 0.465E-04 0.983E-05
   -.201E+01 -.725E+01 -.530E+00   0.231E+01 0.788E+01 0.617E+00   -.237E+00 -.511E+00 -.708E-01   0.295E-04 -.267E-04 -.806E-06
   -.505E+01 0.533E+01 -.391E+01   0.470E+01 -.487E+01 0.424E+01   0.294E+00 -.473E+00 -.403E+00   -.470E-04 -.473E-04 -.318E-04
   -.425E+02 -.893E+01 -.367E+02   0.434E+02 0.932E+01 0.371E+02   -.739E+00 -.306E+00 -.347E+00   -.728E-04 -.118E-04 0.974E-04
   0.304E+01 0.595E+01 0.154E+01   -.336E+01 -.722E+01 -.163E+01   0.274E+00 0.120E+01 0.234E-01   -.114E-05 0.106E-03 0.458E-04
   0.274E+02 -.258E+02 -.126E+02   -.274E+02 0.258E+02 0.137E+02   -.562E-02 0.396E-01 -.982E+00   0.588E-05 0.143E-04 0.178E-04
   -.795E+01 0.408E+02 0.400E+02   0.804E+01 -.414E+02 -.408E+02   -.630E-01 0.463E+00 0.560E+00   -.168E-04 -.515E-04 0.440E-04
   0.907E+01 0.793E+01 0.559E+01   -.922E+01 -.864E+01 -.542E+01   0.155E+00 0.592E+00 -.930E-01   0.154E-04 0.393E-04 0.173E-04
   -.414E+01 -.105E+02 0.633E+01   0.483E+01 0.108E+02 -.614E+01   -.573E+00 -.275E+00 -.124E+00   0.288E-04 0.264E-04 0.436E-05
   -.241E+01 -.237E+01 -.933E+00   0.272E+01 0.247E+01 0.103E+01   -.299E+00 -.125E+00 0.709E-02   -.222E-04 -.430E-04 -.548E-04
   0.883E+01 0.854E+01 0.510E+01   -.899E+01 -.852E+01 -.548E+01   0.158E+00 -.453E-01 0.366E+00   0.357E-04 -.176E-04 -.300E-04
   0.296E+01 -.984E+00 -.165E+01   -.326E+01 0.119E+01 0.182E+01   0.261E+00 -.246E+00 -.111E+00   0.668E-05 0.253E-04 -.103E-04
   -.747E+01 -.842E+01 0.299E+01   0.732E+01 0.855E+01 -.357E+01   0.158E+00 -.126E+00 0.562E+00   -.185E-04 0.356E-04 -.186E-04
   0.267E+02 -.139E+02 -.271E+02   -.265E+02 0.150E+02 0.271E+02   -.211E+00 -.875E+00 -.100E-01   0.586E-04 -.425E-04 -.248E-04
   -.341E+01 0.559E+01 -.772E+01   0.375E+01 -.533E+01 0.783E+01   -.340E+00 -.262E+00 -.140E+00   0.361E-04 -.474E-04 -.224E-05
   -.422E+01 0.335E+01 -.576E+01   0.376E+01 -.376E+01 0.554E+01   0.396E+00 0.389E+00 0.177E+00   -.576E-04 0.729E-04 -.101E-04
   -.122E+02 -.276E+02 0.273E+02   0.133E+02 0.278E+02 -.274E+02   -.967E+00 -.193E+00 0.175E+00   -.375E-04 0.553E-04 -.214E-04
   0.361E+01 0.230E+01 0.209E+00   -.404E+01 -.264E+01 -.283E+00   0.388E+00 0.285E+00 0.703E-01   -.552E-06 0.518E-04 -.418E-04
   0.768E+01 -.652E+01 -.238E+01   -.763E+01 0.644E+01 0.297E+01   -.834E-01 0.677E-01 -.472E+00   0.197E-04 0.194E-04 -.171E-04
   0.818E+01 0.423E+02 -.400E+02   -.856E+01 -.432E+02 0.408E+02   0.304E+00 0.715E+00 -.653E+00   0.548E-04 -.437E-05 -.135E-03
   0.109E+02 0.191E+01 -.837E+01   -.114E+02 -.177E+01 0.850E+01   0.349E+00 -.208E+00 -.920E-01   0.459E-04 0.424E-04 -.169E-04
   0.381E+00 -.717E+01 -.884E+01   -.838E+00 0.721E+01 0.898E+01   0.465E+00 -.271E-01 -.151E-01   0.260E-04 0.335E-04 -.120E-05
   0.117E+02 -.260E+02 -.267E+02   -.125E+02 0.259E+02 0.266E+02   0.679E+00 0.111E+00 0.882E-01   -.278E-04 0.372E-04 0.128E-04
   0.119E+01 -.285E+00 -.152E+01   0.563E+00 -.134E+01 0.220E-01   -.158E+01 0.143E+01 0.133E+01   0.270E-04 0.132E-04 -.772E-05
   0.839E+00 -.138E+01 -.171E+02   -.135E+01 0.140E+01 0.172E+02   0.434E+00 -.400E-01 -.103E+00   0.683E-04 -.102E-04 0.784E-05
   0.118E+01 -.173E+02 -.318E+01   -.146E+01 0.175E+02 0.356E+01   0.252E+00 -.109E+00 -.282E+00   0.393E-04 0.330E-04 0.767E-05
   -.136E+02 -.164E+02 -.160E+02   0.131E+02 0.164E+02 0.159E+02   0.408E+00 0.773E-01 0.129E+00   -.246E-04 0.580E-04 0.131E-04
   0.216E+02 -.206E+02 -.775E+02   -.229E+02 0.219E+02 0.776E+02   0.114E+01 -.110E+01 -.731E-01   -.622E-04 -.137E-03 -.184E-04
   0.161E+02 0.106E+02 -.160E+02   -.160E+02 -.986E+01 0.159E+02   -.814E-01 -.611E+00 0.747E-01   0.760E-04 -.133E-04 -.250E-04
   -.321E+01 0.340E+01 -.163E+00   0.358E+01 -.375E+01 -.805E-02   -.400E+00 0.292E+00 0.153E+00   0.457E-05 0.271E-04 -.919E-05
   0.478E-01 -.765E+02 0.259E+00   0.299E-01 0.760E+02 -.754E-01   -.757E-01 0.456E+00 -.226E+00   -.699E-04 0.105E-03 0.307E-04
   0.800E+02 -.263E+02 -.195E+02   -.801E+02 0.277E+02 0.206E+02   0.897E-01 -.111E+01 -.944E+00   0.944E-04 -.948E-04 0.433E-04
   0.825E+00 0.185E+02 0.111E+01   -.787E+00 -.187E+02 -.120E+01   -.521E-01 0.102E+00 0.471E-01   0.409E-04 -.488E-04 -.109E-04
   0.142E+02 -.187E+02 0.120E+02   -.139E+02 0.187E+02 -.114E+02   -.312E+00 0.617E-02 -.489E+00   0.212E-05 0.236E-04 0.805E-05
   0.774E+01 0.296E+00 0.195E+02   -.819E+01 -.520E+00 -.199E+02   0.373E+00 0.200E+00 0.311E+00   0.346E-04 -.322E-04 0.277E-05
   0.339E+00 0.531E+01 -.163E+01   -.508E+00 -.616E+01 0.190E+01   0.157E+00 0.735E+00 -.152E+00   0.191E-04 0.269E-04 -.872E-05
   -.168E+02 0.185E+02 -.125E+02   0.163E+02 -.180E+02 0.115E+02   0.351E+00 -.468E+00 0.747E+00   -.154E-03 -.111E-03 -.985E-05
   -.924E+00 -.156E+01 -.172E+02   0.101E+01 0.189E+01 0.173E+02   -.311E-01 -.280E+00 -.179E+00   0.844E-05 0.937E-04 -.191E-04
   -.761E+02 -.158E+02 0.188E+02   0.760E+02 0.167E+02 -.198E+02   0.177E+00 -.798E+00 0.841E+00   0.181E-03 0.100E-04 -.177E-04
   -.444E+01 0.858E+02 0.325E+01   0.458E+01 -.867E+02 -.369E+01   -.406E-01 0.861E+00 0.384E+00   0.630E-04 0.134E-03 0.101E-03
   0.154E+02 0.461E+00 0.440E+00   -.153E+02 -.263E+00 -.449E+00   -.781E-01 -.177E+00 -.649E-01   0.303E-04 0.545E-04 0.175E-04
   0.142E+01 0.347E+01 -.331E+01   -.333E+01 -.556E+01 0.541E+01   0.163E+01 0.174E+01 -.174E+01   0.761E-05 0.516E-04 -.213E-04
   -.207E+02 -.243E+02 0.743E+02   0.217E+02 0.256E+02 -.738E+02   -.670E+00 -.104E+01 -.364E+00   -.516E-04 -.372E-04 -.568E-04
   0.167E+02 0.188E+02 0.178E+02   -.161E+02 -.182E+02 -.173E+02   -.601E+00 -.578E+00 -.384E+00   0.178E-04 -.236E-04 0.447E-04
   -.134E+01 0.411E+01 -.270E+00   0.148E+01 -.453E+01 0.525E+00   -.904E-01 0.326E+00 -.189E+00   0.148E-04 0.339E-04 0.136E-04
   0.183E+01 -.185E+02 -.265E+00   -.195E+01 0.187E+02 0.249E+00   0.467E-01 -.220E+00 0.383E-01   -.200E-04 0.274E-04 -.308E-04
   0.207E+02 -.300E+01 0.473E+01   -.210E+02 0.307E+01 -.497E+01   0.312E+00 -.576E-01 0.232E+00   0.244E-04 -.301E-04 -.356E-04
   -.172E+00 0.405E+01 0.746E+00   0.290E+00 -.419E+01 -.839E+00   -.145E+00 0.945E-01 0.113E+00   0.165E-04 -.251E-04 0.224E-07
   -.208E+02 0.166E+01 0.140E+00   0.214E+02 -.180E+01 -.901E-01   -.466E+00 0.153E+00 -.329E-01   -.492E-04 0.712E-04 0.325E-04
   -.170E+02 0.157E+02 0.178E+02   0.170E+02 -.156E+02 -.181E+02   -.116E-01 -.691E-01 0.172E+00   -.242E-04 -.482E-04 0.842E-05
   -.281E+01 0.178E+01 0.176E+02   0.309E+01 -.177E+01 -.179E+02   -.283E+00 -.645E-02 0.203E+00   -.111E-04 0.523E-04 0.150E-04
   -.177E+02 0.134E+01 -.298E+01   0.178E+02 -.167E+01 0.299E+01   0.130E-01 0.301E+00 -.494E-01   -.322E-04 -.346E-04 -.924E-05
   -.193E+01 0.183E+02 0.222E+01   0.206E+01 -.183E+02 -.255E+01   -.104E+00 -.923E-01 0.258E+00   -.658E-05 -.375E-04 -.678E-04
   -.401E+01 0.107E+01 0.124E+01   0.476E+01 -.111E+01 -.138E+01   -.655E+00 -.280E-02 0.178E+00   0.283E-04 0.295E-04 -.173E-04
   -.337E+01 0.351E+01 -.158E+01   0.350E+01 -.399E+01 0.174E+01   -.114E+00 0.400E+00 -.187E+00   -.349E-04 0.438E-04 -.303E-04
 -----------------------------------------------------------------------------------------------
   0.580E-01 -.408E+01 0.437E+00   0.426E-13 -.817E-13 -.207E-12   -.978E-02 0.160E+01 -.236E+00   -.179E-03 -.165E-03 0.616E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38022      0.00823     -0.04160         0.034184      0.037776     -0.006742
      8.07684      2.72635     -0.04498         0.007890     -0.115040     -0.034238
      8.08138      0.00731      2.65258        -0.007782      0.037927      0.001729
      0.02065      0.03545     10.71251         0.005262     -0.031412     -0.010091
      2.69494      2.70825     -0.00156        -0.058762      0.034140     -0.064858
      5.38497      5.40534      0.01040        -0.038014     -0.005313     -0.128739
      8.06650      8.07754     10.71962         0.027277      0.025212     -0.018295
      2.68955      0.04704      2.67447        -0.031950     -0.101392     -0.061453
      5.47696      2.62482      2.55755         0.050075     -0.072166      0.099143
      8.04648      5.41161      2.67304         0.091001     -0.034948      0.020508
      5.37354      0.03730      5.34462         0.073502      0.083080      0.117126
      8.03721      2.72015      5.33504        -0.018450     -0.098139      0.130906
      8.05913      0.03412      8.00700        -0.075091      0.081486     -0.006529
      0.00465      5.40293      0.00347         0.020611     -0.028239      0.000641
      2.70790      8.08453      0.01135        -0.035601      0.064017     -0.035405
      0.00505      2.71846      2.66026        -0.006773      0.001569      0.028858
      2.62852      5.45628      2.64142         0.058768      0.076198     -0.015124
      5.37762      8.07799      2.67663        -0.033912      0.046405      0.041268
     -0.00891      0.02016      5.33546        -0.057581     -0.001903      0.078370
      2.58396      2.64117      5.45637         0.018651     -0.028642      0.024318
      5.41542      5.46981      5.43175         0.130998      0.053558      0.035592
      8.05882      8.08798      5.34447         0.025437      0.036373      0.042492
      2.69652      0.01411      8.04761        -0.017301      0.037075      0.055774
      5.37273      2.71629      8.02371         0.036215     -0.075900     -0.027867
      8.06248      5.40377      8.04948        -0.028146     -0.025436     -0.063535
      0.01659      8.08075      2.68892        -0.069556      0.072519      0.018312
      0.00604      5.41344      5.37954        -0.106388     -0.037720     -0.050934
      2.68900      8.07192      5.38213        -0.022021      0.128428     -0.070447
     -0.01453      2.73660      8.05160        -0.000571     -0.125732     -0.043278
      2.67329      5.41592      8.07154         0.086887     -0.065533     -0.055797
      5.37345      8.08851      8.05559        -0.009917      0.004346     -0.039703
      0.01091      8.08826      8.04626        -0.024598      0.014630      0.003562
      9.35073      4.06647      4.01627         0.095966     -0.062277     -0.008593
      1.28814      6.77961      4.08728        -0.033996      0.045123     -0.017576
      1.31213      4.05508      6.75937        -0.043106      0.020796     -0.023074
      6.77676      6.79705      3.97932        -0.036439     -0.132282      0.020282
      9.39483      9.43062      3.99731         0.022595     -0.026081      0.027188
      1.33403      1.34268      4.02429        -0.043990     -0.072737     -0.028534
      6.76660      4.01446      6.76470        -0.040201      0.126250     -0.102493
      9.41185      6.74475      6.69404         0.037440     -0.023041      0.085688
      1.34614      9.43125      6.70795         0.022340     -0.072357     -0.012586
      9.39252      4.06255      9.38045         0.028777      0.055793      0.012074
      1.35775      6.75235      9.40904        -0.016951     -0.083409     -0.133311
      1.30322      4.01348      1.29715         0.024559      0.032111     -0.011575
      4.02775      9.49336      4.02627        -0.005932      0.099320     -0.058257
      6.74375      1.32528      3.95934        -0.021207      0.023698     -0.009561
      3.98830      6.79323      6.81050         0.015772     -0.061401     -0.146405
      6.70644      9.45429      6.67549         0.018768     -0.028502      0.052341
      9.36658      1.38056      6.65619         0.037284      0.006728      0.041017
      4.02997      4.05524      9.37098        -0.028511     -0.030220      0.109336
      6.72003      6.73768      9.40490         0.017285     -0.021097      0.049758
      9.40120      9.43868      9.36277         0.001818     -0.075882      0.049732
      1.36244      1.38466      9.38043         0.024002     -0.008686      0.069068
      6.76967      4.02842      1.30456        -0.064407      0.076028     -0.048667
      9.38687      6.73817      1.34574        -0.052737     -0.026303     -0.064230
      1.37123      9.44602      1.35163        -0.013924      0.045550     -0.026144
      4.00265      1.33561      6.70651        -0.014786     -0.030848      0.062866
      4.03309      9.42082      9.38659         0.027493     -0.004234      0.010310
      6.72450      1.37861      9.32538        -0.051249     -0.008694      0.053115
      4.07965      6.78507      1.29925        -0.019748     -0.013956     -0.001530
      6.73322      9.41014      1.31680        -0.038926     -0.088081      0.019725
      9.41435      1.37826      1.29266         0.082048      0.008271      0.115205
      4.06032      1.32712      1.30385        -0.039159      0.025201      0.001128
      6.75093      1.34186      1.26797        -0.060813      0.025847      0.041684
      9.40435      4.06315      1.33822        -0.007347     -0.017811     -0.018812
      9.40267      1.37929      3.97582         0.016218      0.019232      0.048433
      1.36869      1.37120      1.33435         0.029747      0.038458      0.056290
      4.08883      4.00507      1.44716        -0.028482      0.011674     -0.034983
      6.72010      6.71609      1.33609        -0.016181      0.025039     -0.021758
      9.42511      9.42087      1.31493        -0.084472     -0.005106     -0.002598
      4.03137      1.62027      4.01377        -0.002839      0.034190     -0.076223
      6.55107      3.99171      3.97259         0.080845      0.147444      0.004690
      9.40158      6.73738      4.02235        -0.017768     -0.043134     -0.032897
      6.68537      1.37578      6.64499        -0.007754      0.049542      0.019338
      9.40056      4.05962      6.69397        -0.023143      0.019232     -0.009947
      9.40645      1.38103      9.34164         0.017068     -0.001520      0.095005
      1.32132      6.78168      1.33204        -0.063184     -0.030136     -0.104579
      4.04114      9.42649      1.34880         0.053438      0.022319     -0.043145
      1.41208      4.01239      4.08334         0.081431     -0.013018     -0.051950
      4.01598      6.74688      4.04535         0.097919      0.085269      0.002961
      6.70806      9.42585      4.01044         0.003448      0.007583     -0.080523
      1.31482      1.36867      6.70357        -0.038557     -0.087017      0.095622
      3.95628      4.00050      6.57830         0.164972      0.147279      0.037120
      6.76058      6.79309      6.74704        -0.068363     -0.057464     -0.018269
      9.39741      9.42898      6.67962         0.041134     -0.031115      0.034658
      4.04759      1.36944      9.37374        -0.061508      0.017927      0.031072
      6.70576      4.05845      9.39066        -0.009845      0.013770      0.026713
      9.41098      6.75128      9.38280        -0.047624     -0.027703      0.039729
      1.35107      9.41978      4.02100         0.020789      0.060321      0.014753
      1.34398      6.73722      6.73570        -0.008234     -0.022245     -0.035338
      4.04024      9.42628      6.70109        -0.036985      0.011326     -0.002820
      1.34188      4.06322      9.40645         0.052865      0.020731     -0.050194
      4.03865      6.73502      9.41942         0.015180     -0.056419     -0.030191
      6.72322      9.42443      9.36411        -0.001408     -0.033902      0.066494
      1.35435      9.42995      9.39433        -0.005764     -0.012598     -0.052195
 -----------------------------------------------------------------------------------
    total drift:                               -0.014917     -0.412087      0.109662


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.18610832 eV

  energy  without entropy=    -1021.18610832  energy(sigma->0) =    -1021.18610832

 d Force = 0.5218221E-01[ 0.226E-01, 0.818E-01]  d Energy = 0.5209250E-01 0.897E-04
 d Force =-0.4238861E+01[-0.482E+01,-0.366E+01]  d Ewald  =-0.4238896E+01 0.350E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9738: real time      3.9759


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.052093  1 .order   -0.052182   -0.081789   -0.022575
  (g-gl).g = 0.960E-01      g.g   = 0.102E+00  gl.gl    = 0.210E+00
 g(Force)  = 0.102E+00   g(Stress)= 0.000E+00 ortho     =-0.313E-02
 gamma     =   0.45680
 trial     =   0.81260
 opt step  =   1.12241  (harmonic =   1.12241) maximal distance =0.02034027
 next E    = -1021.190501   (d E  =  -0.05649)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0271: real time      0.7273
    FEWALD:  cpu time      0.0045: real time      0.0044

 real space projection operators:
  total allocation   :      64515.88 KBytes
  max/ min on nodes  :       4804.00       3676.06

    ORTHCH:  cpu time      0.2126: real time      0.2126
     LOOP+:  cpu time    945.3456: real time    946.9641


--------------------------------------- Ionic step       37  -------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2679: real time      0.2679
    SETDIJ:  cpu time      3.7179: real time      3.7195
     EDDAV:  cpu time     25.9290: real time     25.9464
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.9937: real time     30.0128

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.5969362E-01  (-0.3839884E+00)
 number of electron     761.9999987 magnetization       0.0000000
 augmentation part      -16.2502690 magnetization       0.0068055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10756.81271263
  -exchange      EXHF   =      2069.64096749
  -V(xc)+E(xc)   XCENC  =      1528.31587588
  PAW double counting   =     61016.39555180   -60408.52534170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.97890341
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12641372 eV

  energy without entropy =    -1021.12641372  energy(sigma->0) =    -1021.12641372
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2973
    SETDIJ:  cpu time      3.7146: real time      3.7159
     EDDAV:  cpu time     27.3692: real time     27.3895
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4444: real time     31.4813

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.6032990E-01  (-0.2657429E-01)
 number of electron     761.9999988 magnetization       0.0000000
 augmentation part      -16.2484213 magnetization       0.0065466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10756.65786138
  -exchange      EXHF   =      2069.62751494
  -V(xc)+E(xc)   XCENC  =      1528.30959119
  PAW double counting   =     61017.10092743   -60409.23079977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17426487
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18674362 eV

  energy without entropy =    -1021.18674362  energy(sigma->0) =    -1021.18674362
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2943
    SETDIJ:  cpu time      3.7033: real time      3.7051
     EDDAV:  cpu time     27.7891: real time     27.8077
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8523: real time     31.8865

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.3944151E-02  (-0.2451836E-02)
 number of electron     761.9999988 magnetization       0.0000000
 augmentation part      -16.2489439 magnetization       0.0059885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10756.82465135
  -exchange      EXHF   =      2069.66254626
  -V(xc)+E(xc)   XCENC  =      1528.31454871
  PAW double counting   =     61016.86685354   -60408.99770057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.05043320
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19068777 eV

  energy without entropy =    -1021.19068777  energy(sigma->0) =    -1021.19068777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2949
    SETDIJ:  cpu time      3.6987: real time      3.7007
     EDDAV:  cpu time     28.1260: real time     28.1460
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1864: real time     32.2217

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.2753197E-03  (-0.5385356E-03)
 number of electron     761.9999988 magnetization       0.0000000
 augmentation part      -16.2484145 magnetization       0.0056431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10756.96858019
  -exchange      EXHF   =      2069.67555050
  -V(xc)+E(xc)   XCENC  =      1528.32048661
  PAW double counting   =     61016.60206345   -60408.73362480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.92445685
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19041245 eV

  energy without entropy =    -1021.19041245  energy(sigma->0) =    -1021.19041245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2789: real time      0.2939
    SETDIJ:  cpu time      3.7019: real time      3.7038
     EDDAV:  cpu time     27.8364: real time     27.8571
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.8962: real time     31.9338

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.4860604E-04  (-0.2163833E-03)
 number of electron     761.9999989 magnetization       0.0000000
 augmentation part      -16.2476082 magnetization       0.0055879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10757.00317361
  -exchange      EXHF   =      2069.66806059
  -V(xc)+E(xc)   XCENC  =      1528.32086083
  PAW double counting   =     61016.48494465   -60408.62079932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.87850303
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19046106 eV

  energy without entropy =    -1021.19046106  energy(sigma->0) =    -1021.19046106
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2952
    SETDIJ:  cpu time      3.7033: real time      3.7051
     EDDAV:  cpu time     28.4689: real time     28.4886
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.5463: real time     32.5680

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.1423735E-04  (-0.7646685E-04)
 number of electron     761.9999989 magnetization       0.0000000
 augmentation part      -16.2473852 magnetization       0.0055600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10757.01946461
  -exchange      EXHF   =      2069.66796300
  -V(xc)+E(xc)   XCENC  =      1528.32055879
  PAW double counting   =     61016.40429352   -60408.54548750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.85648733
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19047530 eV

  energy without entropy =    -1021.19047530  energy(sigma->0) =    -1021.19047530
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2830: real time      0.2969
    SETDIJ:  cpu time      3.6954: real time      3.6966
     EDDAV:  cpu time     28.1125: real time     28.1309
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0779
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1706: real time     32.2046

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.1929683E-04  (-0.3196137E-04)
 number of electron     761.9999989 magnetization       0.0000000
 augmentation part      -16.2473113 magnetization       0.0054995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10757.03852035
  -exchange      EXHF   =      2069.67036674
  -V(xc)+E(xc)   XCENC  =      1528.32089773
  PAW double counting   =     61016.30992510   -60408.45421246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.83710020
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19049459 eV

  energy without entropy =    -1021.19049459  energy(sigma->0) =    -1021.19049459
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2787: real time      0.2961
    SETDIJ:  cpu time      3.7027: real time      3.7046
     EDDAV:  cpu time     28.2148: real time     28.2346
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2761: real time     32.3152

 eigenvalue-minimisations  :  3648
 total energy-change (2. order) :-0.8356585E-05  (-0.1210369E-04)
 number of electron     761.9999989 magnetization       0.0000000
 augmentation part      -16.2474914 magnetization       0.0054456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10757.04531134
  -exchange      EXHF   =      2069.66855894
  -V(xc)+E(xc)   XCENC  =      1528.32082813
  PAW double counting   =     61016.24610098   -60408.39209487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.82673362
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19050295 eV

  energy without entropy =    -1021.19050295  energy(sigma->0) =    -1021.19050295
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2818: real time      0.2956
    SETDIJ:  cpu time      3.6976: real time      3.6995
     EDDAV:  cpu time     27.8887: real time     27.9068
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.9469: real time     31.9807

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.4702211E-05  (-0.5740481E-05)
 number of electron     761.9999989 magnetization       0.0000000
 augmentation part      -16.2474599 magnetization       0.0054010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10757.04757380
  -exchange      EXHF   =      2069.66836131
  -V(xc)+E(xc)   XCENC  =      1528.32091761
  PAW double counting   =     61016.19531294   -60408.34172055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.82395400
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19050765 eV

  energy without entropy =    -1021.19050765  energy(sigma->0) =    -1021.19050765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2956
    SETDIJ:  cpu time      3.6946: real time      3.6964
     EDDAV:  cpu time     26.6347: real time     26.6524
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0770
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6892: real time     30.7235

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.2443779E-05  (-0.2525376E-05)
 number of electron     761.9999989 magnetization       0.0000000
 augmentation part      -16.2474284 magnetization       0.0053579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10757.04656557
  -exchange      EXHF   =      2069.66772388
  -V(xc)+E(xc)   XCENC  =      1528.32090562
  PAW double counting   =     61016.16637190   -60408.31307893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.82401583
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19051010 eV

  energy without entropy =    -1021.19051010  energy(sigma->0) =    -1021.19051010
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2955
    SETDIJ:  cpu time      3.7052: real time      3.7071
     EDDAV:  cpu time     26.5019: real time     26.5209
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5816: real time     30.6025

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.1727693E-05  (-0.1529061E-05)
 number of electron     761.9999989 magnetization       0.0000000
 augmentation part      -16.2473666 magnetization       0.0053207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10757.04586605
  -exchange      EXHF   =      2069.66793428
  -V(xc)+E(xc)   XCENC  =      1528.32094155
  PAW double counting   =     61016.15129102   -60408.29828853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.82467294
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19051182 eV

  energy without entropy =    -1021.19051182  energy(sigma->0) =    -1021.19051182
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2964
    SETDIJ:  cpu time      3.6990: real time      3.7009
     EDDAV:  cpu time     25.6193: real time     25.6386
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.6781: real time     29.7149

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1268447E-05  (-0.8467722E-06)
 number of electron     761.9999989 magnetization       0.0000000
 augmentation part      -16.2473307 magnetization       0.0052918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10757.04614476
  -exchange      EXHF   =      2069.66819134
  -V(xc)+E(xc)   XCENC  =      1528.32100987
  PAW double counting   =     61016.14266218   -60408.29001354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.82436702
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19051309 eV

  energy without entropy =    -1021.19051309  energy(sigma->0) =    -1021.19051309
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2947: real time      0.2949
    SETDIJ:  cpu time      3.7133: real time      3.7152
     EDDAV:  cpu time     25.3406: real time     25.3578
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1016: real time      0.1016
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.4527: real time     29.4720

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1085900E-05  (-0.6632430E-06)
 number of electron     761.9999989 magnetization       0.0000000
 augmentation part      -16.2472861 magnetization       0.0052710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10757.04629615
  -exchange      EXHF   =      2069.66822223
  -V(xc)+E(xc)   XCENC  =      1528.32103941
  PAW double counting   =     61016.13863141   -60408.28627914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.82398077
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19051418 eV

  energy without entropy =    -1021.19051418  energy(sigma->0) =    -1021.19051418
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2973
    SETDIJ:  cpu time      3.6962: real time      3.6977
     EDDAV:  cpu time     25.2044: real time     25.2230
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.2608: real time     29.2970

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1031647E-05  (-0.5901985E-06)
 number of electron     761.9999989 magnetization       0.0000000
 augmentation part      -16.2472942 magnetization       0.0052525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10757.04641343
  -exchange      EXHF   =      2069.66811316
  -V(xc)+E(xc)   XCENC  =      1528.32104806
  PAW double counting   =     61016.13646920   -60408.28438578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.82349525
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19051521 eV

  energy without entropy =    -1021.19051521  energy(sigma->0) =    -1021.19051521
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2956
    SETDIJ:  cpu time      3.7081: real time      3.7102
     EDDAV:  cpu time     25.2151: real time     25.2331
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.2027: real time     29.2401

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.9905098E-06  (-0.5522524E-06)
 number of electron     761.9999989 magnetization       0.0000000
 augmentation part      -16.2472942 magnetization       0.0052525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.27480916
  -Hartree energ DENC   =    -10757.04645607
  -exchange      EXHF   =      2069.66811969
  -V(xc)+E(xc)   XCENC  =      1528.32105356
  PAW double counting   =     61016.13569170   -60408.28373275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.82334116
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19051620 eV

  energy without entropy =    -1021.19051620  energy(sigma->0) =    -1021.19051620
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6739       2 -73.6387       3 -73.6562       4 -73.6467       5 -73.7614
       6 -73.6893       7 -73.7018       8 -73.7125       9 -73.5320      10 -73.6720
      11 -73.6551      12 -73.7236      13 -73.6240      14 -73.6382      15 -73.5920
      16 -73.7337      17 -69.8726      18 -73.6759      19 -73.6558      20 -73.5210
      21 -69.8264      22 -73.5691      23 -73.6600      24 -73.7140      25 -73.6363
      26 -73.5993      27 -73.6391      28 -73.6668      29 -73.6239      30 -73.6670
      31 -73.5941      32 -73.6659      33 -61.2788      34 -61.1693      35 -61.3006
      36 -61.1756      37 -61.3486      38 -61.3287      39 -61.1596      40 -61.2202
      41 -61.2646      42 -61.3810      43 -61.2488      44 -61.1894      45 -61.2852
      46 -61.3085      47 -61.1804      48 -61.1641      49 -61.1927      50 -61.2868
      51 -61.2669      52 -61.2040      53 -61.2254      54 -61.3538      55 -61.2630
      56 -61.1775      57 -61.2871      58 -61.3620      59 -61.2079      60 -61.1763
      61 -61.2871      62 -61.2384      63 -61.3490      64 -61.4792      65 -61.2347
      66 -61.2466      67 -61.3069      68 -61.2034      69 -61.3138      70 -61.2756
      71 -61.2514      72 -61.1627      73 -61.1759      74 -61.2680      75 -61.1963
      76 -61.2482      77 -61.3214      78 -61.2159      79 -61.1750      80 -61.0120
      81 -61.1937      82 -61.4536      83 -61.1450      84 -61.2719      85 -61.2662
      86 -61.2579      87 -61.2134      88 -61.3192      89 -61.2078      90 -61.2918
      91 -61.1969      92 -61.2305      93 -61.1925      94 -61.2910      95 -61.2674



 E-fermi :   7.9033     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.9250003831

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5252      1.00000
      2     -30.3908      1.00000
      3     -30.3846      1.00000
      4     -30.3778      1.00000
      5     -30.3747      1.00000
      6     -30.3687      1.00000
      7     -30.3382      1.00000
      8     -30.3155      1.00000
      9     -30.3052      1.00000
     10     -30.3034      1.00000
     11     -30.2962      1.00000
     12     -30.2914      1.00000
     13     -30.2883      1.00000
     14     -30.2865      1.00000
     15     -30.2830      1.00000
     16     -30.2781      1.00000
     17     -30.2748      1.00000
     18     -30.2711      1.00000
     19     -30.2670      1.00000
     20     -30.2651      1.00000
     21     -30.2570      1.00000
     22     -30.2305      1.00000
     23     -30.2091      1.00000
     24     -30.2023      1.00000
     25     -30.1977      1.00000
     26     -30.1943      1.00000
     27     -30.1862      1.00000
     28     -30.1819      1.00000
     29     -30.1766      1.00000
     30     -30.1625      1.00000
     31     -28.3586      1.00000
     32     -27.9650      1.00000
     33     -16.0986      1.00000
     34     -16.0425      1.00000
     35     -16.0400      1.00000
     36     -15.7689      1.00000
     37     -15.6995      1.00000
     38     -15.6874      1.00000
     39     -15.6750      1.00000
     40     -15.4057      1.00000
     41     -15.3094      1.00000
     42     -15.3024      1.00000
     43     -15.2998      1.00000
     44     -15.2778      1.00000
     45     -15.2563      1.00000
     46     -15.2420      1.00000
     47     -15.2356      1.00000
     48     -15.2339      1.00000
     49     -15.2016      1.00000
     50     -15.1712      1.00000
     51     -15.1669      1.00000
     52     -15.1607      1.00000
     53     -15.1525      1.00000
     54     -15.1471      1.00000
     55     -15.1380      1.00000
     56     -15.1354      1.00000
     57     -15.1297      1.00000
     58     -15.1241      1.00000
     59     -15.1145      1.00000
     60     -15.1011      1.00000
     61     -15.0971      1.00000
     62     -15.0885      1.00000
     63     -15.0715      1.00000
     64     -15.0255      1.00000
     65     -15.0049      1.00000
     66     -14.9320      1.00000
     67     -14.8976      1.00000
     68     -14.8621      1.00000
     69     -14.5912      1.00000
     70     -14.4568      1.00000
     71     -14.4406      1.00000
     72     -14.4262      1.00000
     73     -14.3750      1.00000
     74     -14.3475      1.00000
     75     -14.3437      1.00000
     76     -14.3026      1.00000
     77     -14.2718      1.00000
     78     -14.2672      1.00000
     79     -14.2448      1.00000
     80     -14.2430      1.00000
     81     -13.8456      1.00000
     82     -13.2817      1.00000
     83     -13.1793      1.00000
     84     -13.1764      1.00000
     85     -13.1620      1.00000
     86     -13.1559      1.00000
     87     -13.1195      1.00000
     88     -13.1153      1.00000
     89     -12.9860      1.00000
     90     -12.7954      1.00000
     91     -12.7782      1.00000
     92     -12.7487      1.00000
     93     -12.7394      1.00000
     94     -12.7307      1.00000
     95     -12.3474      1.00000
     96     -12.0635      1.00000
     97     -12.0452      1.00000
     98     -12.0395      1.00000
     99     -12.0344      1.00000
    100     -12.0333      1.00000
    101     -12.0263      1.00000
    102     -12.0056      1.00000
    103     -11.9695      1.00000
    104     -11.9609      1.00000
    105     -11.9492      1.00000
    106     -11.9003      1.00000
    107     -11.8892      1.00000
    108     -11.7029      1.00000
    109     -11.7005      1.00000
    110     -11.6944      1.00000
    111     -11.6873      1.00000
    112     -11.6787      1.00000
    113     -11.6723      1.00000
    114     -11.6642      1.00000
    115     -11.6577      1.00000
    116     -11.6535      1.00000
    117     -11.6418      1.00000
    118     -11.6373      1.00000
    119     -11.6278      1.00000
    120     -11.6188      1.00000
    121     -11.6094      1.00000
    122     -11.6065      1.00000
    123     -11.6040      1.00000
    124     -11.5971      1.00000
    125     -11.5945      1.00000
    126     -11.5932      1.00000
    127     -11.5898      1.00000
    128     -11.5868      1.00000
    129     -11.5847      1.00000
    130     -11.5794      1.00000
    131     -11.5739      1.00000
    132     -11.5737      1.00000
    133     -11.5651      1.00000
    134     -11.3900      1.00000
    135     -11.3822      1.00000
    136     -11.3441      1.00000
    137     -11.3321      1.00000
    138     -11.0430      1.00000
    139     -10.9960      1.00000
    140     -10.9306      1.00000
    141     -10.9239      1.00000
    142     -10.6937      1.00000
    143     -10.3953      1.00000
    144     -10.0841      1.00000
    145     -10.0754      1.00000
    146     -10.0514      1.00000
    147     -10.0230      1.00000
    148     -10.0126      1.00000
    149      -9.9755      1.00000
    150      -9.9581      1.00000
    151      -9.9329      1.00000
    152      -9.9300      1.00000
    153      -9.9123      1.00000
    154      -9.8482      1.00000
    155      -9.6547      1.00000
    156      -9.6029      1.00000
    157      -9.5741      1.00000
    158      -9.5652      1.00000
    159      -9.5437      1.00000
    160      -9.5126      1.00000
    161      -9.5063      1.00000
    162      -9.5046      1.00000
    163      -9.4996      1.00000
    164      -9.4527      1.00000
    165      -9.4288      1.00000
    166      -9.4097      1.00000
    167      -9.4040      1.00000
    168      -9.3739      1.00000
    169      -9.3677      1.00000
    170      -9.3482      1.00000
    171      -9.2920      1.00000
    172      -9.2832      1.00000
    173      -9.2799      1.00000
    174      -9.2509      1.00000
    175      -9.2425      1.00000
    176      -9.2202      1.00000
    177      -9.2110      1.00000
    178      -9.1636      1.00000
    179      -9.0315      1.00000
    180      -9.0248      1.00000
    181      -9.0126      1.00000
    182      -8.8852      1.00000
    183      -8.8680      1.00000
    184      -8.7944      1.00000
    185      -8.6080      1.00000
    186      -8.4328      1.00000
    187      -8.4259      1.00000
    188      -8.4186      1.00000
    189      -7.7826      1.00000
    190      -7.6806      1.00000
    191      -7.6736      1.00000
    192       0.2608      1.00000
    193       0.2646      1.00000
    194       0.2698      1.00000
    195       0.2708      1.00000
    196       0.2776      1.00000
    197       0.2880      1.00000
    198       1.1627      1.00000
    199       1.1859      1.00000
    200       1.1915      1.00000
    201       1.2008      1.00000
    202       1.2202      1.00000
    203       1.2488      1.00000
    204       1.2537      1.00000
    205       1.2574      1.00000
    206       1.2610      1.00000
    207       1.2653      1.00000
    208       1.2947      1.00000
    209       1.3160      1.00000
    210       1.3282      1.00000
    211       1.3327      1.00000
    212       1.3431      1.00000
    213       1.3452      1.00000
    214       1.3548      1.00000
    215       1.3622      1.00000
    216       1.3771      1.00000
    217       1.3829      1.00000
    218       1.3855      1.00000
    219       1.4059      1.00000
    220       1.4380      1.00000
    221       1.4668      1.00000
    222       1.4685      1.00000
    223       1.4768      1.00000
    224       1.5818      1.00000
    225       1.5983      1.00000
    226       1.6108      1.00000
    227       1.6215      1.00000
    228       1.6291      1.00000
    229       1.6347      1.00000
    230       1.6402      1.00000
    231       1.6422      1.00000
    232       1.6676      1.00000
    233       1.6804      1.00000
    234       1.6809      1.00000
    235       1.6889      1.00000
    236       1.6944      1.00000
    237       1.6976      1.00000
    238       1.7162      1.00000
    239       1.7192      1.00000
    240       1.7252      1.00000
    241       1.7328      1.00000
    242       1.7419      1.00000
    243       1.7470      1.00000
    244       1.8009      1.00000
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    253       2.0086      1.00000
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    280       2.9783      1.00000
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    300       3.2860      1.00000
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    463       8.9849      0.00000
    464       8.9905      0.00000
 Fermi energy:         7.9032541987

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5253      1.00000
      2     -30.3909      1.00000
      3     -30.3847      1.00000
      4     -30.3778      1.00000
      5     -30.3747      1.00000
      6     -30.3691      1.00000
      7     -30.3382      1.00000
      8     -30.3157      1.00000
      9     -30.3053      1.00000
     10     -30.3031      1.00000
     11     -30.2965      1.00000
     12     -30.2913      1.00000
     13     -30.2883      1.00000
     14     -30.2867      1.00000
     15     -30.2829      1.00000
     16     -30.2774      1.00000
     17     -30.2749      1.00000
     18     -30.2725      1.00000
     19     -30.2667      1.00000
     20     -30.2650      1.00000
     21     -30.2563      1.00000
     22     -30.2305      1.00000
     23     -30.2093      1.00000
     24     -30.2025      1.00000
     25     -30.1974      1.00000
     26     -30.1942      1.00000
     27     -30.1878      1.00000
     28     -30.1832      1.00000
     29     -30.1754      1.00000
     30     -30.1604      1.00000
     31     -28.3947      1.00000
     32     -27.9276      1.00000
     33     -16.0987      1.00000
     34     -16.0425      1.00000
     35     -16.0400      1.00000
     36     -15.7689      1.00000
     37     -15.6996      1.00000
     38     -15.6875      1.00000
     39     -15.6752      1.00000
     40     -15.4058      1.00000
     41     -15.3097      1.00000
     42     -15.3030      1.00000
     43     -15.2995      1.00000
     44     -15.2782      1.00000
     45     -15.2561      1.00000
     46     -15.2420      1.00000
     47     -15.2356      1.00000
     48     -15.2339      1.00000
     49     -15.2017      1.00000
     50     -15.1711      1.00000
     51     -15.1667      1.00000
     52     -15.1608      1.00000
     53     -15.1525      1.00000
     54     -15.1468      1.00000
     55     -15.1380      1.00000
     56     -15.1355      1.00000
     57     -15.1305      1.00000
     58     -15.1240      1.00000
     59     -15.1145      1.00000
     60     -15.1011      1.00000
     61     -15.0967      1.00000
     62     -15.0884      1.00000
     63     -15.0721      1.00000
     64     -15.0254      1.00000
     65     -15.0052      1.00000
     66     -14.9358      1.00000
     67     -14.8939      1.00000
     68     -14.8617      1.00000
     69     -14.5918      1.00000
     70     -14.4568      1.00000
     71     -14.4405      1.00000
     72     -14.4263      1.00000
     73     -14.3751      1.00000
     74     -14.3475      1.00000
     75     -14.3439      1.00000
     76     -14.3018      1.00000
     77     -14.2754      1.00000
     78     -14.2716      1.00000
     79     -14.2402      1.00000
     80     -14.2392      1.00000
     81     -13.8456      1.00000
     82     -13.2818      1.00000
     83     -13.1796      1.00000
     84     -13.1767      1.00000
     85     -13.1616      1.00000
     86     -13.1563      1.00000
     87     -13.1192      1.00000
     88     -13.1151      1.00000
     89     -12.9859      1.00000
     90     -12.7955      1.00000
     91     -12.7783      1.00000
     92     -12.7487      1.00000
     93     -12.7394      1.00000
     94     -12.7306      1.00000
     95     -12.3475      1.00000
     96     -12.0636      1.00000
     97     -12.0459      1.00000
     98     -12.0399      1.00000
     99     -12.0351      1.00000
    100     -12.0327      1.00000
    101     -12.0254      1.00000
    102     -12.0057      1.00000
    103     -11.9699      1.00000
    104     -11.9616      1.00000
    105     -11.9485      1.00000
    106     -11.8990      1.00000
    107     -11.8904      1.00000
    108     -11.7028      1.00000
    109     -11.7006      1.00000
    110     -11.6945      1.00000
    111     -11.6871      1.00000
    112     -11.6787      1.00000
    113     -11.6724      1.00000
    114     -11.6641      1.00000
    115     -11.6579      1.00000
    116     -11.6534      1.00000
    117     -11.6416      1.00000
    118     -11.6374      1.00000
    119     -11.6279      1.00000
    120     -11.6190      1.00000
    121     -11.6098      1.00000
    122     -11.6069      1.00000
    123     -11.6041      1.00000
    124     -11.5972      1.00000
    125     -11.5947      1.00000
    126     -11.5933      1.00000
    127     -11.5893      1.00000
    128     -11.5864      1.00000
    129     -11.5851      1.00000
    130     -11.5789      1.00000
    131     -11.5736      1.00000
    132     -11.5731      1.00000
    133     -11.5649      1.00000
    134     -11.3900      1.00000
    135     -11.3831      1.00000
    136     -11.3488      1.00000
    137     -11.3277      1.00000
    138     -11.0493      1.00000
    139     -11.0014      1.00000
    140     -10.9298      1.00000
    141     -10.9179      1.00000
    142     -10.6968      1.00000
    143     -10.3960      1.00000
    144     -10.0842      1.00000
    145     -10.0753      1.00000
    146     -10.0514      1.00000
    147     -10.0230      1.00000
    148     -10.0117      1.00000
    149      -9.9764      1.00000
    150      -9.9575      1.00000
    151      -9.9363      1.00000
    152      -9.9351      1.00000
    153      -9.9044      1.00000
    154      -9.8456      1.00000
    155      -9.6563      1.00000
    156      -9.6036      1.00000
    157      -9.5771      1.00000
    158      -9.5596      1.00000
    159      -9.5440      1.00000
    160      -9.5113      1.00000
    161      -9.5070      1.00000
    162      -9.5052      1.00000
    163      -9.4974      1.00000
    164      -9.4498      1.00000
    165      -9.4294      1.00000
    166      -9.4165      1.00000
    167      -9.4063      1.00000
    168      -9.3745      1.00000
    169      -9.3667      1.00000
    170      -9.3481      1.00000
    171      -9.2902      1.00000
    172      -9.2837      1.00000
    173      -9.2829      1.00000
    174      -9.2475      1.00000
    175      -9.2425      1.00000
    176      -9.2219      1.00000
    177      -9.2097      1.00000
    178      -9.1642      1.00000
    179      -9.0298      1.00000
    180      -9.0250      1.00000
    181      -9.0168      1.00000
    182      -8.8811      1.00000
    183      -8.8644      1.00000
    184      -8.7955      1.00000
    185      -8.6120      1.00000
    186      -8.4308      1.00000
    187      -8.4222      1.00000
    188      -8.4137      1.00000
    189      -7.7822      1.00000
    190      -7.6799      1.00000
    191      -7.6733      1.00000
    192       0.2605      1.00000
    193       0.2649      1.00000
    194       0.2698      1.00000
    195       0.2708      1.00000
    196       0.2776      1.00000
    197       0.2879      1.00000
    198       1.1627      1.00000
    199       1.1858      1.00000
    200       1.1916      1.00000
    201       1.2011      1.00000
    202       1.2200      1.00000
    203       1.2487      1.00000
    204       1.2537      1.00000
    205       1.2573      1.00000
    206       1.2607      1.00000
    207       1.2655      1.00000
    208       1.2947      1.00000
    209       1.3160      1.00000
    210       1.3283      1.00000
    211       1.3325      1.00000
    212       1.3429      1.00000
    213       1.3453      1.00000
    214       1.3544      1.00000
    215       1.3623      1.00000
    216       1.3771      1.00000
    217       1.3830      1.00000
    218       1.3855      1.00000
    219       1.4058      1.00000
    220       1.4373      1.00000
    221       1.4669      1.00000
    222       1.4692      1.00000
    223       1.4763      1.00000
    224       1.5818      1.00000
    225       1.5981      1.00000
    226       1.6108      1.00000
    227       1.6218      1.00000
    228       1.6283      1.00000
    229       1.6343      1.00000
    230       1.6401      1.00000
    231       1.6428      1.00000
    232       1.6675      1.00000
    233       1.6807      1.00000
    234       1.6813      1.00000
    235       1.6887      1.00000
    236       1.6945      1.00000
    237       1.6974      1.00000
    238       1.7160      1.00000
    239       1.7192      1.00000
    240       1.7251      1.00000
    241       1.7328      1.00000
    242       1.7418      1.00000
    243       1.7470      1.00000
    244       1.8010      1.00000
    245       1.8194      1.00000
    246       1.8280      1.00000
    247       1.8609      1.00000
    248       1.8701      1.00000
    249       1.8977      1.00000
    250       1.9129      1.00000
    251       1.9750      1.00000
    252       1.9823      1.00000
    253       2.0089      1.00000
    254       2.0192      1.00000
    255       2.0268      1.00000
    256       2.0394      1.00000
    257       2.0958      1.00000
    258       2.1031      1.00000
    259       2.1321      1.00000
    260       2.1522      1.00000
    261       2.1874      1.00000
    262       2.1990      1.00000
    263       2.2411      1.00000
    264       2.2498      1.00000
    265       2.2524      1.00000
    266       2.4904      1.00000
    267       2.4964      1.00000
    268       2.5070      1.00000
    269       2.5141      1.00000
    270       2.5158      1.00000
    271       2.5197      1.00000
    272       2.5356      1.00000
    273       2.5535      1.00000
    274       2.5740      1.00000
    275       2.6696      1.00000
    276       2.6979      1.00000
    277       2.7038      1.00000
    278       2.8758      1.00000
    279       2.9679      1.00000
    280       2.9785      1.00000
    281       2.9822      1.00000
    282       3.0085      1.00000
    283       3.0141      1.00000
    284       3.0359      1.00000
    285       3.0472      1.00000
    286       3.0668      1.00000
    287       3.0925      1.00000
    288       3.1263      1.00000
    289       3.1337      1.00000
    290       3.1485      1.00000
    291       3.1659      1.00000
    292       3.1797      1.00000
    293       3.1928      1.00000
    294       3.1967      1.00000
    295       3.2297      1.00000
    296       3.2364      1.00000
    297       3.2461      1.00000
    298       3.2655      1.00000
    299       3.2793      1.00000
    300       3.2866      1.00000
    301       3.2976      1.00000
    302       3.3046      1.00000
    303       3.3137      1.00000
    304       3.3237      1.00000
    305       3.3334      1.00000
    306       3.3362      1.00000
    307       3.3451      1.00000
    308       3.3613      1.00000
    309       3.3666      1.00000
    310       3.3770      1.00000
    311       3.3882      1.00000
    312       3.3974      1.00000
    313       3.4426      1.00000
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    315       3.4587      1.00000
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    318       3.5191      1.00000
    319       3.5280      1.00000
    320       3.5298      1.00000
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    325       3.6159      1.00000
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    327       3.6671      1.00000
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    330       3.7333      1.00000
    331       3.7519      1.00000
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    334       3.8111      1.00000
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    384       8.4824      0.00000
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    389       8.5770      0.00000
    390       8.5815      0.00000
    391       8.5988      0.00000
    392       8.6249      0.00000
    393       8.6289      0.00000
    394       8.6391      0.00000
    395       8.6401      0.00000
    396       8.6438      0.00000
    397       8.6490      0.00000
    398       8.6506      0.00000
    399       8.6527      0.00000
    400       8.6544      0.00000
    401       8.6570      0.00000
    402       8.6664      0.00000
    403       8.6699      0.00000
    404       8.6728      0.00000
    405       8.6785      0.00000
    406       8.6900      0.00000
    407       8.6994      0.00000
    408       8.7075      0.00000
    409       8.7161      0.00000
    410       8.7235      0.00000
    411       8.7411      0.00000
    412       8.7427      0.00000
    413       8.7529      0.00000
    414       8.7675      0.00000
    415       8.7694      0.00000
    416       8.7715      0.00000
    417       8.7741      0.00000
    418       8.7762      0.00000
    419       8.7767      0.00000
    420       8.7774      0.00000
    421       8.7815      0.00000
    422       8.7841      0.00000
    423       8.7861      0.00000
    424       8.7872      0.00000
    425       8.7919      0.00000
    426       8.7936      0.00000
    427       8.7958      0.00000
    428       8.7980      0.00000
    429       8.8023      0.00000
    430       8.8083      0.00000
    431       8.8151      0.00000
    432       8.8197      0.00000
    433       8.8241      0.00000
    434       8.8263      0.00000
    435       8.8314      0.00000
    436       8.8342      0.00000
    437       8.8401      0.00000
    438       8.8456      0.00000
    439       8.8531      0.00000
    440       8.8587      0.00000
    441       8.8627      0.00000
    442       8.8648      0.00000
    443       8.8680      0.00000
    444       8.8765      0.00000
    445       8.8795      0.00000
    446       8.8824      0.00000
    447       8.8844      0.00000
    448       8.8880      0.00000
    449       8.8889      0.00000
    450       8.9015      0.00000
    451       8.9047      0.00000
    452       8.9289      0.00000
    453       8.9425      0.00000
    454       8.9468      0.00000
    455       8.9573      0.00000
    456       8.9674      0.00000
    457       8.9711      0.00000
    458       8.9739      0.00000
    459       8.9773      0.00000
    460       8.9783      0.00000
    461       8.9815      0.00000
    462       8.9849      0.00000
    463       8.9874      0.00000
    464       8.9934      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.759 -16.335   0.003   0.004   0.009  -0.002  -0.002  -0.006
-16.335   8.079  -0.002  -0.002  -0.004   0.001   0.001   0.003
  0.003  -0.002  10.597   0.003  -0.002  -5.315  -0.003   0.002
  0.004  -0.002   0.003  10.597   0.000  -0.003  -5.316   0.001
  0.009  -0.004  -0.002   0.000  10.596   0.002   0.001  -5.316
 -0.002   0.001  -5.315  -0.003   0.002  14.042   0.002  -0.002
 -0.002   0.001  -0.003  -5.316   0.001   0.002  14.042  -0.001
 -0.006   0.003   0.002   0.001  -5.316  -0.002  -0.001  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.001  -0.000  -0.000
  0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.001  -0.001   0.000  -0.001   0.001
 -0.000  -0.000   0.000   0.003   0.001  -0.000  -0.001  -0.001
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.001
  0.002  -0.001  -0.005  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.002  -0.002  -0.000   0.001   0.001   0.000
 -0.000   0.000   0.001  -0.002   0.003  -0.001   0.001  -0.002
  0.000   0.000  -0.000  -0.005  -0.002   0.000   0.003   0.001
  0.000  -0.000   0.002   0.000  -0.005  -0.001   0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.001   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.002  -0.001   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.002
 pseudopotential strength for first ion, spin component:           2
 21.759 -16.335   0.003   0.004   0.009  -0.002  -0.002  -0.006
-16.335   8.079  -0.002  -0.002  -0.004   0.001   0.001   0.003
  0.003  -0.002  10.597   0.003  -0.002  -5.315  -0.003   0.002
  0.004  -0.002   0.003  10.597   0.000  -0.003  -5.316   0.001
  0.009  -0.004  -0.002   0.000  10.596   0.002   0.001  -5.316
 -0.002   0.001  -5.315  -0.003   0.002  14.042   0.002  -0.002
 -0.002   0.001  -0.003  -5.316   0.001   0.002  14.042  -0.001
 -0.006   0.003   0.002   0.001  -5.316  -0.002  -0.001  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.001  -0.000  -0.000
  0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.001  -0.001   0.000  -0.001   0.001
 -0.000  -0.000   0.000   0.003   0.001  -0.000  -0.001  -0.001
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.001
  0.002  -0.001  -0.005  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.002  -0.002  -0.000   0.001   0.001   0.000
 -0.000   0.000   0.001  -0.002   0.003  -0.001   0.001  -0.002
  0.000   0.000  -0.000  -0.005  -0.002   0.000   0.003   0.001
  0.000  -0.000   0.002   0.000  -0.005  -0.001   0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.001   0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.001  -0.002
  0.000   0.000   0.002   0.001  -0.001  -0.002  -0.001   0.000
 -0.001   0.000   0.000   0.000  -0.010   0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.309   0.946   0.002   0.002   0.008  -0.001  -0.001  -0.003  -0.013   0.029   0.001   0.003   0.002  -0.002   0.007   0.000
  0.000   0.002   2.059   0.001  -0.000  -0.082  -0.001   0.000   0.005   0.004   0.001  -0.001   0.002  -0.000   0.000   0.000
  0.000   0.002   0.001   2.060   0.000  -0.001  -0.083  -0.000  -0.001   0.003  -0.002   0.006  -0.001  -0.000   0.000  -0.000
  0.001   0.008  -0.000   0.000   2.061   0.000  -0.000  -0.083   0.002  -0.001   0.000   0.001   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.002  -0.001  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.001  -0.001  -0.083  -0.000   0.001   0.018   0.000   0.000  -0.001   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.000  -0.003   0.000  -0.000  -0.083  -0.000   0.000   0.018  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000  -0.000
  0.000  -0.013   0.005  -0.001   0.002  -0.002   0.000  -0.001   0.769   0.005   0.000   0.032   0.002   0.151   0.002   0.000
  0.000   0.029   0.004   0.003  -0.001  -0.001  -0.001   0.000   0.005   0.766  -0.003  -0.013  -0.001   0.002   0.150  -0.000
  0.000   0.001   0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.003   0.265  -0.008  -0.001   0.000  -0.000   0.048
  0.000   0.003  -0.001   0.006   0.001   0.000  -0.003  -0.001   0.032  -0.013  -0.008   0.771   0.002   0.007  -0.002  -0.002
 -0.001   0.002   0.002  -0.001   0.001  -0.001   0.000  -0.000   0.002  -0.001  -0.001   0.002   0.266   0.000  -0.000  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.151   0.002   0.000   0.007   0.000   0.031   0.000   0.000
  0.000   0.007   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.150  -0.000  -0.002  -0.000   0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.048  -0.002  -0.000   0.000  -0.000   0.009
 -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.007  -0.002  -0.002   0.151   0.000   0.002  -0.001  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.000
 -0.000   0.034   0.256   0.012  -0.005  -0.163  -0.011   0.003   0.031   0.009  -0.004  -0.013   0.015   0.005   0.001  -0.001
  0.000  -0.013   0.005  -0.009   0.023  -0.007   0.009  -0.029   0.040   0.090   0.008   0.051  -0.007   0.007   0.018   0.002
 -0.003   0.023   0.190  -0.004  -0.000  -0.125  -0.007   0.003   0.028  -0.014   0.017   0.002   0.004   0.005  -0.003   0.003
  0.002  -0.034  -0.012  -0.312  -0.007   0.016   0.204   0.007   0.013  -0.006   0.013  -0.037   0.008   0.003  -0.000   0.002
 -0.001   0.039  -0.001  -0.015   0.189   0.003   0.005  -0.126   0.019   0.002   0.029  -0.016   0.002   0.004   0.000   0.005
  0.003  -0.010   0.007   0.011  -0.002   0.001  -0.002  -0.002  -0.006   0.025   0.002   0.002   0.015  -0.001   0.005   0.000
 -0.000  -0.041   0.010  -0.003  -0.237  -0.006   0.002   0.160   0.008   0.002   0.006  -0.020   0.020   0.002   0.000   0.001
  0.000  -0.038  -0.323  -0.016   0.007   0.185   0.013  -0.004  -0.035  -0.011   0.004   0.013  -0.018  -0.006  -0.001   0.001
 -0.000   0.013  -0.006   0.013  -0.031   0.007  -0.011   0.032  -0.045  -0.099  -0.009  -0.057   0.008  -0.008  -0.020  -0.002
  0.003  -0.025  -0.242   0.003   0.002   0.143   0.008  -0.003  -0.032   0.015  -0.020  -0.002  -0.004  -0.006   0.004  -0.003
 -0.002   0.038   0.017   0.396   0.009  -0.018  -0.232  -0.008  -0.014   0.008  -0.015   0.043  -0.010  -0.003   0.001  -0.003
  0.001  -0.044   0.002   0.018  -0.240  -0.003  -0.006   0.143  -0.021  -0.003  -0.032   0.017  -0.002  -0.004  -0.001  -0.006
 -0.004   0.011  -0.008  -0.012   0.002  -0.001   0.002   0.002   0.006  -0.028  -0.003  -0.002  -0.017   0.002  -0.006  -0.000
 -0.000   0.047  -0.013   0.003   0.302   0.007  -0.002  -0.182  -0.009  -0.002  -0.006   0.023  -0.022  -0.002  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.50     10.97
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.033   5.847   0.953   0.786   9.620
    3        2.032   5.847   0.951   0.784   9.614
    4        2.031   5.846   0.941   0.780   9.598
    5        2.030   5.843   0.927   0.772   9.572
    6        2.031   5.845   0.937   0.779   9.592
    7        2.031   5.846   0.938   0.778   9.593
    8        2.031   5.844   0.936   0.778   9.589
    9        2.042   5.840   1.026   0.814   9.722
   10        2.031   5.845   0.940   0.780   9.597
   11        2.032   5.844   0.942   0.782   9.599
   12        2.030   5.844   0.928   0.773   9.574
   13        2.031   5.846   0.943   0.780   9.601
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.950   0.786   9.616
   16        2.030   5.844   0.930   0.775   9.578
   17        2.073   5.813   0.737   1.178   9.800
   18        2.030   5.845   0.934   0.776   9.585
   19        2.032   5.847   0.949   0.783   9.611
   20        2.042   5.838   1.030   0.815   9.725
   21        2.072   5.814   0.730   1.178   9.795
   22        2.032   5.847   0.950   0.787   9.617
   23        2.032   5.847   0.948   0.783   9.610
   24        2.030   5.844   0.930   0.774   9.577
   25        2.032   5.846   0.944   0.783   9.605
   26        2.032   5.847   0.948   0.786   9.613
   27        2.031   5.845   0.941   0.781   9.598
   28        2.030   5.845   0.935   0.776   9.586
   29        2.033   5.847   0.952   0.786   9.619
   30        2.031   5.845   0.939   0.779   9.594
   31        2.032   5.847   0.948   0.787   9.614
   32        2.031   5.846   0.941   0.780   9.599
   33        1.576   3.501   0.000   0.000   5.077
   34        1.578   3.516   0.000   0.000   5.095
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.093
   37        1.578   3.514   0.000   0.000   5.092
   38        1.578   3.509   0.000   0.000   5.087
   39        1.577   3.511   0.000   0.000   5.088
   40        1.577   3.507   0.000   0.000   5.083
   41        1.577   3.506   0.000   0.000   5.082
   42        1.578   3.516   0.000   0.000   5.094
   43        1.577   3.508   0.000   0.000   5.084
   44        1.578   3.513   0.000   0.000   5.090
   45        1.577   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.087
   47        1.578   3.516   0.000   0.000   5.093
   48        1.576   3.505   0.000   0.000   5.081
   49        1.576   3.503   0.000   0.000   5.078
   50        1.576   3.500   0.000   0.000   5.076
   51        1.577   3.508   0.000   0.000   5.084
   52        1.576   3.503   0.000   0.000   5.080
   53        1.576   3.503   0.000   0.000   5.079
   54        1.578   3.514   0.000   0.000   5.092
   55        1.576   3.508   0.000   0.000   5.084
   56        1.576   3.504   0.000   0.000   5.080
   57        1.578   3.508   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.503   0.000   0.000   5.079
   60        1.578   3.516   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.081
   63        1.578   3.510   0.000   0.000   5.088
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.506   0.000   0.000   5.083
   66        1.577   3.503   0.000   0.000   5.080
   67        1.577   3.507   0.000   0.000   5.084
   68        1.575   3.497   0.000   0.000   5.072
   69        1.577   3.511   0.000   0.000   5.088
   70        1.577   3.507   0.000   0.000   5.084
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.496   0.000   0.000   5.070
   73        1.577   3.506   0.000   0.000   5.083
   74        1.578   3.507   0.000   0.000   5.084
   75        1.577   3.504   0.000   0.000   5.081
   76        1.577   3.506   0.000   0.000   5.083
   77        1.578   3.523   0.000   0.000   5.101
   78        1.577   3.505   0.000   0.000   5.081
   79        1.575   3.499   0.000   0.000   5.074
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.082
   82        1.579   3.521   0.000   0.000   5.099
   83        1.575   3.497   0.000   0.000   5.071
   84        1.577   3.520   0.000   0.000   5.097
   85        1.577   3.508   0.000   0.000   5.085
   86        1.577   3.503   0.000   0.000   5.080
   87        1.577   3.504   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.086
   89        1.577   3.504   0.000   0.000   5.081
   90        1.577   3.511   0.000   0.000   5.088
   91        1.577   3.505   0.000   0.000   5.082
   92        1.577   3.505   0.000   0.000   5.082
   93        1.577   3.507   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.507   0.000   0.000   5.084
--------------------------------------------------
tot        164.447 407.949  29.894  25.849 628.139



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000   0.000   0.000
    3       -0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.001  -0.001
    9       -0.000  -0.000  -0.000  -0.001  -0.001
   10        0.000  -0.000   0.000   0.000   0.001
   11       -0.000  -0.000   0.000   0.001   0.001
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.010
   15        0.000   0.000  -0.001  -0.008  -0.009
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.003   0.007  -0.020  -0.885  -0.894
   18        0.000   0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.001  -0.001
   21       -0.004  -0.007   0.018   0.890   0.897
   22       -0.000  -0.000   0.001   0.009   0.009
   23       -0.000   0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.010
   26        0.000   0.000  -0.001  -0.009  -0.010
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28        0.000   0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.010   0.011
   32       -0.000  -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.003   0.000   0.000  -0.003
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.003
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.003   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50        0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.003
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.004   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000  -0.002   0.006   0.003

    CHARGE:  cpu time      0.0756: real time      0.0756
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.5749: real time     54.6084
    FORNL :  cpu time      0.6465: real time      0.6465
    STRESS:  cpu time      1.9536: real time      1.9552
    FORCOR:  cpu time      0.2717: real time      0.2717
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18355.54332-18362.66476-18356.46776     3.99018    27.43428     5.41288
  Hartree  3586.32260  3583.08137  3587.64305     2.76470    12.93363    12.71051
  E(xc)   -2770.22601 -2770.22663 -2770.23808     0.00621     0.06172    -0.10102
  Local   -1464.26229 -1453.23918 -1464.71429    -6.54120   -40.16114   -20.21659
  n-local   724.86489   724.95946   724.99941    -0.13782    -0.66461     1.48389
  augment  -572.43035  -572.81449  -572.39570    -0.05661    -0.21778     1.48431
  Kinetic 15511.41433 15510.70993 15511.22671     0.14230     1.19418    -0.82969
  Fock     -982.64942  -981.97871  -982.57031    -0.01162    -0.32615    -1.87662
  -------------------------------------------------------------------------------------
  Total      37.66254    37.99909    37.65512     0.15612     0.25412    -1.93233
  in kB      48.82653    49.26285    48.81691     0.20240     0.32944    -2.50511
  external pressure =       48.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.353E+01 -.133E+02 -.122E+02   -.387E+01 0.132E+02 0.120E+02   0.283E+00 0.113E+00 0.114E+00   0.754E-04 -.817E-04 -.697E-04
   0.107E+02 0.251E+01 -.942E+01   -.107E+02 -.213E+01 0.924E+01   0.118E-01 -.453E+00 0.570E-01   -.868E-04 0.280E-03 -.433E-04
   0.108E+02 -.134E+02 -.225E+01   -.107E+02 0.132E+02 0.273E+01   -.410E-01 0.175E+00 -.360E+00   -.132E-03 -.833E-04 0.136E-03
   -.639E+01 -.802E+01 -.514E+01   0.638E+01 0.783E+01 0.514E+01   0.402E-02 0.141E+00 -.222E-01   -.718E-04 0.396E-04 -.114E-04
   -.382E+02 -.400E+02 -.433E+02   0.374E+02 0.398E+02 0.430E+02   0.568E+00 0.179E+00 0.190E+00   0.915E-04 0.201E-03 -.771E-04
   0.445E+02 0.425E+02 -.398E+02   -.442E+02 -.416E+02 0.395E+02   -.270E+00 -.761E+00 0.139E+00   0.157E-03 0.946E-05 -.172E-03
   0.459E+01 0.234E+01 -.437E+01   -.453E+01 -.234E+01 0.434E+01   0.192E-02 0.104E+00 -.132E-01   -.179E-03 -.250E-03 -.565E-04
   -.391E+02 -.467E+02 -.400E+02   0.383E+02 0.459E+02 0.392E+02   0.558E+00 0.611E+00 0.525E+00   0.139E-03 0.523E-04 0.133E-03
   0.120E+03 -.108E+03 -.117E+03   -.118E+03 0.107E+03 0.115E+03   -.116E+01 0.642E+00 0.105E+01   0.424E-04 0.231E-03 0.158E-03
   0.452E+02 0.395E+02 -.466E+02   -.448E+02 -.386E+02 0.463E+02   -.244E+00 -.710E+00 0.271E+00   -.115E-03 0.359E-04 0.202E-03
   0.413E+02 -.475E+02 0.394E+02   -.404E+02 0.466E+02 -.386E+02   -.580E+00 0.719E+00 -.546E+00   0.116E-03 -.697E-04 0.647E-04
   0.452E+02 -.410E+02 0.325E+02   -.449E+02 0.408E+02 -.318E+02   -.237E+00 0.735E-01 -.423E+00   -.190E-03 0.314E-03 0.952E-04
   0.623E+01 -.728E+01 0.395E+01   -.618E+01 0.724E+01 -.403E+01   -.624E-01 0.842E-01 0.699E-01   -.190E-03 -.286E-04 -.176E-03
   -.192E+02 0.320E+01 -.176E+02   0.195E+02 -.353E+01 0.179E+02   -.201E+00 0.189E+00 -.228E+00   -.157E-03 -.289E-04 -.183E-04
   0.294E+00 0.144E+02 -.179E+02   0.841E-01 -.147E+02 0.182E+02   -.341E+00 0.335E+00 -.221E+00   0.149E-03 -.140E-03 -.154E-03
   -.448E+02 -.368E+02 -.390E+02   0.445E+02 0.367E+02 0.382E+02   0.207E+00 0.544E-01 0.583E+00   -.373E-04 0.302E-03 0.174E-03
   -.118E+03 0.120E+03 -.112E+03   0.118E+03 -.121E+03 0.112E+03   0.225E+00 -.362E+00 0.129E+00   -.276E-03 -.112E-02 0.675E-03
   0.371E+02 0.415E+02 -.392E+02   -.370E+02 -.418E+02 0.391E+02   -.101E+00 0.315E+00 0.172E+00   0.246E-03 -.186E-03 0.225E-03
   -.128E+02 -.147E+02 0.147E+01   0.126E+02 0.145E+02 -.178E+01   0.734E-01 0.148E+00 0.308E+00   -.118E-03 0.248E-05 0.170E-04
   -.120E+03 -.117E+03 0.124E+03   0.119E+03 0.115E+03 -.122E+03   0.112E+01 0.950E+00 -.137E+01   0.196E-03 0.540E-03 -.129E-03
   0.106E+03 0.111E+03 0.109E+03   -.107E+03 -.112E+03 -.110E+03   -.305E-01 -.240E+00 -.101E+00   0.507E-03 0.426E-03 0.938E-03
   0.196E+02 0.185E+02 -.848E+00   -.199E+02 -.188E+02 0.526E+00   0.246E+00 0.315E+00 0.297E+00   -.282E-03 -.343E-03 0.694E-04
   -.142E+01 -.164E+02 0.109E+02   0.179E+01 0.162E+02 -.109E+02   -.311E+00 0.222E+00 0.210E-01   0.175E-03 -.136E-04 -.990E-04
   0.377E+02 -.419E+02 0.460E+02   -.370E+02 0.416E+02 -.458E+02   -.571E+00 0.124E+00 -.239E+00   0.555E-04 0.366E-03 -.236E-03
   0.212E+02 0.430E+01 0.229E+02   -.215E+02 -.457E+01 -.232E+02   0.221E+00 0.134E+00 0.191E+00   -.260E-03 0.787E-04 -.227E-03
   -.155E+02 0.143E+02 -.173E+01   0.158E+02 -.146E+02 0.206E+01   -.359E+00 0.340E+00 -.230E+00   -.180E-03 -.273E-03 0.136E-03
   -.388E+02 0.424E+02 0.418E+02   0.385E+02 -.416E+02 -.416E+02   0.967E-01 -.743E+00 -.247E+00   -.200E-04 -.472E-04 0.124E-04
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   -.338E+01 0.558E+01 -.837E+01   0.369E+01 -.531E+01 0.848E+01   -.335E+00 -.278E+00 -.134E+00   -.953E-04 -.848E-04 0.147E-04
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   0.217E+02 -.211E+02 -.780E+02   -.231E+02 0.224E+02 0.780E+02   0.118E+01 -.107E+01 -.323E-01   0.170E-04 -.373E-04 0.594E-04
   0.170E+02 0.105E+02 -.165E+02   -.170E+02 -.976E+01 0.165E+02   -.689E-01 -.611E+00 0.402E-01   0.626E-04 -.297E-04 -.281E-06
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   0.207E+02 -.282E+01 0.596E+01   -.210E+02 0.284E+01 -.629E+01   0.313E+00 -.490E-02 0.322E+00   -.879E-05 0.750E-04 -.728E-04
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   -.204E+02 0.208E+01 0.816E+00   0.209E+02 -.218E+01 -.839E+00   -.433E+00 0.983E-01 0.332E-01   0.121E-04 0.461E-05 0.998E-04
   -.178E+02 0.160E+02 0.179E+02   0.179E+02 -.160E+02 -.181E+02   -.152E-01 -.871E-01 0.147E+00   0.227E-04 -.890E-04 0.589E-05
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   -.176E+02 0.938E+00 -.316E+01   0.176E+02 -.126E+01 0.320E+01   0.302E-01 0.312E+00 -.861E-01   -.582E-05 -.176E-05 -.113E-03
   -.188E+01 0.187E+02 0.201E+01   0.199E+01 -.187E+02 -.229E+01   -.846E-01 -.552E-01 0.232E+00   0.106E-03 -.553E-04 -.171E-03
   -.386E+01 0.143E+01 0.137E+01   0.463E+01 -.146E+01 -.151E+01   -.681E+00 -.499E-01 0.185E+00   0.221E-04 -.492E-04 -.755E-04
   -.339E+01 0.358E+01 -.173E+01   0.348E+01 -.404E+01 0.190E+01   -.470E-01 0.349E+00 -.194E+00   0.456E-05 -.503E-05 -.653E-04
 -----------------------------------------------------------------------------------------------
   0.171E+00 -.408E+01 0.327E+00   0.270E-12 -.167E-12 0.917E-13   -.867E-01 0.159E+01 -.167E+00   0.532E-03 -.282E-03 0.669E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38007      0.00926     -0.03959         0.029304      0.023922     -0.052049
      8.07536      2.72884     -0.04164         0.081632     -0.202119     -0.116566
      8.07980      0.00691      2.65304         0.043071      0.039637      0.022090
      0.02036      0.03409     10.71341        -0.011964      0.001228     -0.029309
      2.69520      2.70925     -0.00167        -0.093141     -0.009806     -0.070752
      5.38628      5.40561      0.01004        -0.074812     -0.043584     -0.155964
      8.06550      8.07426     10.72078         0.059800      0.141726     -0.051869
      2.69057      0.04828      2.67513        -0.068709     -0.103676     -0.075090
      5.47767      2.62670      2.55716         0.026145     -0.117984      0.116986
      8.04644      5.41080      2.67106         0.109655     -0.044043      0.087597
      5.37342      0.03979      5.34511         0.078039      0.042414      0.133912
      8.03684      2.71910      5.33502         0.019950     -0.102022      0.170950
      8.05761      0.03460      8.00824        -0.029332      0.075468      0.010437
      0.00458      5.40427      0.00328         0.025317     -0.089731     -0.035979
      2.70854      8.08295      0.00926        -0.068130      0.150369     -0.038105
      0.00486      2.71868      2.66088        -0.001067     -0.056682      0.029554
      2.62967      5.45857      2.64009         0.029537      0.050704     -0.023664
      5.37874      8.07839      2.67426        -0.049982      0.101420      0.104118
     -0.00913      0.01826      5.33653        -0.075388      0.031592      0.096996
      2.58308      2.64045      5.45556         0.014367     -0.063986      0.060885
      5.41766      5.47128      5.43256         0.121555      0.036916      0.025094
      8.06065      8.08766      5.34429         0.002545      0.098025      0.065588
      2.69643      0.01258      8.04896        -0.036209      0.067137      0.045430
      5.37155      2.71482      8.02498         0.055162     -0.074472     -0.045334
      8.06373      5.40593      8.05185        -0.026505     -0.100871     -0.119443
      0.01662      8.07768      2.68712        -0.087144      0.182823      0.033294
      0.00655      5.41418      5.37860        -0.138133     -0.090035     -0.035857
      2.68681      8.07299      5.38128         0.026482      0.172398     -0.076862
     -0.01268      2.73772      8.05096        -0.050713     -0.201516     -0.014881
      2.67384      5.41545      8.06917         0.089877     -0.102508     -0.052241
      5.37274      8.08638      8.05650         0.004803      0.090532     -0.081444
      0.01202      8.08531      8.04569        -0.063104      0.107063      0.017013
      9.35298      4.06448      4.01539         0.090118     -0.034818     -0.026163
      1.28654      6.78076      4.08564        -0.018426      0.028546     -0.033568
      1.31207      4.05214      6.75680        -0.029770      0.063268     -0.015465
      6.77960      6.79892      3.97884        -0.060365     -0.136991      0.002751
      9.39431      9.43035      4.00016         0.034976     -0.048070     -0.003175
      1.33265      1.34186      4.02623        -0.020200     -0.063607     -0.028452
      6.76733      4.01531      6.76490        -0.039521      0.135261     -0.096106
      9.41296      6.74533      6.69608         0.036798     -0.043521      0.075077
      1.34552      9.42982      6.70913         0.036281     -0.099300     -0.031008
      9.39350      4.06158      9.37950         0.022656      0.097403      0.023774
      1.35722      6.75129      9.40483        -0.005151     -0.089652     -0.117232
      1.30000      4.01298      1.29544         0.045823      0.073578      0.007955
      4.02790      9.49581      4.02489        -0.002701      0.084055     -0.051961
      6.74297      1.32532      3.96064        -0.028609      0.065976     -0.037665
      3.98723      6.79294      6.80566         0.017750     -0.053058     -0.128011
      6.70748      9.45563      6.67626         0.000276     -0.058312      0.050823
      9.36729      1.38012      6.66007         0.022643      0.014287      0.016758
      4.03086      4.05448      9.37500        -0.028827     -0.014541      0.092986
      6.71985      6.73677      9.40606         0.010647     -0.021169      0.046992
      9.40090      9.43928      9.36425        -0.005443     -0.114839      0.048710
      1.36204      1.38340      9.38210         0.037996      0.005590      0.070721
      6.76906      4.02934      1.30387        -0.088543      0.079048     -0.031470
      9.38815      6.73748      1.34494        -0.065320     -0.040125     -0.050790
      1.37123      9.44749      1.35041        -0.015224      0.007169     -0.013754
      4.00283      1.33431      6.70608        -0.027754     -0.006100      0.058796
      4.03237      9.42116      9.38747         0.035256     -0.034453      0.007616
      6.72413      1.37723      9.32548        -0.074783      0.014344      0.070427
      4.07800      6.78663      1.29572        -0.004114     -0.023987      0.000211
      6.73218      9.40881      1.31768        -0.047262     -0.098931      0.020140
      9.41689      1.37655      1.29569         0.047608      0.035461      0.123836
      4.05928      1.32775      1.30331         0.001003      0.046778      0.011700
      6.75222      1.33970      1.26712        -0.086690      0.063773      0.072132
      9.40146      4.06058      1.33630        -0.005240      0.016123     -0.003941
      9.40345      1.37856      3.97924        -0.005717      0.019522      0.034174
      1.36920      1.37106      1.33627         0.039578      0.058765      0.062478
      4.08735      4.00428      1.44717        -0.005175      0.034515     -0.015699
      6.72171      6.71506      1.33674        -0.035499      0.022909     -0.032174
      9.42273      9.42226      1.31493        -0.082049     -0.058138      0.021615
      4.02973      1.62375      4.01375         0.020662      0.043403     -0.091555
      6.55410      3.99330      3.97157         0.060092      0.144750     -0.012213
      9.39940      6.73660      4.02377         0.015661     -0.055768     -0.060987
      6.68486      1.37531      6.64641        -0.010673      0.071177      0.007629
      9.40143      4.05788      6.69233        -0.022955      0.055208     -0.002491
      9.40589      1.38083      9.34475         0.014720      0.026665      0.092183
      1.31757      6.78470      1.32574        -0.024908     -0.062613     -0.059653
      4.03936      9.42995      1.34891         0.077187     -0.018564     -0.049922
      1.41551      4.00933      4.08336         0.085368      0.037849     -0.068049
      4.01882      6.75096      4.04093         0.077483      0.054563      0.012612
      6.70869      9.43146      4.01211        -0.002434     -0.037643     -0.107240
      1.31317      1.36612      6.70652         0.001297     -0.068443      0.070625
      3.95821      3.99979      6.58280         0.153641      0.155877      0.015647
      6.76187      6.79421      6.74684        -0.077165     -0.067443      0.002506
      9.39691      9.42868      6.68214         0.052277     -0.049711      0.015681
      4.04602      1.36923      9.37204        -0.043816      0.020727      0.049544
      6.70640      4.05701      9.39150        -0.011475      0.039995      0.038743
      9.41068      6.75251      9.38288        -0.054880     -0.055519      0.054450
      1.35191      9.42167      4.02038         0.012248      0.024181      0.017274
      1.34304      6.73614      6.73186         0.011047     -0.035330     -0.032345
      4.04152      9.42839      6.70108        -0.053379     -0.029687      0.002885
      1.34378      4.06198      9.40509         0.050438      0.049971     -0.056115
      4.03837      6.73409      9.41485         0.020556     -0.062197     -0.011719
      6.72265      9.42517      9.36535        -0.017906     -0.071778      0.073257
      1.35233      9.42991      9.39375         0.026982     -0.046767     -0.048318
 -----------------------------------------------------------------------------------
    total drift:                                0.011035     -0.427747      0.097290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.19051620 eV

  energy  without entropy=    -1021.19051620  energy(sigma->0) =    -1021.19051620

 d Force = 0.4320098E-02[ 0.335E-04, 0.861E-02]  d Energy = 0.4407882E-02-0.878E-04
 d Force =-0.1922946E+01[-0.201E+01,-0.184E+01]  d Ewald  =-0.1922948E+01 0.280E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9651: real time      3.9671


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0718
    FEWALD:  cpu time      0.0041: real time      0.0041

 real space projection operators:
  total allocation   :      64521.56 KBytes
  max/ min on nodes  :       4807.44       3676.81

    ORTHCH:  cpu time      0.2131: real time      0.2131
     LOOP+:  cpu time    530.7034: real time    531.2788


--------------------------------------- Ionic step       38  -------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2683: real time      0.2689
    SETDIJ:  cpu time      3.6966: real time      3.6981
     EDDAV:  cpu time     25.8081: real time     25.8246
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.8529: real time     29.8715

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2963373E+00  (-0.1898340E+01)
 number of electron     761.9999994 magnetization       0.0000001
 augmentation part      -16.2540735 magnetization       0.0050753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.32781055
  -exchange      EXHF   =      2069.61136141
  -V(xc)+E(xc)   XCENC  =      1528.31763365
  PAW double counting   =     61016.13546044   -60408.28358393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.60643848
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1020.89417787 eV

  energy without entropy =    -1020.89417787  energy(sigma->0) =    -1020.89417787
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2878: real time      0.3026
    SETDIJ:  cpu time      3.7036: real time      3.7047
     EDDAV:  cpu time     27.2830: real time     27.3025
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3534: real time     31.3889

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.3040562E+00  (-0.1407676E+00)
 number of electron     761.9999997 magnetization       0.0000000
 augmentation part      -16.2485302 magnetization       0.0049995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10760.59522705
  -exchange      EXHF   =      2069.58160053
  -V(xc)+E(xc)   XCENC  =      1528.29273196
  PAW double counting   =     61019.04428210   -60411.18096041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.59986081
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.19823409 eV

  energy without entropy =    -1021.19823409  energy(sigma->0) =    -1021.19823409
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2885: real time      0.3036
    SETDIJ:  cpu time      3.7093: real time      3.7113
     EDDAV:  cpu time     27.6844: real time     27.7033
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0763: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7607: real time     31.7972

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.2291039E-01  (-0.1378272E-01)
 number of electron     761.9999999 magnetization       0.0000001
 augmentation part      -16.2452115 magnetization       0.0042115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10760.98950189
  -exchange      EXHF   =      2069.71094665
  -V(xc)+E(xc)   XCENC  =      1528.31285374
  PAW double counting   =     61018.10993119   -60410.24583298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.37874079
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22114447 eV

  energy without entropy =    -1021.22114447  energy(sigma->0) =    -1021.22114447
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2876: real time      0.3028
    SETDIJ:  cpu time      3.6978: real time      3.6997
     EDDAV:  cpu time     28.1166: real time     28.1350
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1829: real time     32.2184

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) : 0.8275925E-03  (-0.2784064E-02)
 number of electron     762.0000000 magnetization       0.0000000
 augmentation part      -16.2474337 magnetization       0.0032829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.22447062
  -exchange      EXHF   =      2069.66684404
  -V(xc)+E(xc)   XCENC  =      1528.31831826
  PAW double counting   =     61016.54813269   -60408.68684347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.10149739
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22031688 eV

  energy without entropy =    -1021.22031688  energy(sigma->0) =    -1021.22031688
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2863: real time      0.3022
    SETDIJ:  cpu time      3.6983: real time      3.7000
     EDDAV:  cpu time     27.9298: real time     27.9499
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9929: real time     32.0306

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1713363E-03  (-0.1143757E-02)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2497825 magnetization       0.0032265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.25852436
  -exchange      EXHF   =      2069.64464903
  -V(xc)+E(xc)   XCENC  =      1528.31783234
  PAW double counting   =     61015.57852399   -60407.71642123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.04574759
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22048822 eV

  energy without entropy =    -1021.22048822  energy(sigma->0) =    -1021.22048822
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3026: real time      0.3027
    SETDIJ:  cpu time      3.6998: real time      3.7016
     EDDAV:  cpu time     28.2011: real time     28.2233
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2826: real time     32.3068

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.1650577E-03  (-0.4070915E-03)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2491579 magnetization       0.0032132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.27441886
  -exchange      EXHF   =      2069.65639177
  -V(xc)+E(xc)   XCENC  =      1528.31997149
  PAW double counting   =     61014.86869981   -60407.00230587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.04819120
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22065327 eV

  energy without entropy =    -1021.22065327  energy(sigma->0) =    -1021.22065327
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2850: real time      0.3024
    SETDIJ:  cpu time      3.7063: real time      3.7082
     EDDAV:  cpu time     28.1438: real time     28.1639
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2143: real time     32.2536

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) :-0.1050789E-03  (-0.1628631E-03)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2493592 magnetization       0.0032872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.24075966
  -exchange      EXHF   =      2069.64656114
  -V(xc)+E(xc)   XCENC  =      1528.31827368
  PAW double counting   =     61014.46215465   -60406.59658421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.06960355
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22075835 eV

  energy without entropy =    -1021.22075835  energy(sigma->0) =    -1021.22075835
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2922: real time      0.3036
    SETDIJ:  cpu time      3.7005: real time      3.7020
     EDDAV:  cpu time     28.3316: real time     28.3512
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.4032: real time     32.4357

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.4441927E-04  (-0.6326801E-04)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2489639 magnetization       0.0031514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.25308927
  -exchange      EXHF   =      2069.65750215
  -V(xc)+E(xc)   XCENC  =      1528.31956545
  PAW double counting   =     61014.14037359   -60406.27505819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.06929609
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22080277 eV

  energy without entropy =    -1021.22080277  energy(sigma->0) =    -1021.22080277
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2852: real time      0.3009
    SETDIJ:  cpu time      3.7007: real time      3.7025
     EDDAV:  cpu time     28.2432: real time     28.2618
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.3081: real time     32.3441

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.2227104E-04  (-0.2787702E-04)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2492715 magnetization       0.0030085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.23961082
  -exchange      EXHF   =      2069.65015937
  -V(xc)+E(xc)   XCENC  =      1528.31848094
  PAW double counting   =     61013.92067538   -60406.05633318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.07339633
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22082504 eV

  energy without entropy =    -1021.22082504  energy(sigma->0) =    -1021.22082504
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2854: real time      0.3024
    SETDIJ:  cpu time      3.7031: real time      3.7047
     EDDAV:  cpu time     28.2641: real time     28.2810
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3325: real time     32.3679

 eigenvalue-minimisations  :  3696
 total energy-change (2. order) :-0.1029355E-04  (-0.1232482E-04)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2492051 magnetization       0.0028833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.24790863
  -exchange      EXHF   =      2069.65573395
  -V(xc)+E(xc)   XCENC  =      1528.31926299
  PAW double counting   =     61013.78805845   -60405.92340135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.07178034
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22083534 eV

  energy without entropy =    -1021.22083534  energy(sigma->0) =    -1021.22083534
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3011: real time      0.3017
    SETDIJ:  cpu time      3.7020: real time      3.7032
     EDDAV:  cpu time     27.2155: real time     27.2332
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2971: real time     31.3167

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.5662695E-05  (-0.5896435E-05)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2494317 magnetization       0.0027907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.23696523
  -exchange      EXHF   =      2069.65056095
  -V(xc)+E(xc)   XCENC  =      1528.31856253
  PAW double counting   =     61013.67749617   -60405.81273426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.07696076
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22084100 eV

  energy without entropy =    -1021.22084100  energy(sigma->0) =    -1021.22084100
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2870: real time      0.3014
    SETDIJ:  cpu time      3.7019: real time      3.7036
     EDDAV:  cpu time     26.7645: real time     26.7824
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0793: real time      0.0794
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8347: real time     30.8689

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.3207294E-05  (-0.3055559E-05)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2494499 magnetization       0.0027379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.23405878
  -exchange      EXHF   =      2069.65282917
  -V(xc)+E(xc)   XCENC  =      1528.31868889
  PAW double counting   =     61013.63551383   -60405.77025496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.08276195
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22084421 eV

  energy without entropy =    -1021.22084421  energy(sigma->0) =    -1021.22084421
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  13)  ---------------------------------------


    POTLOK:  cpu time      0.3012: real time      0.3014
    SETDIJ:  cpu time      3.7343: real time      3.7361
     EDDAV:  cpu time     26.5815: real time     26.6004
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     30.6970: real time     30.7178

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.2276530E-05  (-0.1814100E-05)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2493907 magnetization       0.0026853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.23355245
  -exchange      EXHF   =      2069.65301929
  -V(xc)+E(xc)   XCENC  =      1528.31878601
  PAW double counting   =     61013.58099110   -60405.71534807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.08394196
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22084648 eV

  energy without entropy =    -1021.22084648  energy(sigma->0) =    -1021.22084648
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2891: real time      0.3029
    SETDIJ:  cpu time      3.6965: real time      3.6979
     EDDAV:  cpu time     25.7198: real time     25.7369
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.7854: real time     29.8177

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1558451E-05  (-0.1078044E-05)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2494271 magnetization       0.0026443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.23142346
  -exchange      EXHF   =      2069.65262453
  -V(xc)+E(xc)   XCENC  =      1528.31875814
  PAW double counting   =     61013.56052407   -60405.69486456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.08566636
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22084804 eV

  energy without entropy =    -1021.22084804  energy(sigma->0) =    -1021.22084804
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2870: real time      0.3007
    SETDIJ:  cpu time      3.6969: real time      3.6983
     EDDAV:  cpu time     25.3158: real time     25.3346
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3802: real time     29.4140

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1331077E-05  (-0.8145733E-06)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2494370 magnetization       0.0026052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.22953188
  -exchange      EXHF   =      2069.65260918
  -V(xc)+E(xc)   XCENC  =      1528.31871434
  PAW double counting   =     61013.54674062   -60405.68096005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.08762118
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22084937 eV

  energy without entropy =    -1021.22084937  energy(sigma->0) =    -1021.22084937
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2868: real time      0.3028
    SETDIJ:  cpu time      3.7028: real time      3.7049
     EDDAV:  cpu time     25.1770: real time     25.1959
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.2454: real time     29.2824

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1219437E-05  (-0.7081136E-06)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2494532 magnetization       0.0025727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.22794611
  -exchange      EXHF   =      2069.65253710
  -V(xc)+E(xc)   XCENC  =      1528.31867658
  PAW double counting   =     61013.53798214   -60405.67209944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.08920044
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22085059 eV

  energy without entropy =    -1021.22085059  energy(sigma->0) =    -1021.22085059
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2852: real time      0.3025
    SETDIJ:  cpu time      3.7039: real time      3.7059
     EDDAV:  cpu time     25.1825: real time     25.1995
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.2506: real time     29.2868

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1144726E-05  (-0.6413126E-06)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2494653 magnetization       0.0025474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.22673148
  -exchange      EXHF   =      2069.65252505
  -V(xc)+E(xc)   XCENC  =      1528.31864857
  PAW double counting   =     61013.53238495   -60405.66639205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09048637
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22085174 eV

  energy without entropy =    -1021.22085174  energy(sigma->0) =    -1021.22085174
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  18)  ---------------------------------------


    POTLOK:  cpu time      0.3017: real time      0.3018
    SETDIJ:  cpu time      3.7055: real time      3.7072
     EDDAV:  cpu time     25.1962: real time     25.2128
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.2831: real time     29.3015

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1084259E-05  (-0.5931199E-06)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2494696 magnetization       0.0025264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.22592024
  -exchange      EXHF   =      2069.65254917
  -V(xc)+E(xc)   XCENC  =      1528.31863660
  PAW double counting   =     61013.52962553   -60405.66353455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09140893
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22085282 eV

  energy without entropy =    -1021.22085282  energy(sigma->0) =    -1021.22085282
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2842: real time      0.3018
    SETDIJ:  cpu time      3.7024: real time      3.7042
     EDDAV:  cpu time     25.1597: real time     25.1758
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.2262: real time     29.2617

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1027784E-05  (-0.5457022E-06)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2494743 magnetization       0.0025100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.22544955
  -exchange      EXHF   =      2069.65255726
  -V(xc)+E(xc)   XCENC  =      1528.31863183
  PAW double counting   =     61013.52703082   -60405.66087583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09194797
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22085385 eV

  energy without entropy =    -1021.22085385  energy(sigma->0) =    -1021.22085385
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(  20)  ---------------------------------------


    POTLOK:  cpu time      0.2890: real time      0.3022
    SETDIJ:  cpu time      3.7074: real time      3.7091
     EDDAV:  cpu time     25.1166: real time     25.1338
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.1142: real time     29.1463

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.9752598E-06  (-0.5143677E-06)
 number of electron     762.0000001 magnetization       0.0000000
 augmentation part      -16.2494743 magnetization       0.0025100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55069.85375840
  -Hartree energ DENC   =    -10761.22517711
  -exchange      EXHF   =      2069.65257711
  -V(xc)+E(xc)   XCENC  =      1528.31862849
  PAW double counting   =     61013.52577773   -60405.65956874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09229191
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22085483 eV

  energy without entropy =    -1021.22085483  energy(sigma->0) =    -1021.22085483
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6769       2 -73.6529       3 -73.6798       4 -73.6715       5 -73.7275
       6 -73.6342       7 -73.6647       8 -73.6906       9 -73.5203      10 -73.6307
      11 -73.6958      12 -73.7602      13 -73.6891      14 -73.6027      15 -73.5931
      16 -73.7171      17 -69.8450      18 -73.6453      19 -73.6814      20 -73.5501
      21 -69.8246      22 -73.5942      23 -73.6799      24 -73.7460      25 -73.6288
      26 -73.6143      27 -73.6318      28 -73.6551      29 -73.6561      30 -73.6412
      31 -73.6077      32 -73.6485      33 -61.2775      34 -61.1484      35 -61.3012
      36 -61.1323      37 -61.3845      38 -61.3210      39 -61.1739      40 -61.2231
      41 -61.2784      42 -61.3679      43 -61.2106      44 -61.1560      45 -61.2831
      46 -61.3509      47 -61.1464      48 -61.2144      49 -61.2717      50 -61.2707
      51 -61.2389      52 -61.2168      53 -61.2559      54 -61.2993      55 -61.2324
      56 -61.1974      57 -61.3378      58 -61.3763      59 -61.2707      60 -61.1295
      61 -61.2732      62 -61.2561      63 -61.3156      64 -61.5026      65 -61.2112
      66 -61.2661      67 -61.2896      68 -61.1359      69 -61.2313      70 -61.2967
      71 -61.2589      72 -61.1373      73 -61.1791      74 -61.3718      75 -61.2141
      76 -61.3037      77 -61.2990      78 -61.2039      79 -61.1535      80 -60.9784
      81 -61.2051      82 -61.4954      83 -61.1402      84 -61.2858      85 -61.3097
      86 -61.2726      87 -61.2030      88 -61.2885      89 -61.2190      90 -61.2340
      91 -61.2117      92 -61.2130      93 -61.1739      94 -61.3005      95 -61.2965



 E-fermi :   7.9204     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.9638806682

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5303      1.00000
      2     -30.3928      1.00000
      3     -30.3878      1.00000
      4     -30.3781      1.00000
      5     -30.3750      1.00000
      6     -30.3689      1.00000
      7     -30.3394      1.00000
      8     -30.3228      1.00000
      9     -30.3127      1.00000
     10     -30.3113      1.00000
     11     -30.3096      1.00000
     12     -30.3011      1.00000
     13     -30.2960      1.00000
     14     -30.2846      1.00000
     15     -30.2820      1.00000
     16     -30.2740      1.00000
     17     -30.2720      1.00000
     18     -30.2641      1.00000
     19     -30.2589      1.00000
     20     -30.2560      1.00000
     21     -30.2526      1.00000
     22     -30.2244      1.00000
     23     -30.2163      1.00000
     24     -30.2139      1.00000
     25     -30.2050      1.00000
     26     -30.1932      1.00000
     27     -30.1870      1.00000
     28     -30.1851      1.00000
     29     -30.1737      1.00000
     30     -30.1665      1.00000
     31     -28.3439      1.00000
     32     -27.9370      1.00000
     33     -16.1068      1.00000
     34     -16.0443      1.00000
     35     -16.0424      1.00000
     36     -15.7739      1.00000
     37     -15.6965      1.00000
     38     -15.6870      1.00000
     39     -15.6846      1.00000
     40     -15.4296      1.00000
     41     -15.3131      1.00000
     42     -15.3082      1.00000
     43     -15.2802      1.00000
     44     -15.2794      1.00000
     45     -15.2650      1.00000
     46     -15.2440      1.00000
     47     -15.2390      1.00000
     48     -15.2079      1.00000
     49     -15.1959      1.00000
     50     -15.1733      1.00000
     51     -15.1694      1.00000
     52     -15.1645      1.00000
     53     -15.1605      1.00000
     54     -15.1527      1.00000
     55     -15.1462      1.00000
     56     -15.1386      1.00000
     57     -15.1355      1.00000
     58     -15.1337      1.00000
     59     -15.1175      1.00000
     60     -15.1080      1.00000
     61     -15.0996      1.00000
     62     -15.0960      1.00000
     63     -15.0757      1.00000
     64     -15.0217      1.00000
     65     -14.9996      1.00000
     66     -14.9167      1.00000
     67     -14.8879      1.00000
     68     -14.8529      1.00000
     69     -14.5830      1.00000
     70     -14.4481      1.00000
     71     -14.4463      1.00000
     72     -14.4249      1.00000
     73     -14.3771      1.00000
     74     -14.3461      1.00000
     75     -14.3409      1.00000
     76     -14.3099      1.00000
     77     -14.2660      1.00000
     78     -14.2641      1.00000
     79     -14.2404      1.00000
     80     -14.2267      1.00000
     81     -13.8445      1.00000
     82     -13.2806      1.00000
     83     -13.1787      1.00000
     84     -13.1739      1.00000
     85     -13.1591      1.00000
     86     -13.1530      1.00000
     87     -13.1185      1.00000
     88     -13.1172      1.00000
     89     -12.9909      1.00000
     90     -12.7820      1.00000
     91     -12.7798      1.00000
     92     -12.7563      1.00000
     93     -12.7403      1.00000
     94     -12.7313      1.00000
     95     -12.3460      1.00000
     96     -12.0684      1.00000
     97     -12.0641      1.00000
     98     -12.0424      1.00000
     99     -12.0416      1.00000
    100     -12.0346      1.00000
    101     -12.0324      1.00000
    102     -12.0030      1.00000
    103     -11.9784      1.00000
    104     -11.9658      1.00000
    105     -11.9466      1.00000
    106     -11.8981      1.00000
    107     -11.8724      1.00000
    108     -11.7029      1.00000
    109     -11.6993      1.00000
    110     -11.6964      1.00000
    111     -11.6867      1.00000
    112     -11.6779      1.00000
    113     -11.6730      1.00000
    114     -11.6623      1.00000
    115     -11.6601      1.00000
    116     -11.6550      1.00000
    117     -11.6444      1.00000
    118     -11.6350      1.00000
    119     -11.6255      1.00000
    120     -11.6243      1.00000
    121     -11.6161      1.00000
    122     -11.6154      1.00000
    123     -11.6071      1.00000
    124     -11.6044      1.00000
    125     -11.6024      1.00000
    126     -11.5932      1.00000
    127     -11.5900      1.00000
    128     -11.5894      1.00000
    129     -11.5879      1.00000
    130     -11.5866      1.00000
    131     -11.5774      1.00000
    132     -11.5683      1.00000
    133     -11.5625      1.00000
    134     -11.3968      1.00000
    135     -11.3845      1.00000
    136     -11.3449      1.00000
    137     -11.3304      1.00000
    138     -11.0467      1.00000
    139     -10.9913      1.00000
    140     -10.9263      1.00000
    141     -10.9209      1.00000
    142     -10.6842      1.00000
    143     -10.3856      1.00000
    144     -10.0843      1.00000
    145     -10.0776      1.00000
    146     -10.0551      1.00000
    147     -10.0285      1.00000
    148     -10.0138      1.00000
    149      -9.9796      1.00000
    150      -9.9571      1.00000
    151      -9.9332      1.00000
    152      -9.9294      1.00000
    153      -9.9102      1.00000
    154      -9.8484      1.00000
    155      -9.6513      1.00000
    156      -9.6027      1.00000
    157      -9.5702      1.00000
    158      -9.5639      1.00000
    159      -9.5521      1.00000
    160      -9.5158      1.00000
    161      -9.5119      1.00000
    162      -9.4999      1.00000
    163      -9.4938      1.00000
    164      -9.4533      1.00000
    165      -9.4312      1.00000
    166      -9.4223      1.00000
    167      -9.4123      1.00000
    168      -9.3740      1.00000
    169      -9.3707      1.00000
    170      -9.3514      1.00000
    171      -9.2886      1.00000
    172      -9.2836      1.00000
    173      -9.2793      1.00000
    174      -9.2462      1.00000
    175      -9.2437      1.00000
    176      -9.2260      1.00000
    177      -9.2072      1.00000
    178      -9.1668      1.00000
    179      -9.0252      1.00000
    180      -9.0199      1.00000
    181      -9.0075      1.00000
    182      -8.8791      1.00000
    183      -8.8681      1.00000
    184      -8.7905      1.00000
    185      -8.6078      1.00000
    186      -8.4283      1.00000
    187      -8.4163      1.00000
    188      -8.4158      1.00000
    189      -7.7811      1.00000
    190      -7.6784      1.00000
    191      -7.6692      1.00000
    192       0.2606      1.00000
    193       0.2620      1.00000
    194       0.2654      1.00000
    195       0.2683      1.00000
    196       0.2755      1.00000
    197       0.2851      1.00000
    198       1.1690      1.00000
    199       1.1835      1.00000
    200       1.1913      1.00000
    201       1.1954      1.00000
    202       1.2227      1.00000
    203       1.2482      1.00000
    204       1.2490      1.00000
    205       1.2543      1.00000
    206       1.2566      1.00000
    207       1.2617      1.00000
    208       1.2870      1.00000
    209       1.3220      1.00000
    210       1.3273      1.00000
    211       1.3279      1.00000
    212       1.3424      1.00000
    213       1.3447      1.00000
    214       1.3516      1.00000
    215       1.3580      1.00000
    216       1.3734      1.00000
    217       1.3749      1.00000
    218       1.3854      1.00000
    219       1.4013      1.00000
    220       1.4272      1.00000
    221       1.4600      1.00000
    222       1.4663      1.00000
    223       1.4674      1.00000
    224       1.5860      1.00000
    225       1.5899      1.00000
    226       1.6042      1.00000
    227       1.6262      1.00000
    228       1.6288      1.00000
    229       1.6347      1.00000
    230       1.6404      1.00000
    231       1.6466      1.00000
    232       1.6736      1.00000
    233       1.6773      1.00000
    234       1.6855      1.00000
    235       1.6884      1.00000
    236       1.6923      1.00000
    237       1.6984      1.00000
    238       1.7146      1.00000
    239       1.7171      1.00000
    240       1.7239      1.00000
    241       1.7291      1.00000
    242       1.7425      1.00000
    243       1.7454      1.00000
    244       1.7963      1.00000
    245       1.8153      1.00000
    246       1.8255      1.00000
    247       1.8615      1.00000
    248       1.8769      1.00000
    249       1.8957      1.00000
    250       1.9137      1.00000
    251       1.9787      1.00000
    252       1.9854      1.00000
    253       2.0112      1.00000
    254       2.0122      1.00000
    255       2.0346      1.00000
    256       2.0431      1.00000
    257       2.0977      1.00000
    258       2.1105      1.00000
    259       2.1299      1.00000
    260       2.1539      1.00000
    261       2.1899      1.00000
    262       2.2019      1.00000
    263       2.2473      1.00000
    264       2.2534      1.00000
    265       2.2553      1.00000
    266       2.4916      1.00000
    267       2.4981      1.00000
    268       2.5071      1.00000
    269       2.5116      1.00000
    270       2.5185      1.00000
    271       2.5205      1.00000
    272       2.5364      1.00000
    273       2.5518      1.00000
    274       2.5701      1.00000
    275       2.6695      1.00000
    276       2.6891      1.00000
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    280       2.9742      1.00000
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    282       3.0063      1.00000
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    299       3.2815      1.00000
    300       3.2859      1.00000
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    302       3.3078      1.00000
    303       3.3136      1.00000
    304       3.3291      1.00000
    305       3.3303      1.00000
    306       3.3372      1.00000
    307       3.3428      1.00000
    308       3.3601      1.00000
    309       3.3661      1.00000
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    320       3.5303      1.00000
    321       3.5521      1.00000
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    333       3.8022      1.00000
    334       3.8034      1.00000
    335       3.8419      1.00000
    336       3.8498      1.00000
    337       3.8550      1.00000
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    340       3.8829      1.00000
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    464       8.9881      0.00000
 Fermi energy:         7.9204303122

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5301      1.00000
      2     -30.3924      1.00000
      3     -30.3877      1.00000
      4     -30.3781      1.00000
      5     -30.3749      1.00000
      6     -30.3685      1.00000
      7     -30.3393      1.00000
      8     -30.3224      1.00000
      9     -30.3127      1.00000
     10     -30.3111      1.00000
     11     -30.3097      1.00000
     12     -30.3014      1.00000
     13     -30.2962      1.00000
     14     -30.2846      1.00000
     15     -30.2820      1.00000
     16     -30.2740      1.00000
     17     -30.2699      1.00000
     18     -30.2635      1.00000
     19     -30.2599      1.00000
     20     -30.2566      1.00000
     21     -30.2528      1.00000
     22     -30.2245      1.00000
     23     -30.2162      1.00000
     24     -30.2138      1.00000
     25     -30.2050      1.00000
     26     -30.1915      1.00000
     27     -30.1868      1.00000
     28     -30.1854      1.00000
     29     -30.1748      1.00000
     30     -30.1664      1.00000
     31     -28.3673      1.00000
     32     -27.9159      1.00000
     33     -16.1068      1.00000
     34     -16.0444      1.00000
     35     -16.0424      1.00000
     36     -15.7738      1.00000
     37     -15.6966      1.00000
     38     -15.6869      1.00000
     39     -15.6846      1.00000
     40     -15.4296      1.00000
     41     -15.3134      1.00000
     42     -15.3080      1.00000
     43     -15.2804      1.00000
     44     -15.2791      1.00000
     45     -15.2650      1.00000
     46     -15.2442      1.00000
     47     -15.2392      1.00000
     48     -15.2079      1.00000
     49     -15.1959      1.00000
     50     -15.1732      1.00000
     51     -15.1693      1.00000
     52     -15.1645      1.00000
     53     -15.1605      1.00000
     54     -15.1527      1.00000
     55     -15.1460      1.00000
     56     -15.1384      1.00000
     57     -15.1355      1.00000
     58     -15.1335      1.00000
     59     -15.1177      1.00000
     60     -15.1082      1.00000
     61     -15.1001      1.00000
     62     -15.0959      1.00000
     63     -15.0755      1.00000
     64     -15.0215      1.00000
     65     -14.9998      1.00000
     66     -14.9195      1.00000
     67     -14.8850      1.00000
     68     -14.8531      1.00000
     69     -14.5831      1.00000
     70     -14.4480      1.00000
     71     -14.4465      1.00000
     72     -14.4250      1.00000
     73     -14.3771      1.00000
     74     -14.3463      1.00000
     75     -14.3412      1.00000
     76     -14.3094      1.00000
     77     -14.2669      1.00000
     78     -14.2648      1.00000
     79     -14.2394      1.00000
     80     -14.2260      1.00000
     81     -13.8445      1.00000
     82     -13.2806      1.00000
     83     -13.1788      1.00000
     84     -13.1740      1.00000
     85     -13.1590      1.00000
     86     -13.1531      1.00000
     87     -13.1187      1.00000
     88     -13.1172      1.00000
     89     -12.9911      1.00000
     90     -12.7821      1.00000
     91     -12.7783      1.00000
     92     -12.7580      1.00000
     93     -12.7403      1.00000
     94     -12.7313      1.00000
     95     -12.3459      1.00000
     96     -12.0685      1.00000
     97     -12.0640      1.00000
     98     -12.0416      1.00000
     99     -12.0404      1.00000
    100     -12.0351      1.00000
    101     -12.0333      1.00000
    102     -12.0028      1.00000
    103     -11.9779      1.00000
    104     -11.9657      1.00000
    105     -11.9470      1.00000
    106     -11.8979      1.00000
    107     -11.8725      1.00000
    108     -11.7029      1.00000
    109     -11.6993      1.00000
    110     -11.6964      1.00000
    111     -11.6862      1.00000
    112     -11.6775      1.00000
    113     -11.6729      1.00000
    114     -11.6619      1.00000
    115     -11.6602      1.00000
    116     -11.6555      1.00000
    117     -11.6441      1.00000
    118     -11.6349      1.00000
    119     -11.6255      1.00000
    120     -11.6240      1.00000
    121     -11.6159      1.00000
    122     -11.6153      1.00000
    123     -11.6064      1.00000
    124     -11.6043      1.00000
    125     -11.6020      1.00000
    126     -11.5927      1.00000
    127     -11.5905      1.00000
    128     -11.5899      1.00000
    129     -11.5881      1.00000
    130     -11.5866      1.00000
    131     -11.5779      1.00000
    132     -11.5678      1.00000
    133     -11.5625      1.00000
    134     -11.3966      1.00000
    135     -11.3849      1.00000
    136     -11.3483      1.00000
    137     -11.3258      1.00000
    138     -11.0445      1.00000
    139     -10.9928      1.00000
    140     -10.9324      1.00000
    141     -10.9191      1.00000
    142     -10.6868      1.00000
    143     -10.3896      1.00000
    144     -10.0843      1.00000
    145     -10.0776      1.00000
    146     -10.0551      1.00000
    147     -10.0284      1.00000
    148     -10.0135      1.00000
    149      -9.9799      1.00000
    150      -9.9563      1.00000
    151      -9.9363      1.00000
    152      -9.9355      1.00000
    153      -9.9021      1.00000
    154      -9.8474      1.00000
    155      -9.6563      1.00000
    156      -9.6034      1.00000
    157      -9.5725      1.00000
    158      -9.5605      1.00000
    159      -9.5525      1.00000
    160      -9.5157      1.00000
    161      -9.5111      1.00000
    162      -9.4992      1.00000
    163      -9.4943      1.00000
    164      -9.4511      1.00000
    165      -9.4331      1.00000
    166      -9.4247      1.00000
    167      -9.4132      1.00000
    168      -9.3742      1.00000
    169      -9.3699      1.00000
    170      -9.3513      1.00000
    171      -9.2876      1.00000
    172      -9.2858      1.00000
    173      -9.2792      1.00000
    174      -9.2450      1.00000
    175      -9.2438      1.00000
    176      -9.2272      1.00000
    177      -9.2061      1.00000
    178      -9.1670      1.00000
    179      -9.0270      1.00000
    180      -9.0211      1.00000
    181      -9.0198      1.00000
    182      -8.8748      1.00000
    183      -8.8598      1.00000
    184      -8.7879      1.00000
    185      -8.6101      1.00000
    186      -8.4275      1.00000
    187      -8.4137      1.00000
    188      -8.4089      1.00000
    189      -7.7802      1.00000
    190      -7.6780      1.00000
    191      -7.6690      1.00000
    192       0.2607      1.00000
    193       0.2618      1.00000
    194       0.2653      1.00000
    195       0.2683      1.00000
    196       0.2754      1.00000
    197       0.2851      1.00000
    198       1.1690      1.00000
    199       1.1836      1.00000
    200       1.1911      1.00000
    201       1.1959      1.00000
    202       1.2223      1.00000
    203       1.2481      1.00000
    204       1.2488      1.00000
    205       1.2541      1.00000
    206       1.2563      1.00000
    207       1.2619      1.00000
    208       1.2870      1.00000
    209       1.3220      1.00000
    210       1.3272      1.00000
    211       1.3278      1.00000
    212       1.3423      1.00000
    213       1.3445      1.00000
    214       1.3516      1.00000
    215       1.3580      1.00000
    216       1.3733      1.00000
    217       1.3749      1.00000
    218       1.3854      1.00000
    219       1.4010      1.00000
    220       1.4273      1.00000
    221       1.4600      1.00000
    222       1.4656      1.00000
    223       1.4679      1.00000
    224       1.5860      1.00000
    225       1.5898      1.00000
    226       1.6041      1.00000
    227       1.6247      1.00000
    228       1.6291      1.00000
    229       1.6345      1.00000
    230       1.6414      1.00000
    231       1.6467      1.00000
    232       1.6737      1.00000
    233       1.6775      1.00000
    234       1.6854      1.00000
    235       1.6882      1.00000
    236       1.6927      1.00000
    237       1.6982      1.00000
    238       1.7145      1.00000
    239       1.7169      1.00000
    240       1.7239      1.00000
    241       1.7290      1.00000
    242       1.7427      1.00000
    243       1.7450      1.00000
    244       1.7962      1.00000
    245       1.8152      1.00000
    246       1.8253      1.00000
    247       1.8623      1.00000
    248       1.8761      1.00000
    249       1.8955      1.00000
    250       1.9136      1.00000
    251       1.9787      1.00000
    252       1.9853      1.00000
    253       2.0112      1.00000
    254       2.0124      1.00000
    255       2.0345      1.00000
    256       2.0430      1.00000
    257       2.0966      1.00000
    258       2.1100      1.00000
    259       2.1298      1.00000
    260       2.1547      1.00000
    261       2.1902      1.00000
    262       2.2019      1.00000
    263       2.2470      1.00000
    264       2.2536      1.00000
    265       2.2559      1.00000
    266       2.4916      1.00000
    267       2.4980      1.00000
    268       2.5061      1.00000
    269       2.5114      1.00000
    270       2.5190      1.00000
    271       2.5209      1.00000
    272       2.5363      1.00000
    273       2.5517      1.00000
    274       2.5700      1.00000
    275       2.6694      1.00000
    276       2.6877      1.00000
    277       2.6992      1.00000
    278       2.8808      1.00000
    279       2.9655      1.00000
    280       2.9742      1.00000
    281       2.9778      1.00000
    282       3.0063      1.00000
    283       3.0177      1.00000
    284       3.0396      1.00000
    285       3.0458      1.00000
    286       3.0690      1.00000
    287       3.0903      1.00000
    288       3.1150      1.00000
    289       3.1357      1.00000
    290       3.1405      1.00000
    291       3.1608      1.00000
    292       3.1826      1.00000
    293       3.1957      1.00000
    294       3.1996      1.00000
    295       3.2255      1.00000
    296       3.2328      1.00000
    297       3.2419      1.00000
    298       3.2678      1.00000
    299       3.2827      1.00000
    300       3.2857      1.00000
    301       3.2989      1.00000
    302       3.3077      1.00000
    303       3.3139      1.00000
    304       3.3282      1.00000
    305       3.3302      1.00000
    306       3.3360      1.00000
    307       3.3426      1.00000
    308       3.3593      1.00000
    309       3.3673      1.00000
    310       3.3738      1.00000
    311       3.3831      1.00000
    312       3.3933      1.00000
    313       3.4464      1.00000
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    315       3.4571      1.00000
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    318       3.5237      1.00000
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    325       3.6273      1.00000
    326       3.6299      1.00000
    327       3.6711      1.00000
    328       3.7112      1.00000
    329       3.7200      1.00000
    330       3.7282      1.00000
    331       3.7462      1.00000
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    333       3.8024      1.00000
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    421       8.7820      0.00000
    422       8.7841      0.00000
    423       8.7847      0.00000
    424       8.7880      0.00000
    425       8.7903      0.00000
    426       8.7919      0.00000
    427       8.7924      0.00000
    428       8.7940      0.00000
    429       8.7952      0.00000
    430       8.8018      0.00000
    431       8.8065      0.00000
    432       8.8130      0.00000
    433       8.8188      0.00000
    434       8.8237      0.00000
    435       8.8262      0.00000
    436       8.8326      0.00000
    437       8.8393      0.00000
    438       8.8431      0.00000
    439       8.8551      0.00000
    440       8.8572      0.00000
    441       8.8648      0.00000
    442       8.8682      0.00000
    443       8.8736      0.00000
    444       8.8839      0.00000
    445       8.8848      0.00000
    446       8.8869      0.00000
    447       8.8895      0.00000
    448       8.8907      0.00000
    449       8.8971      0.00000
    450       8.9058      0.00000
    451       8.9068      0.00000
    452       8.9340      0.00000
    453       8.9371      0.00000
    454       8.9518      0.00000
    455       8.9550      0.00000
    456       8.9614      0.00000
    457       8.9632      0.00000
    458       8.9686      0.00000
    459       8.9726      0.00000
    460       8.9762      0.00000
    461       8.9771      0.00000
    462       8.9837      0.00000
    463       8.9853      0.00000
    464       8.9889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.759 -16.335   0.003   0.002   0.009  -0.002  -0.001  -0.006
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.003
  0.003  -0.002  10.597   0.004  -0.002  -5.315  -0.003   0.002
  0.002  -0.001   0.004  10.598  -0.000  -0.003  -5.316   0.001
  0.009  -0.005  -0.002  -0.000  10.597   0.002   0.001  -5.316
 -0.002   0.001  -5.315  -0.003   0.002  14.042   0.002  -0.002
 -0.001   0.001  -0.003  -5.316   0.001   0.002  14.042  -0.001
 -0.006   0.003   0.002   0.001  -5.316  -0.002  -0.001  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.001  -0.000  -0.000
  0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.001  -0.001   0.000  -0.000   0.001
 -0.000   0.000   0.000   0.003   0.001  -0.000  -0.001  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.001
  0.002  -0.001  -0.005  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.001  -0.002  -0.000   0.001   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.001  -0.000  -0.000  -0.005  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.005  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.759 -16.335   0.003   0.002   0.009  -0.002  -0.001  -0.006
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.003
  0.003  -0.002  10.597   0.004  -0.002  -5.315  -0.003   0.002
  0.002  -0.001   0.004  10.598  -0.000  -0.003  -5.316   0.001
  0.009  -0.005  -0.002  -0.000  10.597   0.002   0.001  -5.316
 -0.002   0.001  -5.315  -0.003   0.002  14.042   0.002  -0.002
 -0.001   0.001  -0.003  -5.316   0.001   0.002  14.042  -0.001
 -0.006   0.003   0.002   0.001  -5.316  -0.002  -0.001  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.001  -0.000  -0.000
  0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.001  -0.001   0.000  -0.000   0.001
 -0.000   0.000   0.000   0.003   0.001  -0.000  -0.001  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.001
  0.002  -0.001  -0.005  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.001  -0.002  -0.000   0.001   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.001  -0.000  -0.000  -0.005  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.005  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.309   0.946   0.002   0.001   0.008  -0.001  -0.000  -0.003  -0.010   0.029   0.001  -0.001   0.002  -0.002   0.007   0.000
  0.000   0.002   2.060   0.001  -0.000  -0.082  -0.001   0.000   0.004   0.003   0.001  -0.001   0.001  -0.000   0.000   0.000
  0.000   0.001   0.001   2.060   0.000  -0.001  -0.082   0.000  -0.001   0.003  -0.002   0.005  -0.001  -0.000   0.000  -0.000
  0.001   0.008  -0.000   0.000   2.061   0.000   0.000  -0.083   0.002  -0.001  -0.000   0.000   0.002  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.002  -0.001  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.000  -0.001   0.001  -0.002   0.000   0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.000
  0.000  -0.010   0.004  -0.001   0.002  -0.002   0.000  -0.001   0.770   0.002   0.000   0.032   0.002   0.151   0.001   0.000
  0.000   0.029   0.003   0.003  -0.001  -0.001  -0.001   0.001   0.002   0.767  -0.003  -0.010  -0.001   0.001   0.150  -0.001
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.003   0.266  -0.008  -0.001   0.000  -0.001   0.048
  0.000  -0.001  -0.001   0.005   0.000   0.000  -0.002  -0.001   0.032  -0.010  -0.008   0.771   0.001   0.007  -0.002  -0.002
 -0.001   0.002   0.001  -0.001   0.002  -0.001   0.000  -0.000   0.002  -0.001  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.151   0.001   0.000   0.007   0.001   0.031   0.000   0.000
  0.000   0.007   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.150  -0.001  -0.002  -0.000   0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.048  -0.002  -0.000   0.000  -0.000   0.009
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.007  -0.002  -0.002   0.151   0.000   0.002  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.000
  0.000   0.027   0.256   0.012  -0.004  -0.163  -0.011   0.001   0.028   0.009  -0.003  -0.019   0.011   0.005   0.001  -0.000
  0.000  -0.019   0.003  -0.007   0.023  -0.004   0.006  -0.029   0.041   0.072   0.008   0.038  -0.012   0.008   0.014   0.002
 -0.002   0.018   0.190  -0.004   0.001  -0.125  -0.007   0.002   0.023  -0.014   0.014  -0.001   0.003   0.004  -0.003   0.002
  0.002  -0.032  -0.012  -0.314  -0.005   0.016   0.204   0.006   0.016  -0.004   0.013  -0.032   0.008   0.004   0.000   0.002
 -0.001   0.034   0.001  -0.016   0.188   0.002   0.006  -0.126   0.014  -0.000   0.025  -0.016   0.004   0.003  -0.000   0.004
  0.003  -0.010   0.006   0.009  -0.004   0.001  -0.002  -0.001  -0.010   0.020   0.002   0.006   0.013  -0.002   0.004   0.000
 -0.000  -0.031   0.011  -0.002  -0.238  -0.005   0.001   0.160   0.006   0.001   0.004  -0.019   0.015   0.002   0.000   0.000
 -0.000  -0.030  -0.323  -0.016   0.006   0.186   0.013  -0.002  -0.033  -0.011   0.004   0.020  -0.013  -0.005  -0.002   0.000
 -0.000   0.020  -0.002   0.010  -0.031   0.004  -0.007   0.032  -0.045  -0.081  -0.009  -0.043   0.013  -0.009  -0.016  -0.002
  0.003  -0.020  -0.241   0.003  -0.000   0.143   0.007  -0.002  -0.027   0.015  -0.016   0.001  -0.003  -0.005   0.003  -0.002
 -0.002   0.036   0.017   0.397   0.006  -0.018  -0.233  -0.006  -0.017   0.006  -0.016   0.037  -0.009  -0.004   0.000  -0.003
  0.001  -0.039   0.000   0.020  -0.240  -0.002  -0.007   0.143  -0.016   0.000  -0.028   0.017  -0.004  -0.003   0.000  -0.005
 -0.004   0.010  -0.007  -0.010   0.004  -0.001   0.002   0.001   0.011  -0.023  -0.003  -0.006  -0.015   0.002  -0.004  -0.000
  0.000   0.037  -0.014   0.002   0.304   0.006  -0.001  -0.183  -0.007  -0.002  -0.005   0.022  -0.017  -0.002  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.950   0.784   9.614
    2        2.032   5.847   0.952   0.785   9.617
    3        2.032   5.847   0.950   0.784   9.614
    4        2.031   5.846   0.941   0.779   9.597
    5        2.030   5.844   0.929   0.774   9.577
    6        2.031   5.845   0.939   0.780   9.595
    7        2.031   5.846   0.941   0.780   9.599
    8        2.031   5.844   0.939   0.780   9.594
    9        2.042   5.840   1.024   0.813   9.719
   10        2.031   5.845   0.941   0.781   9.598
   11        2.032   5.844   0.942   0.782   9.599
   12        2.030   5.844   0.928   0.772   9.573
   13        2.031   5.846   0.941   0.780   9.598
   14        2.032   5.847   0.948   0.786   9.613
   15        2.032   5.847   0.948   0.786   9.612
   16        2.030   5.844   0.931   0.775   9.580
   17        2.072   5.813   0.732   1.177   9.794
   18        2.030   5.845   0.934   0.776   9.584
   19        2.032   5.847   0.950   0.784   9.613
   20        2.042   5.838   1.024   0.812   9.716
   21        2.072   5.815   0.736   1.176   9.799
   22        2.032   5.847   0.948   0.786   9.613
   23        2.032   5.847   0.949   0.784   9.612
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.846   0.944   0.784   9.605
   26        2.032   5.846   0.946   0.785   9.609
   27        2.031   5.845   0.940   0.781   9.597
   28        2.030   5.845   0.934   0.776   9.584
   29        2.032   5.847   0.951   0.786   9.616
   30        2.031   5.845   0.939   0.779   9.594
   31        2.032   5.846   0.946   0.785   9.609
   32        2.032   5.846   0.944   0.781   9.603
   33        1.576   3.501   0.000   0.000   5.077
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.511   0.000   0.000   5.090
   36        1.577   3.514   0.000   0.000   5.091
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.087
   39        1.577   3.511   0.000   0.000   5.088
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.514   0.000   0.000   5.092
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.512   0.000   0.000   5.090
   45        1.577   3.502   0.000   0.000   5.078
   46        1.578   3.510   0.000   0.000   5.088
   47        1.578   3.514   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.505   0.000   0.000   5.081
   50        1.576   3.501   0.000   0.000   5.077
   51        1.577   3.508   0.000   0.000   5.084
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.504   0.000   0.000   5.081
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.508   0.000   0.000   5.084
   56        1.576   3.505   0.000   0.000   5.081
   57        1.578   3.509   0.000   0.000   5.087
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.505   0.000   0.000   5.081
   60        1.578   3.514   0.000   0.000   5.092
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.505   0.000   0.000   5.081
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.522   0.000   0.000   5.101
   65        1.577   3.506   0.000   0.000   5.082
   66        1.577   3.504   0.000   0.000   5.080
   67        1.577   3.507   0.000   0.000   5.084
   68        1.574   3.496   0.000   0.000   5.070
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.507   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.495   0.000   0.000   5.069
   73        1.577   3.507   0.000   0.000   5.083
   74        1.578   3.510   0.000   0.000   5.088
   75        1.577   3.504   0.000   0.000   5.081
   76        1.577   3.507   0.000   0.000   5.085
   77        1.578   3.522   0.000   0.000   5.100
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.497   0.000   0.000   5.072
   80        1.575   3.507   0.000   0.000   5.082
   81        1.577   3.505   0.000   0.000   5.081
   82        1.579   3.522   0.000   0.000   5.100
   83        1.574   3.496   0.000   0.000   5.070
   84        1.578   3.521   0.000   0.000   5.098
   85        1.578   3.509   0.000   0.000   5.086
   86        1.577   3.504   0.000   0.000   5.081
   87        1.577   3.504   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.505   0.000   0.000   5.081
   92        1.577   3.505   0.000   0.000   5.082
   93        1.577   3.506   0.000   0.000   5.083
   94        1.577   3.507   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.086
--------------------------------------------------
tot        164.446 407.951  29.889  25.845 628.131



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.001  -0.001
    9       -0.000  -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.001
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.003
   13        0.000  -0.000   0.000   0.000   0.001
   14        0.000   0.000  -0.001  -0.009  -0.010
   15        0.000   0.000  -0.001  -0.009  -0.009
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.019  -0.887  -0.895
   18        0.000  -0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000  -0.001
   21       -0.004  -0.007   0.018   0.883   0.891
   22       -0.000  -0.000   0.001   0.010   0.011
   23       -0.000   0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.003   0.003
   25       -0.000  -0.000   0.001   0.011   0.011
   26        0.000   0.000  -0.001  -0.010  -0.011
   27       -0.000   0.000  -0.000  -0.000  -0.000
   28        0.000   0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.012
   32        0.000  -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.004
   35       -0.000  -0.000   0.000   0.000  -0.000
   36       -0.000  -0.003   0.000   0.000  -0.004
   37       -0.000  -0.000   0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.003
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.003
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64       -0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.004   0.000   0.000  -0.004
   73       -0.000  -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.004   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.002  -0.001   0.004   0.001

    CHARGE:  cpu time      0.0754: real time      0.0754
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     55.7248: real time     55.7571
    FORNL :  cpu time      0.6463: real time      0.6463
    STRESS:  cpu time      1.9529: real time      1.9543
    FORCOR:  cpu time      0.2717: real time      0.2717
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.84163-18361.93546-18353.47748     6.97758    23.22847    -8.12852
  Hartree  3587.44862  3584.68611  3589.08948     3.45106    10.71235     6.29886
  E(xc)   -2770.22169 -2770.22491 -2770.22619     0.01337     0.05207    -0.12702
  Local   -1466.12258 -1455.65017 -1469.15522   -10.22949   -33.82065    -0.34654
  n-local   724.83003   724.99242   724.87025    -0.18329    -0.53270     1.64801
  augment  -572.47434  -572.83989  -572.44382    -0.04559    -0.16734     1.53660
  Kinetic 15511.33502 15510.67281 15511.31931     0.25169     1.02224    -1.26577
  Fock     -982.53993  -981.87671  -982.51934    -0.06636    -0.26937    -1.72761
  -------------------------------------------------------------------------------------
  Total      37.58558    37.99628    37.62908     0.16895     0.22507    -2.11198
  in kB      48.72677    49.25920    48.78315     0.21903     0.29178    -2.73802
  external pressure =       48.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.400E+01 -.128E+02 -.127E+02   -.440E+01 0.126E+02 0.126E+02   0.270E+00 0.107E+00 0.732E-01   0.719E-04 0.444E-04 -.777E-04
   0.112E+02 0.132E+01 -.106E+02   -.112E+02 -.698E+00 0.105E+02   -.160E-01 -.483E+00 0.553E-01   0.511E-04 0.852E-04 -.499E-04
   0.106E+02 -.136E+02 -.223E+01   -.105E+02 0.134E+02 0.266E+01   -.211E-01 0.196E+00 -.329E+00   0.125E-04 0.284E-04 -.429E-04
   -.616E+01 -.826E+01 -.639E+01   0.618E+01 0.807E+01 0.644E+01   0.159E-02 0.165E+00 0.772E-03   -.918E-04 0.818E-04 -.761E-04
   -.378E+02 -.406E+02 -.464E+02   0.370E+02 0.405E+02 0.461E+02   0.562E+00 0.119E+00 0.235E+00   -.554E-04 0.243E-04 -.399E-04
   0.451E+02 0.400E+02 -.435E+02   -.448E+02 -.392E+02 0.432E+02   -.284E+00 -.705E+00 0.216E+00   0.155E-03 -.761E-04 -.141E-03
   0.596E+01 0.335E+01 -.512E+01   -.596E+01 -.351E+01 0.513E+01   -.185E-01 0.126E+00 -.503E-02   0.108E-04 -.545E-04 -.729E-04
   -.397E+02 -.476E+02 -.408E+02   0.389E+02 0.467E+02 0.400E+02   0.558E+00 0.668E+00 0.556E+00   -.109E-04 0.193E-03 -.279E-04
   0.120E+03 -.112E+03 -.116E+03   -.119E+03 0.111E+03 0.115E+03   -.114E+01 0.698E+00 0.101E+01   0.546E-04 -.985E-04 -.138E-03
   0.456E+02 0.388E+02 -.454E+02   -.454E+02 -.379E+02 0.451E+02   -.226E+00 -.695E+00 0.259E+00   0.789E-04 -.712E-05 -.113E-03
   0.430E+02 -.452E+02 0.418E+02   -.423E+02 0.442E+02 -.411E+02   -.593E+00 0.689E+00 -.597E+00   0.498E-04 0.527E-05 0.762E-04
   0.458E+02 -.433E+02 0.351E+02   -.454E+02 0.432E+02 -.345E+02   -.238E+00 0.108E+00 -.474E+00   0.486E-04 0.357E-04 0.691E-04
   0.512E+01 -.555E+01 0.300E+01   -.509E+01 0.538E+01 -.299E+01   -.220E-02 0.671E-01 0.734E-01   0.113E-04 -.199E-04 0.625E-04
   -.199E+02 0.397E+01 -.178E+02   0.202E+02 -.425E+01 0.181E+02   -.234E+00 0.165E+00 -.279E+00   -.909E-04 -.106E-03 -.484E-04
   -.481E+00 0.178E+02 -.186E+02   0.905E+00 -.182E+02 0.189E+02   -.346E+00 0.305E+00 -.251E+00   -.356E-04 0.878E-05 -.247E-03
   -.466E+02 -.396E+02 -.387E+02   0.464E+02 0.395E+02 0.380E+02   0.228E+00 0.747E-01 0.585E+00   -.235E-04 0.757E-04 -.483E-04
   -.116E+03 0.119E+03 -.114E+03   0.116E+03 -.119E+03 0.114E+03   0.167E+00 -.365E+00 0.157E+00   -.622E-03 -.108E-02 -.139E-03
   0.371E+02 0.442E+02 -.393E+02   -.370E+02 -.447E+02 0.391E+02   -.826E-01 0.320E+00 0.155E+00   0.295E-03 0.679E-04 -.569E-04
   -.139E+02 -.141E+02 0.278E+01   0.138E+02 0.139E+02 -.320E+01   0.866E-01 0.139E+00 0.325E+00   -.588E-04 0.695E-04 0.421E-04
   -.121E+03 -.119E+03 0.122E+03   0.120E+03 0.118E+03 -.121E+03   0.117E+01 0.929E+00 -.123E+01   -.873E-04 0.210E-04 -.134E-04
   0.111E+03 0.112E+03 0.113E+03   -.111E+03 -.112E+03 -.114E+03   -.117E+00 -.257E+00 -.164E+00   0.496E-03 0.378E-03 0.673E-03
   0.216E+02 0.201E+02 0.415E+00   -.219E+02 -.205E+02 -.827E+00   0.207E+00 0.290E+00 0.315E+00   -.285E-04 -.330E-04 0.542E-04
   -.241E+01 -.145E+02 0.122E+02   0.279E+01 0.142E+02 -.122E+02   -.303E+00 0.184E+00 -.285E-01   0.214E-04 0.393E-04 0.242E-04
   0.375E+02 -.449E+02 0.459E+02   -.368E+02 0.449E+02 -.455E+02   -.522E+00 0.161E+00 -.232E+00   0.532E-04 0.510E-04 0.577E-04
   0.213E+02 0.487E+01 0.220E+02   -.216E+02 -.510E+01 -.223E+02   0.203E+00 0.123E+00 0.192E+00   0.141E-05 -.419E-04 0.724E-04
   -.171E+02 0.160E+02 -.195E+01   0.175E+02 -.164E+02 0.226E+01   -.347E+00 0.366E+00 -.235E+00   -.224E-03 -.374E-04 -.494E-04
   -.423E+02 0.416E+02 0.433E+02   0.421E+02 -.406E+02 -.430E+02   0.152E+00 -.741E+00 -.264E+00   -.563E-04 -.909E-04 0.743E-04
   -.401E+02 0.428E+02 0.374E+02   0.399E+02 -.433E+02 -.374E+02   0.143E+00 0.378E+00 -.912E-01   -.292E-04 0.444E-04 0.281E-03
   -.124E+02 0.821E+00 0.107E+02   0.123E+02 -.239E+00 -.107E+02   0.787E-01 -.459E+00 -.689E-04   -.438E-04 0.830E-04 0.718E-04
   -.438E+02 0.393E+02 0.445E+02   0.434E+02 -.384E+02 -.442E+02   0.264E+00 -.673E+00 -.251E+00   -.564E-04 -.163E-04 0.376E-04
   0.786E-01 0.200E+02 0.207E+02   -.499E+00 -.204E+02 -.211E+02   0.298E+00 0.267E+00 0.225E+00   0.640E-04 -.365E-04 -.863E-06
   -.526E+01 0.438E+01 0.476E+01   0.527E+01 -.459E+01 -.475E+01   -.129E-01 0.124E+00 0.183E-01   -.663E-04 -.640E-04 0.529E-04
   -.381E+01 -.303E+01 -.185E+01   0.441E+01 0.317E+01 0.197E+01   -.468E+00 -.174E+00 -.948E-01   0.409E-04 0.658E-05 -.426E-04
   -.411E+02 0.387E+02 0.770E+01   0.419E+02 -.392E+02 -.788E+01   -.737E+00 0.459E+00 0.917E-01   -.182E-03 -.834E-04 0.707E-04
   -.310E+02 -.153E+02 0.291E+02   0.313E+02 0.165E+02 -.293E+02   -.283E+00 -.114E+01 0.176E+00   -.123E-04 -.310E-05 0.376E-04
   0.421E+02 0.414E+02 -.871E+01   -.431E+02 -.421E+02 0.892E+01   0.790E+00 0.589E+00 -.123E+00   0.863E-04 0.992E-05 -.156E-04
   0.126E+00 0.346E+01 0.123E+01   -.158E+00 -.380E+01 -.127E+01   0.494E-01 0.259E+00 0.218E-01   -.355E-04 0.766E-05 -.535E-05
   -.281E+02 -.293E+02 0.116E+02   0.280E+02 0.296E+02 -.126E+02   0.974E-01 -.336E+00 0.857E+00   -.777E-05 0.835E-04 -.123E-04
   0.367E+02 -.101E+02 0.391E+02   -.371E+02 0.104E+02 -.398E+02   0.368E+00 -.249E+00 0.537E+00   0.218E-04 0.971E-05 0.728E-04
   0.748E+01 0.662E+01 0.722E+01   -.798E+01 -.629E+01 -.712E+01   0.406E+00 -.320E+00 -.769E-01   -.779E-05 -.254E-04 0.609E-04
   -.662E+01 -.156E+01 0.951E+01   0.640E+01 0.192E+01 -.970E+01   0.213E+00 -.359E+00 0.139E+00   -.150E-04 -.687E-05 0.553E-04
   -.206E+01 -.577E+01 0.216E+00   0.234E+01 0.631E+01 -.105E+00   -.247E+00 -.463E+00 -.115E+00   0.329E-05 0.201E-04 0.300E-04
   -.707E+01 0.597E+01 -.448E+01   0.682E+01 -.562E+01 0.486E+01   0.242E+00 -.336E+00 -.394E+00   -.547E-04 -.610E-04 -.246E-04
   -.431E+02 -.980E+01 -.391E+02   0.441E+02 0.101E+02 0.396E+02   -.782E+00 -.209E+00 -.435E+00   -.638E-04 -.144E-04 -.576E-05
   0.111E+01 0.648E+01 -.657E+00   -.125E+01 -.774E+01 0.659E+00   0.131E+00 0.119E+01 0.208E-01   0.420E-04 0.743E-04 0.301E-04
   0.272E+02 -.269E+02 -.121E+02   -.272E+02 0.268E+02 0.132E+02   -.224E-01 0.116E+00 -.870E+00   0.144E-04 0.154E-04 -.269E-04
   -.685E+01 0.394E+02 0.409E+02   0.686E+01 -.399E+02 -.417E+02   0.370E-01 0.484E+00 0.695E+00   0.160E-04 -.159E-04 0.868E-04
   0.997E+01 0.961E+01 0.649E+01   -.102E+02 -.104E+02 -.638E+01   0.175E+00 0.727E+00 -.662E-01   0.119E-04 -.162E-04 0.435E-04
   -.340E+01 -.103E+02 0.656E+01   0.415E+01 0.106E+02 -.642E+01   -.683E+00 -.252E+00 -.930E-01   0.174E-05 0.313E-04 0.351E-04
   -.243E+01 -.291E+01 0.837E+00   0.271E+01 0.301E+01 -.836E+00   -.255E+00 -.156E+00 -.140E-01   -.274E-05 -.244E-05 0.140E-04
   0.943E+01 0.738E+01 0.661E+01   -.954E+01 -.728E+01 -.699E+01   0.989E-01 -.810E-01 0.281E+00   0.421E-04 -.245E-04 0.841E-05
   0.358E+01 -.168E+01 -.171E+00   -.391E+01 0.184E+01 0.219E+00   0.272E+00 -.164E+00 -.426E-01   -.251E-04 -.186E-04 0.112E-04
   -.624E+01 -.894E+01 0.251E+01   0.605E+01 0.908E+01 -.304E+01   0.144E+00 -.146E+00 0.473E+00   -.102E-04 0.481E-04 0.130E-04
   0.278E+02 -.133E+02 -.282E+02   -.277E+02 0.145E+02 0.282E+02   -.131E+00 -.104E+01 0.108E-01   0.535E-04 -.151E-05 -.550E-04
   -.377E+01 0.580E+01 -.939E+01   0.405E+01 -.558E+01 0.945E+01   -.268E+00 -.210E+00 -.442E-01   -.294E-04 -.620E-04 -.543E-04
   -.445E+01 0.527E+01 -.714E+01   0.406E+01 -.573E+01 0.698E+01   0.294E+00 0.383E+00 0.124E+00   -.561E-04 0.691E-04 -.586E-04
   -.104E+02 -.288E+02 0.284E+02   0.113E+02 0.290E+02 -.285E+02   -.797E+00 -.121E+00 0.921E-01   -.104E-04 0.240E-04 0.312E-04
   0.214E+01 0.312E+01 0.723E+00   -.239E+01 -.340E+01 -.780E+00   0.233E+00 0.204E+00 0.218E-01   0.244E-04 0.174E-04 -.325E-04
   0.684E+01 -.772E+01 -.298E+01   -.676E+01 0.773E+01 0.370E+01   -.840E-01 0.150E-03 -.609E+00   0.199E-04 0.213E-04 0.152E-04
   0.717E+01 0.420E+02 -.406E+02   -.734E+01 -.428E+02 0.413E+02   0.111E+00 0.739E+00 -.663E+00   0.120E-03 -.274E-04 -.215E-03
   0.102E+02 0.128E+01 -.794E+01   -.106E+02 -.113E+01 0.796E+01   0.274E+00 -.128E+00 0.127E-01   0.436E-04 -.881E-05 -.433E-04
   0.137E+01 -.735E+01 -.780E+01   -.182E+01 0.739E+01 0.782E+01   0.367E+00 -.320E-01 0.321E-01   -.237E-05 0.497E-04 -.285E-04
   0.113E+02 -.274E+02 -.275E+02   -.123E+02 0.274E+02 0.274E+02   0.839E+00 0.870E-02 0.558E-01   0.118E-05 0.526E-04 -.280E-04
   0.809E+00 -.122E+01 -.229E+01   0.900E+00 -.346E+00 0.827E+00   -.150E+01 0.140E+01 0.133E+01   0.185E-04 0.288E-04 -.344E-04
   -.111E+01 -.174E+01 -.175E+02   0.805E+00 0.180E+01 0.176E+02   0.275E+00 -.848E-01 -.734E-01   0.174E-04 0.215E-04 -.421E-04
   0.165E+01 -.171E+02 -.222E+01   -.184E+01 0.173E+02 0.244E+01   0.102E+00 -.169E+00 -.127E+00   0.833E-05 0.351E-04 -.239E-04
   -.133E+02 -.172E+02 -.154E+02   0.129E+02 0.172E+02 0.152E+02   0.386E+00 0.415E-01 0.169E+00   -.155E-04 0.732E-04 -.229E-04
   0.210E+02 -.212E+02 -.797E+02   -.222E+02 0.224E+02 0.797E+02   0.110E+01 -.102E+01 0.120E-01   -.247E-04 -.114E-03 -.555E-04
   0.184E+02 0.113E+02 -.177E+02   -.184E+02 -.107E+02 0.176E+02   -.101E-01 -.509E+00 0.298E-01   0.886E-04 -.202E-04 -.577E-04
   -.385E+01 0.338E+01 -.132E+01   0.420E+01 -.368E+01 0.109E+01   -.331E+00 0.232E+00 0.254E+00   -.442E-04 -.753E-05 -.486E-04
   0.111E+00 -.768E+02 -.380E+00   -.115E+00 0.762E+02 0.441E+00   0.263E-01 0.552E+00 -.609E-01   -.390E-04 0.398E-04 -.362E-04
   0.811E+02 -.246E+02 -.199E+02   -.811E+02 0.260E+02 0.210E+02   0.974E-01 -.122E+01 -.927E+00   0.212E-03 -.640E-04 -.207E-04
   0.124E+00 0.178E+02 0.138E+01   -.141E+00 -.179E+02 -.151E+01   0.434E-01 0.832E-01 0.909E-01   -.356E-04 -.496E-04 -.260E-04
   0.136E+02 -.196E+02 0.122E+02   -.133E+02 0.197E+02 -.116E+02   -.306E+00 -.188E-01 -.501E+00   0.117E-04 0.186E-04 0.373E-04
   0.778E+01 -.307E+00 0.186E+02   -.820E+01 0.131E+00 -.188E+02   0.330E+00 0.135E+00 0.230E+00   -.360E-05 0.774E-05 0.519E-04
   0.232E+00 0.464E+01 -.114E+01   -.310E+00 -.545E+01 0.136E+01   0.575E-01 0.687E+00 -.160E+00   -.591E-05 0.401E-04 0.212E-04
   -.191E+02 0.187E+02 -.154E+02   0.187E+02 -.183E+02 0.146E+02   0.356E+00 -.439E+00 0.759E+00   -.175E-03 -.103E-03 -.135E-03
   -.314E+00 0.102E+01 -.170E+02   0.377E+00 -.786E+00 0.172E+02   -.187E-01 -.244E+00 -.164E+00   0.568E-04 0.819E-04 -.596E-04
   -.778E+02 -.195E+02 0.196E+02   0.776E+02 0.205E+02 -.207E+02   0.182E+00 -.864E+00 0.946E+00   0.925E-04 -.190E-04 -.305E-04
   -.215E+01 0.876E+02 0.643E+00   0.229E+01 -.886E+02 -.804E+00   -.104E+00 0.915E+00 0.158E+00   0.180E-03 0.251E-03 0.124E-03
   0.168E+02 0.341E+01 -.132E+01   -.168E+02 -.337E+01 0.138E+01   0.450E-01 -.832E-01 -.835E-01   0.402E-04 0.221E-05 -.810E-05
   -.692E+00 0.237E+01 -.106E+01   -.107E+01 -.443E+01 0.298E+01   0.156E+01 0.177E+01 -.164E+01   -.519E-05 0.447E-04 0.277E-04
   -.187E+02 -.224E+02 0.782E+02   0.196E+02 0.236E+02 -.781E+02   -.735E+00 -.105E+01 -.142E+00   -.401E-04 -.100E-04 0.178E-03
   0.161E+02 0.170E+02 0.173E+02   -.154E+02 -.163E+02 -.168E+02   -.662E+00 -.597E+00 -.388E+00   0.198E-04 -.475E-05 0.670E-04
   -.135E-01 0.356E+01 -.120E+01   0.976E-01 -.395E+01 0.164E+01   -.746E-01 0.341E+00 -.381E+00   -.132E-04 -.113E-04 0.433E-04
   0.116E+01 -.182E+02 -.106E+01   -.130E+01 0.185E+02 0.120E+01   0.120E+00 -.236E+00 -.121E+00   -.261E-05 0.244E-04 0.687E-05
   0.198E+02 -.216E+01 0.676E+01   -.201E+02 0.221E+01 -.707E+01   0.300E+00 -.883E-01 0.213E+00   0.387E-04 0.180E-04 0.730E-05
   -.722E+00 0.436E+01 0.970E+00   0.901E+00 -.448E+01 -.105E+01   -.192E+00 0.592E-01 0.746E-01   -.955E-05 -.355E-04 0.238E-04
   -.192E+02 0.273E+01 0.152E+01   0.196E+02 -.277E+01 -.159E+01   -.367E+00 0.264E-01 0.726E-01   -.442E-04 0.588E-04 0.312E-04
   -.193E+02 0.167E+02 0.186E+02   0.194E+02 -.166E+02 -.187E+02   -.672E-01 -.851E-01 0.110E+00   -.270E-04 -.380E-04 0.806E-04
   -.301E+01 0.373E+01 0.185E+02   0.327E+01 -.376E+01 -.187E+02   -.240E+00 0.802E-02 0.238E+00   0.209E-04 -.100E-05 0.614E-04
   -.162E+02 0.188E+00 -.239E+01   0.161E+02 -.381E+00 0.239E+01   0.721E-01 0.141E+00 -.783E-01   -.345E-04 0.776E-05 0.271E-04
   -.745E+00 0.174E+02 0.164E+01   0.767E+00 -.174E+02 -.180E+01   -.195E-01 -.319E-01 0.973E-01   0.185E-04 -.418E-04 -.526E-04
   -.355E+01 0.206E+01 0.211E+01   0.430E+01 -.219E+01 -.222E+01   -.650E+00 0.888E-01 0.865E-01   0.317E-04 -.136E-04 0.773E-05
   -.324E+01 0.411E+01 -.192E+01   0.326E+01 -.458E+01 0.206E+01   0.202E-01 0.389E+00 -.144E+00   -.284E-04 0.325E-05 -.253E-04
 -----------------------------------------------------------------------------------------------
   0.703E-01 -.425E+01 0.209E+00   0.703E-12 -.348E-12 0.270E-12   0.556E-01 0.175E+01 -.990E-01   0.230E-03 -.320E-04 0.350E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38108      0.01189     -0.03866        -0.053331     -0.042903      0.027350
      8.07651      2.72420     -0.04135         0.051452      0.002763     -0.020292
      8.07914      0.00794      2.65469         0.026686     -0.002304      0.001933
      0.01939      0.03204     10.71357         0.012873      0.016404      0.048704
      2.69167      2.71039     -0.00482        -0.021555      0.056322      0.074678
      5.38517      5.40420      0.00290        -0.044178     -0.021353      0.019640
      8.06645      8.07513     10.72041        -0.019404      0.001230      0.002335
      2.68927      0.04585      2.67298        -0.030231     -0.003858     -0.083277
      5.47988      2.62465      2.56149        -0.072711      0.076385     -0.009404
      8.05101      5.40767      2.67166        -0.039376      0.002053     -0.003074
      5.37653      0.04547      5.35153        -0.038983     -0.088021     -0.022439
      8.03709      2.71316      5.34221         0.053151      0.110423      0.009382
      8.05399      0.03853      8.01061         0.021746     -0.085511      0.108678
      0.00553      5.40258      0.00147         0.011393     -0.061407     -0.055572
      2.70666      8.08682      0.00439        -0.030381      0.002853     -0.009804
      0.00453      2.71665      2.66309         0.076188      0.000360      0.000152
      2.63272      5.46428      2.63701         0.010787      0.023134     -0.057637
      5.37838      8.08328      2.67494        -0.019835     -0.036814      0.036540
     -0.01265      0.01663      5.34228         0.029351      0.017437      0.005196
      2.58231      2.63662      5.45687         0.004614      0.038620     -0.005482
      5.42628      5.47514      5.43489         0.010002      0.034806     -0.091697
      8.06361      8.09129      5.34677        -0.060888     -0.037169     -0.005005
      2.69477      0.01303      8.05297        -0.015424      0.005506      0.036334
      5.37205      2.70940      8.02504        -0.025005      0.131626      0.037365
      8.06454      5.40505      8.05050        -0.015054     -0.064495     -0.017843
      0.01298      8.08061      2.68571        -0.043087      0.060551      0.007759
      0.00152      5.41154      5.37563         0.000157     -0.034991     -0.021927
      2.68451      8.08192      5.37671         0.053147     -0.009431     -0.051444
     -0.01194      2.73097      8.04934        -0.013735     -0.011662      0.059876
      2.67848      5.41040      8.06326         0.030955     -0.005641     -0.057755
      5.37185      8.08687      8.05449        -0.034523     -0.004826     -0.038076
      0.01108      8.08522      8.04551        -0.007550     -0.053057      0.027028
      9.36030      4.05990      4.01290         0.068479     -0.050234      0.015614
      1.28326      6.78375      4.08166        -0.006809      0.045508     -0.070628
      1.31071      4.05021      6.75214        -0.018312     -0.021505     -0.006573
      6.78148      6.79605      3.97820        -0.022671     -0.020765      0.057751
      9.39497      9.42790      4.00448         0.029872     -0.026768     -0.011141
      1.32966      1.33789      4.02805         0.013413     -0.031160      0.045344
      6.76680      4.02233      6.76116         0.003186      0.001579     -0.049423
      9.41625      6.74440      6.70243        -0.032064     -0.030752      0.004784
      1.34608      9.42339      6.70965         0.019791     -0.042439     -0.038562
      9.39600      4.06418      9.37903         0.008830      0.013232     -0.016317
      1.35618      6.74585      9.39331         0.017463     -0.031783     -0.074880
      1.29691      4.01529      1.29310         0.044300      0.069058      0.025874
      4.02802      9.50319      4.02054         0.014705      0.103102      0.029633
      6.74055      1.32818      3.96109         0.012344      0.053618      0.036027
      3.98630      6.79023      6.79271         0.045180      0.029064     -0.037311
      6.70913      9.45525      6.67961         0.008352      0.005755      0.038565
      9.36935      1.38005      6.66683        -0.033759     -0.006619      0.028504
      4.03102      4.05268      9.38518        -0.003299     -0.058037     -0.012355
      6.72003      6.73444      9.40985        -0.003667      0.015707     -0.054318
      9.40022      9.43537      9.36861        -0.011579     -0.015723      0.002813
      1.36301      1.38167      9.38770        -0.023254     -0.019164      0.019329
      6.76437      4.03412      1.30148        -0.040127     -0.037041     -0.025057
      9.38740      6.73472      1.34153        -0.026437     -0.005031      0.003103
      1.37058      9.45008      1.34792        -0.052409     -0.010949     -0.025358
      4.00195      1.33203      6.70791        -0.004230      0.033952      0.033195
      4.03273      9.42023      9.38917         0.023184     -0.020892     -0.028351
      6.72039      1.37568      9.32861        -0.026521      0.008753      0.015604
      4.07524      6.78804      1.29021        -0.022971      0.030046     -0.009572
      6.72856      9.40255      1.31989        -0.020187      0.017690      0.023613
      9.42286      1.37540      1.30564        -0.019656      0.007213      0.055969
      4.05769      1.33070      1.30296         0.045624      0.018166     -0.002432
      6.75056      1.33902      1.26883        -0.017233      0.038129      0.063424
      9.39675      4.05726      1.33315         0.011133     -0.025021      0.007794
      9.40442      1.37825      3.98601        -0.064707     -0.031854      0.078431
      1.37167      1.37332      1.34190        -0.000093      0.027233      0.014196
      4.08481      4.00452      1.44651         0.001699      0.018594      0.026671
      6.72274      6.71443      1.33640        -0.039389      0.041130     -0.015349
      9.41555      9.42198      1.31585        -0.025179     -0.030066      0.058334
      4.02805      1.63102      4.00987         0.031076      0.033398     -0.003662
      6.56136      4.00189      3.96946         0.067797      0.024804      0.022583
      9.39668      6.73304      4.02342         0.038509     -0.000250     -0.027485
      6.68362      1.37758      6.64895         0.027350      0.051406      0.034862
      9.40183      4.05750      6.68968        -0.046952     -0.006664      0.006764
      9.40565      1.38164      9.35350        -0.009151     -0.019750      0.032069
      1.31067      6.78678      1.31340         0.029775     -0.024881      0.020944
      4.03983      9.43455      1.34698         0.044557     -0.039673     -0.062626
      1.42447      4.00616      4.08051         0.080391      0.039023     -0.034014
      4.02652      6.75962      4.03457         0.018284      0.058796      0.025368
      6.70956      9.43863      4.01019         0.020352     -0.047357     -0.024043
      1.31066      1.35926      6.71411         0.029526     -0.031606      0.039773
      3.96771      4.00526      6.59049         0.072119      0.030241     -0.008136
      6.76062      6.79312      6.74665        -0.028629      0.004005      0.028687
      9.39834      9.42610      6.68675         0.002596      0.018704     -0.000048
      4.04172      1.36979      9.37149         0.002272     -0.004987      0.004354
      6.70693      4.05645      9.39444         0.009792     -0.036508     -0.056406
      9.40790      6.75209      9.38530        -0.040506     -0.045028      0.014545
      1.35375      9.42564      4.02014        -0.037714      0.006354      0.014343
      1.34205      6.73298      6.72450         0.011217     -0.030052     -0.035816
      4.04126      9.43043      6.70118        -0.022904     -0.010442      0.006870
      1.34885      4.06217      9.40060         0.008906     -0.019813     -0.080938
      4.03880      6.73002      9.40722         0.005691     -0.005704     -0.047258
      6.72100      9.42329      9.37037        -0.008602     -0.008925     -0.008580
      1.35031      9.42788      9.39080         0.033997     -0.013850     -0.021313
 -----------------------------------------------------------------------------------
    total drift:                                0.075137     -0.430458      0.059430


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.22085483 eV

  energy  without entropy=    -1021.22085483  energy(sigma->0) =    -1021.22085483

 d Force = 0.3008321E-01[ 0.818E-02, 0.520E-01]  d Energy = 0.3033862E-01-0.255E-03
 d Force =-0.4420947E+01[-0.480E+01,-0.404E+01]  d Ewald  =-0.4421051E+01 0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9718: real time      3.9739


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.030339  1 .order   -0.030083   -0.051983   -0.008183
  (g-gl).g = 0.564E-01      g.g   = 0.594E-01  gl.gl    = 0.102E+00
 g(Force)  = 0.594E-01   g(Stress)= 0.000E+00 ortho     = 0.108E-03
 gamma     =   0.55253
 trial     =   0.87456
 opt step  =   1.03148  (harmonic =   1.03796) maximal distance =0.01201500
 next E    = -1021.221590   (d E  =  -0.03107)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0269: real time      0.0989
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64517.88 KBytes
  max/ min on nodes  :       4806.00       3676.00

    ORTHCH:  cpu time      0.2135: real time      0.2135
     LOOP+:  cpu time    683.4806: real time    684.2364


--------------------------------------- Ionic step       39  -------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2688: real time      0.2688
    SETDIJ:  cpu time      3.7094: real time      3.7116
     EDDAV:  cpu time     25.8384: real time     25.8585
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.8959: real time     29.9183

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.9715648E-02  (-0.6113446E-01)
 number of electron     762.0000003 magnetization       0.0000001
 augmentation part      -16.2498998 magnetization       0.0024902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.97961175
  -Hartree energ DENC   =    -10762.06872934
  -exchange      EXHF   =      2069.65047289
  -V(xc)+E(xc)   XCENC  =      1528.31927914
  PAW double counting   =     61013.52453409   -60405.65828729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.11175395
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.21113820 eV

  energy without entropy =    -1021.21113820  energy(sigma->0) =    -1021.21113820
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2860: real time      0.3022
    SETDIJ:  cpu time      3.6916: real time      3.6939
     EDDAV:  cpu time     27.3507: real time     27.3714
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4076: real time     31.4468

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.9794567E-02  (-0.4531104E-02)
 number of electron     762.0000003 magnetization       0.0000001
 augmentation part      -16.2491849 magnetization       0.0024831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.97961175
  -Hartree energ DENC   =    -10762.01368050
  -exchange      EXHF   =      2069.65064629
  -V(xc)+E(xc)   XCENC  =      1528.31869928
  PAW double counting   =     61013.69182778   -60405.82503634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17673553
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22093277 eV

  energy without entropy =    -1021.22093277  energy(sigma->0) =    -1021.22093277
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2991
    SETDIJ:  cpu time      3.6932: real time      3.6957
     EDDAV:  cpu time     27.7155: real time     27.7396
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.7686: real time     31.8135

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.7397767E-03  (-0.4436822E-03)
 number of electron     762.0000004 magnetization       0.0000001
 augmentation part      -16.2493143 magnetization       0.0022922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.97961175
  -Hartree energ DENC   =    -10762.03189561
  -exchange      EXHF   =      2069.65310743
  -V(xc)+E(xc)   XCENC  =      1528.31883536
  PAW double counting   =     61013.64694217   -60405.78115824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16084991
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22167255 eV

  energy without entropy =    -1021.22167255  energy(sigma->0) =    -1021.22167255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2786: real time      0.2958
    SETDIJ:  cpu time      3.6858: real time      3.6882
     EDDAV:  cpu time     28.1041: real time     28.1236
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0774: real time      0.0774
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1479: real time     32.1870

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) : 0.2484008E-04  (-0.9212017E-04)
 number of electron     762.0000004 magnetization       0.0000001
 augmentation part      -16.2498244 magnetization       0.0021505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.97961175
  -Hartree energ DENC   =    -10762.05268370
  -exchange      EXHF   =      2069.65089782
  -V(xc)+E(xc)   XCENC  =      1528.31897627
  PAW double counting   =     61013.56364470   -60405.69737663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13845242
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22164771 eV

  energy without entropy =    -1021.22164771  energy(sigma->0) =    -1021.22164771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2952
    SETDIJ:  cpu time      3.7122: real time      3.7144
     EDDAV:  cpu time     27.9081: real time     27.9306
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9812: real time     32.0192

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.7855902E-05  (-0.3807552E-04)
 number of electron     762.0000004 magnetization       0.0000001
 augmentation part      -16.2499608 magnetization       0.0021353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.97961175
  -Hartree energ DENC   =    -10762.05815841
  -exchange      EXHF   =      2069.65015816
  -V(xc)+E(xc)   XCENC  =      1528.31914151
  PAW double counting   =     61013.50779656   -60405.63998773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13395191
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22165556 eV

  energy without entropy =    -1021.22165556  energy(sigma->0) =    -1021.22165556
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7048: real time      3.7069
     EDDAV:  cpu time     28.2250: real time     28.2466
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0819: real time      0.0819
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     32.3092: real time     32.3330

 eigenvalue-minimisations  :  3672
 total energy-change (2. order) :-0.6804150E-05  (-0.1390997E-04)
 number of electron     762.0000004 magnetization       0.0000001
 augmentation part      -16.2498622 magnetization       0.0021316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.97961175
  -Hartree energ DENC   =    -10762.05349981
  -exchange      EXHF   =      2069.64934292
  -V(xc)+E(xc)   XCENC  =      1528.31903845
  PAW double counting   =     61013.47066307   -60405.60200828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13854496
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22166237 eV

  energy without entropy =    -1021.22166237  energy(sigma->0) =    -1021.22166237
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2965
    SETDIJ:  cpu time      3.7058: real time      3.7073
     EDDAV:  cpu time     28.0520: real time     28.0709
       DOS:  cpu time      0.0012: real time      0.0017
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1191: real time     32.1551

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.4503419E-05  (-0.5810021E-05)
 number of electron     762.0000005 magnetization       0.0000001
 augmentation part      -16.2498414 magnetization       0.0021250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.97961175
  -Hartree energ DENC   =    -10762.04950983
  -exchange      EXHF   =      2069.64950433
  -V(xc)+E(xc)   XCENC  =      1528.31891530
  PAW double counting   =     61013.44602423   -60405.57732418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14262296
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22166687 eV

  energy without entropy =    -1021.22166687  energy(sigma->0) =    -1021.22166687
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2956
    SETDIJ:  cpu time      3.7082: real time      3.7101
     EDDAV:  cpu time     26.8087: real time     26.8270
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.8760: real time     30.9125

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.2087845E-05  (-0.2272913E-05)
 number of electron     762.0000005 magnetization       0.0000001
 augmentation part      -16.2498233 magnetization       0.0021086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.97961175
  -Hartree energ DENC   =    -10762.04977364
  -exchange      EXHF   =      2069.65033526
  -V(xc)+E(xc)   XCENC  =      1528.31898506
  PAW double counting   =     61013.41637528   -60405.54776278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14317440
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22166896 eV

  energy without entropy =    -1021.22166896  energy(sigma->0) =    -1021.22166896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2844: real time      0.2959
    SETDIJ:  cpu time      3.6986: real time      3.6998
     EDDAV:  cpu time     27.0755: real time     27.0903
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.1383: real time     31.1659

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1530867E-05  (-0.1467418E-05)
 number of electron     762.0000005 magnetization       0.0000001
 augmentation part      -16.2498253 magnetization       0.0020800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.97961175
  -Hartree energ DENC   =    -10762.04901569
  -exchange      EXHF   =      2069.65006895
  -V(xc)+E(xc)   XCENC  =      1528.31892509
  PAW double counting   =     61013.39805688   -60405.52952363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14352833
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22167049 eV

  energy without entropy =    -1021.22167049  energy(sigma->0) =    -1021.22167049
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2959
    SETDIJ:  cpu time      3.7046: real time      3.7060
     EDDAV:  cpu time     25.4242: real time     25.4390
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.4106: real time     29.4420

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.9131159E-06  (-0.6037091E-06)
 number of electron     762.0000005 magnetization       0.0000001
 augmentation part      -16.2498253 magnetization       0.0020800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55068.97961175
  -Hartree energ DENC   =    -10762.04855953
  -exchange      EXHF   =      2069.64993477
  -V(xc)+E(xc)   XCENC  =      1528.31888934
  PAW double counting   =     61013.38415518   -60405.51560263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14383478
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22167140 eV

  energy without entropy =    -1021.22167140  energy(sigma->0) =    -1021.22167140
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6774       2 -73.6554       3 -73.6839       4 -73.6759       5 -73.7214
       6 -73.6243       7 -73.6580       8 -73.6866       9 -73.5183      10 -73.6233
      11 -73.7031      12 -73.7667      13 -73.7007      14 -73.5964      15 -73.5932
      16 -73.7141      17 -69.8402      18 -73.6397      19 -73.6859      20 -73.5552
      21 -69.8245      22 -73.5985      23 -73.6834      24 -73.7516      25 -73.6273
      26 -73.6169      27 -73.6305      28 -73.6530      29 -73.6618      30 -73.6366
      31 -73.6100      32 -73.6453      33 -61.2774      34 -61.1447      35 -61.3014
      36 -61.1246      37 -61.3909      38 -61.3197      39 -61.1764      40 -61.2235
      41 -61.2808      42 -61.3656      43 -61.2037      44 -61.1501      45 -61.2827
      46 -61.3585      47 -61.1403      48 -61.2235      49 -61.2858      50 -61.2677
      51 -61.2338      52 -61.2192      53 -61.2613      54 -61.2896      55 -61.2268
      56 -61.2009      57 -61.3469      58 -61.3789      59 -61.2819      60 -61.1212
      61 -61.2707      62 -61.2592      63 -61.3097      64 -61.5068      65 -61.2070
      66 -61.2697      67 -61.2866      68 -61.1240      69 -61.2166      70 -61.3005
      71 -61.2604      72 -61.1328      73 -61.1796      74 -61.3903      75 -61.2172
      76 -61.3137      77 -61.2950      78 -61.2016      79 -61.1497      80 -60.9725
      81 -61.2073      82 -61.5028      83 -61.1396      84 -61.2882      85 -61.3175
      86 -61.2753      87 -61.2012      88 -61.2830      89 -61.2210      90 -61.2238
      91 -61.2144      92 -61.2099      93 -61.1706      94 -61.3023      95 -61.3016



 E-fermi :   7.9207     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.9641726036

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5323      1.00000
      2     -30.3961      1.00000
      3     -30.3910      1.00000
      4     -30.3790      1.00000
      5     -30.3758      1.00000
      6     -30.3681      1.00000
      7     -30.3419      1.00000
      8     -30.3259      1.00000
      9     -30.3168      1.00000
     10     -30.3160      1.00000
     11     -30.3119      1.00000
     12     -30.3008      1.00000
     13     -30.2967      1.00000
     14     -30.2841      1.00000
     15     -30.2800      1.00000
     16     -30.2723      1.00000
     17     -30.2703      1.00000
     18     -30.2636      1.00000
     19     -30.2572      1.00000
     20     -30.2539      1.00000
     21     -30.2509      1.00000
     22     -30.2282      1.00000
     23     -30.2153      1.00000
     24     -30.2145      1.00000
     25     -30.2040      1.00000
     26     -30.1931      1.00000
     27     -30.1852      1.00000
     28     -30.1832      1.00000
     29     -30.1705      1.00000
     30     -30.1655      1.00000
     31     -28.3415      1.00000
     32     -27.9321      1.00000
     33     -16.1087      1.00000
     34     -16.0452      1.00000
     35     -16.0430      1.00000
     36     -15.7755      1.00000
     37     -15.6964      1.00000
     38     -15.6873      1.00000
     39     -15.6865      1.00000
     40     -15.4343      1.00000
     41     -15.3154      1.00000
     42     -15.3102      1.00000
     43     -15.2828      1.00000
     44     -15.2762      1.00000
     45     -15.2687      1.00000
     46     -15.2439      1.00000
     47     -15.2391      1.00000
     48     -15.2091      1.00000
     49     -15.1924      1.00000
     50     -15.1746      1.00000
     51     -15.1698      1.00000
     52     -15.1647      1.00000
     53     -15.1623      1.00000
     54     -15.1540      1.00000
     55     -15.1460      1.00000
     56     -15.1395      1.00000
     57     -15.1367      1.00000
     58     -15.1343      1.00000
     59     -15.1177      1.00000
     60     -15.1079      1.00000
     61     -15.0994      1.00000
     62     -15.0956      1.00000
     63     -15.0751      1.00000
     64     -15.0206      1.00000
     65     -14.9982      1.00000
     66     -14.9136      1.00000
     67     -14.8861      1.00000
     68     -14.8511      1.00000
     69     -14.5817      1.00000
     70     -14.4490      1.00000
     71     -14.4452      1.00000
     72     -14.4246      1.00000
     73     -14.3776      1.00000
     74     -14.3458      1.00000
     75     -14.3405      1.00000
     76     -14.3114      1.00000
     77     -14.2653      1.00000
     78     -14.2632      1.00000
     79     -14.2391      1.00000
     80     -14.2232      1.00000
     81     -13.8442      1.00000
     82     -13.2802      1.00000
     83     -13.1789      1.00000
     84     -13.1731      1.00000
     85     -13.1586      1.00000
     86     -13.1526      1.00000
     87     -13.1188      1.00000
     88     -13.1170      1.00000
     89     -12.9916      1.00000
     90     -12.7815      1.00000
     91     -12.7792      1.00000
     92     -12.7568      1.00000
     93     -12.7404      1.00000
     94     -12.7307      1.00000
     95     -12.3453      1.00000
     96     -12.0698      1.00000
     97     -12.0684      1.00000
     98     -12.0441      1.00000
     99     -12.0439      1.00000
    100     -12.0352      1.00000
    101     -12.0310      1.00000
    102     -12.0025      1.00000
    103     -11.9802      1.00000
    104     -11.9670      1.00000
    105     -11.9460      1.00000
    106     -11.8980      1.00000
    107     -11.8692      1.00000
    108     -11.7034      1.00000
    109     -11.6996      1.00000
    110     -11.6969      1.00000
    111     -11.6870      1.00000
    112     -11.6780      1.00000
    113     -11.6736      1.00000
    114     -11.6638      1.00000
    115     -11.6601      1.00000
    116     -11.6557      1.00000
    117     -11.6455      1.00000
    118     -11.6339      1.00000
    119     -11.6292      1.00000
    120     -11.6243      1.00000
    121     -11.6188      1.00000
    122     -11.6155      1.00000
    123     -11.6088      1.00000
    124     -11.6045      1.00000
    125     -11.6040      1.00000
    126     -11.5940      1.00000
    127     -11.5898      1.00000
    128     -11.5892      1.00000
    129     -11.5864      1.00000
    130     -11.5856      1.00000
    131     -11.5766      1.00000
    132     -11.5668      1.00000
    133     -11.5617      1.00000
    134     -11.3977      1.00000
    135     -11.3847      1.00000
    136     -11.3447      1.00000
    137     -11.3300      1.00000
    138     -11.0475      1.00000
    139     -10.9903      1.00000
    140     -10.9258      1.00000
    141     -10.9200      1.00000
    142     -10.6826      1.00000
    143     -10.3838      1.00000
    144     -10.0844      1.00000
    145     -10.0779      1.00000
    146     -10.0558      1.00000
    147     -10.0296      1.00000
    148     -10.0140      1.00000
    149      -9.9804      1.00000
    150      -9.9570      1.00000
    151      -9.9332      1.00000
    152      -9.9293      1.00000
    153      -9.9097      1.00000
    154      -9.8485      1.00000
    155      -9.6508      1.00000
    156      -9.6031      1.00000
    157      -9.5699      1.00000
    158      -9.5639      1.00000
    159      -9.5532      1.00000
    160      -9.5171      1.00000
    161      -9.5123      1.00000
    162      -9.5002      1.00000
    163      -9.4918      1.00000
    164      -9.4535      1.00000
    165      -9.4335      1.00000
    166      -9.4230      1.00000
    167      -9.4126      1.00000
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    177      -9.2063      1.00000
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    179      -9.0244      1.00000
    180      -9.0187      1.00000
    181      -9.0062      1.00000
    182      -8.8781      1.00000
    183      -8.8679      1.00000
    184      -8.7896      1.00000
    185      -8.6075      1.00000
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    188      -8.4136      1.00000
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    242       1.7430      1.00000
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    249       1.8954      1.00000
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    255       2.0366      1.00000
    256       2.0438      1.00000
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    268       2.5057      1.00000
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    270       2.5187      1.00000
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    276       2.6873      1.00000
    277       2.6967      1.00000
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    280       2.9729      1.00000
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    282       3.0056      1.00000
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    289       3.1358      1.00000
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    292       3.1831      1.00000
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    296       3.2304      1.00000
    297       3.2435      1.00000
    298       3.2681      1.00000
    299       3.2822      1.00000
    300       3.2857      1.00000
    301       3.2990      1.00000
    302       3.3080      1.00000
    303       3.3132      1.00000
    304       3.3287      1.00000
    305       3.3301      1.00000
    306       3.3379      1.00000
    307       3.3428      1.00000
    308       3.3597      1.00000
    309       3.3659      1.00000
    310       3.3739      1.00000
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    314       3.4510      1.00000
    315       3.4567      1.00000
    316       3.4612      1.00000
    317       3.4760      1.00000
    318       3.5242      1.00000
    319       3.5278      1.00000
    320       3.5305      1.00000
    321       3.5521      1.00000
    322       3.5853      1.00000
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    327       3.6730      1.00000
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    331       3.7454      1.00000
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    333       3.8018      1.00000
    334       3.8050      1.00000
    335       3.8415      1.00000
    336       3.8502      1.00000
    337       3.8540      1.00000
    338       3.8676      1.00000
    339       3.8798      1.00000
    340       3.8830      1.00000
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    346       3.9185      1.00000
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    349       3.9551      1.00000
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    355       4.1045      1.00000
    356       4.1082      1.00000
    357       4.3154      1.00000
    358       4.3646      1.00000
    359       4.3917      1.00000
    360       4.4020      1.00000
    361       4.4074      1.00000
    362       4.4276      1.00000
    363       4.4454      1.00000
    364       4.4508      1.00000
    365       4.4618      1.00000
    366       4.4692      1.00000
    367       4.4706      1.00000
    368       4.4844      1.00000
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    381       7.7242      1.00000
    382       8.4629      0.00000
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    384       8.4815      0.00000
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    387       8.5612      0.00000
    388       8.5632      0.00000
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    390       8.5707      0.00000
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    392       8.6196      0.00000
    393       8.6283      0.00000
    394       8.6396      0.00000
    395       8.6433      0.00000
    396       8.6443      0.00000
    397       8.6489      0.00000
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    419       8.7753      0.00000
    420       8.7765      0.00000
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    422       8.7834      0.00000
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    450       8.9066      0.00000
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    463       8.9828      0.00000
    464       8.9892      0.00000
 Fermi energy:         7.9206772299

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5320      1.00000
      2     -30.3956      1.00000
      3     -30.3908      1.00000
      4     -30.3790      1.00000
      5     -30.3756      1.00000
      6     -30.3675      1.00000
      7     -30.3417      1.00000
      8     -30.3254      1.00000
      9     -30.3166      1.00000
     10     -30.3160      1.00000
     11     -30.3120      1.00000
     12     -30.3011      1.00000
     13     -30.2969      1.00000
     14     -30.2841      1.00000
     15     -30.2799      1.00000
     16     -30.2722      1.00000
     17     -30.2681      1.00000
     18     -30.2630      1.00000
     19     -30.2576      1.00000
     20     -30.2544      1.00000
     21     -30.2515      1.00000
     22     -30.2283      1.00000
     23     -30.2154      1.00000
     24     -30.2139      1.00000
     25     -30.2040      1.00000
     26     -30.1916      1.00000
     27     -30.1849      1.00000
     28     -30.1833      1.00000
     29     -30.1713      1.00000
     30     -30.1661      1.00000
     31     -28.3625      1.00000
     32     -27.9140      1.00000
     33     -16.1087      1.00000
     34     -16.0452      1.00000
     35     -16.0430      1.00000
     36     -15.7754      1.00000
     37     -15.6966      1.00000
     38     -15.6873      1.00000
     39     -15.6864      1.00000
     40     -15.4343      1.00000
     41     -15.3156      1.00000
     42     -15.3100      1.00000
     43     -15.2825      1.00000
     44     -15.2764      1.00000
     45     -15.2688      1.00000
     46     -15.2441      1.00000
     47     -15.2394      1.00000
     48     -15.2091      1.00000
     49     -15.1924      1.00000
     50     -15.1745      1.00000
     51     -15.1697      1.00000
     52     -15.1647      1.00000
     53     -15.1622      1.00000
     54     -15.1541      1.00000
     55     -15.1457      1.00000
     56     -15.1392      1.00000
     57     -15.1368      1.00000
     58     -15.1340      1.00000
     59     -15.1178      1.00000
     60     -15.1081      1.00000
     61     -15.1000      1.00000
     62     -15.0955      1.00000
     63     -15.0748      1.00000
     64     -15.0204      1.00000
     65     -14.9982      1.00000
     66     -14.9162      1.00000
     67     -14.8834      1.00000
     68     -14.8513      1.00000
     69     -14.5817      1.00000
     70     -14.4490      1.00000
     71     -14.4452      1.00000
     72     -14.4247      1.00000
     73     -14.3776      1.00000
     74     -14.3460      1.00000
     75     -14.3408      1.00000
     76     -14.3109      1.00000
     77     -14.2655      1.00000
     78     -14.2633      1.00000
     79     -14.2388      1.00000
     80     -14.2230      1.00000
     81     -13.8442      1.00000
     82     -13.2803      1.00000
     83     -13.1790      1.00000
     84     -13.1732      1.00000
     85     -13.1586      1.00000
     86     -13.1527      1.00000
     87     -13.1190      1.00000
     88     -13.1171      1.00000
     89     -12.9918      1.00000
     90     -12.7801      1.00000
     91     -12.7790      1.00000
     92     -12.7587      1.00000
     93     -12.7404      1.00000
     94     -12.7308      1.00000
     95     -12.3452      1.00000
     96     -12.0699      1.00000
     97     -12.0683      1.00000
     98     -12.0431      1.00000
     99     -12.0426      1.00000
    100     -12.0359      1.00000
    101     -12.0319      1.00000
    102     -12.0023      1.00000
    103     -11.9796      1.00000
    104     -11.9668      1.00000
    105     -11.9464      1.00000
    106     -11.8979      1.00000
    107     -11.8691      1.00000
    108     -11.7034      1.00000
    109     -11.6996      1.00000
    110     -11.6969      1.00000
    111     -11.6865      1.00000
    112     -11.6776      1.00000
    113     -11.6735      1.00000
    114     -11.6632      1.00000
    115     -11.6604      1.00000
    116     -11.6563      1.00000
    117     -11.6451      1.00000
    118     -11.6338      1.00000
    119     -11.6292      1.00000
    120     -11.6240      1.00000
    121     -11.6186      1.00000
    122     -11.6152      1.00000
    123     -11.6077      1.00000
    124     -11.6045      1.00000
    125     -11.6033      1.00000
    126     -11.5935      1.00000
    127     -11.5907      1.00000
    128     -11.5894      1.00000
    129     -11.5869      1.00000
    130     -11.5854      1.00000
    131     -11.5771      1.00000
    132     -11.5664      1.00000
    133     -11.5616      1.00000
    134     -11.3974      1.00000
    135     -11.3851      1.00000
    136     -11.3479      1.00000
    137     -11.3254      1.00000
    138     -11.0437      1.00000
    139     -10.9914      1.00000
    140     -10.9332      1.00000
    141     -10.9188      1.00000
    142     -10.6851      1.00000
    143     -10.3884      1.00000
    144     -10.0844      1.00000
    145     -10.0779      1.00000
    146     -10.0557      1.00000
    147     -10.0295      1.00000
    148     -10.0138      1.00000
    149      -9.9806      1.00000
    150      -9.9561      1.00000
    151      -9.9365      1.00000
    152      -9.9353      1.00000
    153      -9.9017      1.00000
    154      -9.8477      1.00000
    155      -9.6564      1.00000
    156      -9.6038      1.00000
    157      -9.5719      1.00000
    158      -9.5612      1.00000
    159      -9.5536      1.00000
    160      -9.5170      1.00000
    161      -9.5115      1.00000
    162      -9.4998      1.00000
    163      -9.4922      1.00000
    164      -9.4514      1.00000
    165      -9.4360      1.00000
    166      -9.4244      1.00000
    167      -9.4133      1.00000
    168      -9.3738      1.00000
    169      -9.3701      1.00000
    170      -9.3516      1.00000
    171      -9.2877      1.00000
    172      -9.2852      1.00000
    173      -9.2784      1.00000
    174      -9.2450      1.00000
    175      -9.2433      1.00000
    176      -9.2277      1.00000
    177      -9.2052      1.00000
    178      -9.1674      1.00000
    179      -9.0273      1.00000
    180      -9.0210      1.00000
    181      -9.0188      1.00000
    182      -8.8736      1.00000
    183      -8.8588      1.00000
    184      -8.7865      1.00000
    185      -8.6095      1.00000
    186      -8.4270      1.00000
    187      -8.4123      1.00000
    188      -8.4074      1.00000
    189      -7.7797      1.00000
    190      -7.6776      1.00000
    191      -7.6682      1.00000
    192       0.2600      1.00000
    193       0.2616      1.00000
    194       0.2644      1.00000
    195       0.2677      1.00000
    196       0.2749      1.00000
    197       0.2845      1.00000
    198       1.1698      1.00000
    199       1.1825      1.00000
    200       1.1907      1.00000
    201       1.1946      1.00000
    202       1.2222      1.00000
    203       1.2472      1.00000
    204       1.2482      1.00000
    205       1.2529      1.00000
    206       1.2555      1.00000
    207       1.2611      1.00000
    208       1.2854      1.00000
    209       1.3229      1.00000
    210       1.3260      1.00000
    211       1.3271      1.00000
    212       1.3417      1.00000
    213       1.3441      1.00000
    214       1.3514      1.00000
    215       1.3564      1.00000
    216       1.3716      1.00000
    217       1.3743      1.00000
    218       1.3859      1.00000
    219       1.3998      1.00000
    220       1.4255      1.00000
    221       1.4586      1.00000
    222       1.4641      1.00000
    223       1.4673      1.00000
    224       1.5863      1.00000
    225       1.5882      1.00000
    226       1.6027      1.00000
    227       1.6237      1.00000
    228       1.6303      1.00000
    229       1.6346      1.00000
    230       1.6414      1.00000
    231       1.6478      1.00000
    232       1.6739      1.00000
    233       1.6774      1.00000
    234       1.6857      1.00000
    235       1.6879      1.00000
    236       1.6917      1.00000
    237       1.6986      1.00000
    238       1.7133      1.00000
    239       1.7166      1.00000
    240       1.7240      1.00000
    241       1.7283      1.00000
    242       1.7431      1.00000
    243       1.7466      1.00000
    244       1.7952      1.00000
    245       1.8148      1.00000
    246       1.8246      1.00000
    247       1.8625      1.00000
    248       1.8776      1.00000
    249       1.8952      1.00000
    250       1.9135      1.00000
    251       1.9783      1.00000
    252       1.9871      1.00000
    253       2.0108      1.00000
    254       2.0116      1.00000
    255       2.0365      1.00000
    256       2.0437      1.00000
    257       2.0967      1.00000
    258       2.1112      1.00000
    259       2.1296      1.00000
    260       2.1552      1.00000
    261       2.1904      1.00000
    262       2.2027      1.00000
    263       2.2479      1.00000
    264       2.2543      1.00000
    265       2.2567      1.00000
    266       2.4915      1.00000
    267       2.4980      1.00000
    268       2.5046      1.00000
    269       2.5121      1.00000
    270       2.5194      1.00000
    271       2.5216      1.00000
    272       2.5366      1.00000
    273       2.5514      1.00000
    274       2.5696      1.00000
    275       2.6694      1.00000
    276       2.6859      1.00000
    277       2.6985      1.00000
    278       2.8814      1.00000
    279       2.9647      1.00000
    280       2.9730      1.00000
    281       2.9771      1.00000
    282       3.0056      1.00000
    283       3.0182      1.00000
    284       3.0402      1.00000
    285       3.0453      1.00000
    286       3.0691      1.00000
    287       3.0898      1.00000
    288       3.1130      1.00000
    289       3.1358      1.00000
    290       3.1392      1.00000
    291       3.1598      1.00000
    292       3.1829      1.00000
    293       3.1959      1.00000
    294       3.1999      1.00000
    295       3.2238      1.00000
    296       3.2327      1.00000
    297       3.2413      1.00000
    298       3.2681      1.00000
    299       3.2832      1.00000
    300       3.2855      1.00000
    301       3.2992      1.00000
    302       3.3077      1.00000
    303       3.3137      1.00000
    304       3.3282      1.00000
    305       3.3298      1.00000
    306       3.3367      1.00000
    307       3.3426      1.00000
    308       3.3588      1.00000
    309       3.3672      1.00000
    310       3.3735      1.00000
    311       3.3821      1.00000
    312       3.3929      1.00000
    313       3.4467      1.00000
    314       3.4508      1.00000
    315       3.4572      1.00000
    316       3.4614      1.00000
    317       3.4764      1.00000
    318       3.5245      1.00000
    319       3.5275      1.00000
    320       3.5302      1.00000
    321       3.5521      1.00000
    322       3.5857      1.00000
    323       3.6104      1.00000
    324       3.6165      1.00000
    325       3.6290      1.00000
    326       3.6317      1.00000
    327       3.6724      1.00000
    328       3.7075      1.00000
    329       3.7179      1.00000
    330       3.7278      1.00000
    331       3.7450      1.00000
    332       3.7858      1.00000
    333       3.8020      1.00000
    334       3.8051      1.00000
    335       3.8431      1.00000
    336       3.8479      1.00000
    337       3.8553      1.00000
    338       3.8673      1.00000
    339       3.8799      1.00000
    340       3.8830      1.00000
    341       3.8862      1.00000
    342       3.9050      1.00000
    343       3.9073      1.00000
    344       3.9107      1.00000
    345       3.9166      1.00000
    346       3.9184      1.00000
    347       3.9303      1.00000
    348       3.9447      1.00000
    349       3.9549      1.00000
    350       3.9899      1.00000
    351       4.0055      1.00000
    352       4.0123      1.00000
    353       4.0185      1.00000
    354       4.0977      1.00000
    355       4.1038      1.00000
    356       4.1093      1.00000
    357       4.3154      1.00000
    358       4.3645      1.00000
    359       4.3916      1.00000
    360       4.4016      1.00000
    361       4.4077      1.00000
    362       4.4275      1.00000
    363       4.4452      1.00000
    364       4.4480      1.00000
    365       4.4615      1.00000
    366       4.4697      1.00000
    367       4.4741      1.00000
    368       4.4845      1.00000
    369       4.6421      1.00000
    370       4.6464      1.00000
    371       4.6561      1.00000
    372       4.7112      1.00000
    373       4.7244      1.00000
    374       4.7299      1.00000
    375       4.7331      1.00000
    376       4.7443      1.00000
    377       4.7654      1.00000
    378       4.7807      1.00000
    379       4.7846      1.00000
    380       4.7930      1.00000
    381       7.6844      1.00000
    382       8.4637      0.00000
    383       8.4657      0.00000
    384       8.4814      0.00000
    385       8.4934      0.00000
    386       8.5501      0.00000
    387       8.5632      0.00000
    388       8.5651      0.00000
    389       8.5676      0.00000
    390       8.5713      0.00000
    391       8.5849      0.00000
    392       8.6197      0.00000
    393       8.6290      0.00000
    394       8.6412      0.00000
    395       8.6430      0.00000
    396       8.6453      0.00000
    397       8.6491      0.00000
    398       8.6520      0.00000
    399       8.6546      0.00000
    400       8.6556      0.00000
    401       8.6573      0.00000
    402       8.6606      0.00000
    403       8.6769      0.00000
    404       8.6787      0.00000
    405       8.6831      0.00000
    406       8.6870      0.00000
    407       8.6946      0.00000
    408       8.7036      0.00000
    409       8.7141      0.00000
    410       8.7154      0.00000
    411       8.7368      0.00000
    412       8.7454      0.00000
    413       8.7536      0.00000
    414       8.7627      0.00000
    415       8.7676      0.00000
    416       8.7716      0.00000
    417       8.7722      0.00000
    418       8.7735      0.00000
    419       8.7748      0.00000
    420       8.7774      0.00000
    421       8.7804      0.00000
    422       8.7830      0.00000
    423       8.7854      0.00000
    424       8.7883      0.00000
    425       8.7900      0.00000
    426       8.7909      0.00000
    427       8.7926      0.00000
    428       8.7938      0.00000
    429       8.7950      0.00000
    430       8.8010      0.00000
    431       8.8044      0.00000
    432       8.8115      0.00000
    433       8.8180      0.00000
    434       8.8232      0.00000
    435       8.8266      0.00000
    436       8.8324      0.00000
    437       8.8390      0.00000
    438       8.8434      0.00000
    439       8.8544      0.00000
    440       8.8576      0.00000
    441       8.8650      0.00000
    442       8.8689      0.00000
    443       8.8744      0.00000
    444       8.8845      0.00000
    445       8.8858      0.00000
    446       8.8873      0.00000
    447       8.8907      0.00000
    448       8.8920      0.00000
    449       8.8988      0.00000
    450       8.9066      0.00000
    451       8.9086      0.00000
    452       8.9345      0.00000
    453       8.9357      0.00000
    454       8.9513      0.00000
    455       8.9543      0.00000
    456       8.9584      0.00000
    457       8.9602      0.00000
    458       8.9676      0.00000
    459       8.9704      0.00000
    460       8.9759      0.00000
    461       8.9771      0.00000
    462       8.9828      0.00000
    463       8.9853      0.00000
    464       8.9871      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.759 -16.336   0.003   0.002   0.009  -0.002  -0.001  -0.006
-16.336   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.003
  0.003  -0.002  10.597   0.004  -0.002  -5.315  -0.003   0.002
  0.002  -0.001   0.004  10.598  -0.001  -0.003  -5.316   0.001
  0.009  -0.005  -0.002  -0.001  10.597   0.002   0.001  -5.316
 -0.002   0.001  -5.315  -0.003   0.002  14.042   0.002  -0.002
 -0.001   0.001  -0.003  -5.316   0.001   0.002  14.042  -0.001
 -0.006   0.003   0.002   0.001  -5.316  -0.002  -0.001  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.001  -0.000  -0.000
  0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.001  -0.001   0.000  -0.000   0.001
 -0.000   0.000   0.000   0.003   0.000  -0.000  -0.001  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.000  -0.000  -0.001
  0.002  -0.001  -0.005  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.001  -0.000  -0.000  -0.005  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.005  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.759 -16.336   0.003   0.002   0.009  -0.002  -0.001  -0.006
-16.336   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.003
  0.003  -0.002  10.597   0.004  -0.002  -5.315  -0.003   0.002
  0.002  -0.001   0.004  10.598  -0.001  -0.003  -5.316   0.001
  0.009  -0.005  -0.002  -0.001  10.597   0.002   0.001  -5.316
 -0.002   0.001  -5.315  -0.003   0.002  14.042   0.002  -0.002
 -0.001   0.001  -0.003  -5.316   0.001   0.002  14.042  -0.001
 -0.006   0.003   0.002   0.001  -5.316  -0.002  -0.001  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.001  -0.000  -0.000
  0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.001  -0.001   0.000  -0.000   0.001
 -0.000   0.000   0.000   0.003   0.000  -0.000  -0.001  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.000  -0.000  -0.001
  0.002  -0.001  -0.005  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.001  -0.000  -0.000  -0.005  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.005  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.002  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.309   0.946   0.002   0.001   0.008  -0.001  -0.000  -0.002  -0.010   0.029   0.001  -0.002   0.001  -0.001   0.007   0.000
  0.000   0.002   2.060   0.001  -0.000  -0.082  -0.001   0.000   0.004   0.003   0.001  -0.001   0.001  -0.000   0.000   0.000
  0.000   0.001   0.001   2.060   0.000  -0.001  -0.082   0.000  -0.001   0.003  -0.002   0.005  -0.001  -0.000   0.000  -0.000
  0.001   0.008  -0.000   0.000   2.061   0.000   0.000  -0.083   0.002  -0.001  -0.000   0.000   0.002  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.002  -0.001  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.000  -0.001   0.001  -0.002   0.000   0.000  -0.000   0.000
  0.000  -0.002   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001   0.001  -0.000  -0.001  -0.000  -0.000   0.000  -0.000
  0.000  -0.010   0.004  -0.001   0.002  -0.002   0.000  -0.001   0.770   0.001   0.000   0.032   0.002   0.151   0.001   0.000
  0.000   0.029   0.003   0.003  -0.001  -0.001  -0.001   0.001   0.001   0.767  -0.003  -0.009  -0.001   0.001   0.150  -0.001
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.003   0.266  -0.008  -0.001   0.000  -0.001   0.048
  0.000  -0.002  -0.001   0.005   0.000   0.000  -0.002  -0.001   0.032  -0.009  -0.008   0.771   0.001   0.007  -0.002  -0.002
 -0.001   0.001   0.001  -0.001   0.002  -0.001   0.000  -0.000   0.002  -0.001  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.151   0.001   0.000   0.007   0.001   0.031   0.000   0.000
  0.000   0.007   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.150  -0.001  -0.002  -0.000   0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.048  -0.002  -0.000   0.000  -0.000   0.009
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.007  -0.002  -0.002   0.151   0.000   0.002  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.000
  0.000   0.025   0.255   0.012  -0.004  -0.163  -0.011   0.001   0.028   0.009  -0.003  -0.020   0.011   0.005   0.001  -0.000
 -0.000  -0.020   0.002  -0.006   0.023  -0.004   0.006  -0.029   0.041   0.069   0.008   0.036  -0.013   0.008   0.013   0.002
 -0.002   0.017   0.190  -0.004   0.001  -0.125  -0.007   0.001   0.022  -0.014   0.013  -0.001   0.002   0.004  -0.003   0.002
  0.002  -0.032  -0.012  -0.314  -0.005   0.016   0.204   0.005   0.017  -0.004   0.014  -0.031   0.008   0.004   0.000   0.002
 -0.001   0.033   0.001  -0.017   0.188   0.002   0.006  -0.126   0.014  -0.001   0.024  -0.016   0.004   0.003  -0.000   0.004
  0.003  -0.010   0.006   0.009  -0.004   0.001  -0.002  -0.001  -0.011   0.019   0.002   0.007   0.013  -0.002   0.004   0.000
 -0.001  -0.030   0.011  -0.002  -0.239  -0.005   0.001   0.161   0.006   0.001   0.004  -0.019   0.014   0.002   0.000   0.000
 -0.000  -0.029  -0.322  -0.016   0.006   0.186   0.013  -0.002  -0.032  -0.011   0.004   0.022  -0.012  -0.005  -0.002   0.000
 -0.000   0.021  -0.002   0.010  -0.031   0.003  -0.007   0.032  -0.045  -0.077  -0.009  -0.041   0.014  -0.009  -0.015  -0.002
  0.003  -0.019  -0.241   0.003  -0.000   0.143   0.007  -0.002  -0.026   0.015  -0.016   0.001  -0.003  -0.004   0.003  -0.002
 -0.002   0.036   0.017   0.398   0.006  -0.018  -0.233  -0.006  -0.018   0.006  -0.016   0.036  -0.009  -0.004   0.000  -0.003
  0.001  -0.038  -0.000   0.021  -0.240  -0.002  -0.008   0.143  -0.015   0.001  -0.027   0.017  -0.004  -0.003   0.000  -0.005
 -0.004   0.010  -0.007  -0.010   0.004  -0.001   0.002   0.001   0.012  -0.022  -0.003  -0.007  -0.015   0.003  -0.004  -0.000
  0.000   0.035  -0.014   0.001   0.304   0.006  -0.001  -0.183  -0.006  -0.002  -0.004   0.021  -0.016  -0.002  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.97
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.950   0.784   9.614
    2        2.032   5.847   0.952   0.785   9.617
    3        2.032   5.847   0.950   0.784   9.613
    4        2.031   5.846   0.941   0.779   9.597
    5        2.030   5.844   0.930   0.774   9.578
    6        2.031   5.845   0.940   0.780   9.596
    7        2.031   5.846   0.942   0.780   9.600
    8        2.031   5.844   0.940   0.780   9.595
    9        2.042   5.840   1.024   0.813   9.719
   10        2.031   5.845   0.941   0.781   9.598
   11        2.032   5.844   0.941   0.782   9.599
   12        2.030   5.844   0.927   0.772   9.573
   13        2.031   5.846   0.941   0.780   9.597
   14        2.032   5.847   0.948   0.786   9.613
   15        2.032   5.847   0.947   0.785   9.612
   16        2.030   5.844   0.931   0.775   9.580
   17        2.072   5.813   0.731   1.177   9.793
   18        2.030   5.845   0.934   0.776   9.584
   19        2.032   5.847   0.950   0.784   9.613
   20        2.041   5.838   1.023   0.812   9.715
   21        2.072   5.815   0.737   1.176   9.799
   22        2.032   5.847   0.947   0.786   9.612
   23        2.032   5.847   0.949   0.784   9.613
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.846   0.944   0.784   9.605
   26        2.032   5.846   0.945   0.785   9.608
   27        2.031   5.845   0.940   0.780   9.597
   28        2.030   5.845   0.934   0.776   9.584
   29        2.032   5.847   0.951   0.786   9.616
   30        2.031   5.845   0.938   0.779   9.594
   31        2.032   5.846   0.945   0.785   9.609
   32        2.032   5.846   0.944   0.781   9.603
   33        1.576   3.501   0.000   0.000   5.077
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.511   0.000   0.000   5.090
   36        1.577   3.514   0.000   0.000   5.091
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.087
   39        1.577   3.511   0.000   0.000   5.088
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.507   0.000   0.000   5.083
   42        1.578   3.514   0.000   0.000   5.092
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.512   0.000   0.000   5.089
   45        1.576   3.502   0.000   0.000   5.078
   46        1.578   3.510   0.000   0.000   5.088
   47        1.578   3.514   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.505   0.000   0.000   5.082
   50        1.576   3.501   0.000   0.000   5.077
   51        1.577   3.507   0.000   0.000   5.084
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.505   0.000   0.000   5.081
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.508   0.000   0.000   5.084
   56        1.576   3.505   0.000   0.000   5.081
   57        1.578   3.510   0.000   0.000   5.087
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.505   0.000   0.000   5.082
   60        1.578   3.514   0.000   0.000   5.092
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.505   0.000   0.000   5.081
   63        1.578   3.508   0.000   0.000   5.086
   64        1.579   3.522   0.000   0.000   5.101
   65        1.577   3.506   0.000   0.000   5.082
   66        1.577   3.504   0.000   0.000   5.080
   67        1.577   3.507   0.000   0.000   5.084
   68        1.574   3.495   0.000   0.000   5.070
   69        1.577   3.508   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.495   0.000   0.000   5.069
   73        1.577   3.507   0.000   0.000   5.083
   74        1.578   3.511   0.000   0.000   5.089
   75        1.577   3.504   0.000   0.000   5.081
   76        1.577   3.507   0.000   0.000   5.085
   77        1.578   3.522   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.574   3.497   0.000   0.000   5.072
   80        1.575   3.507   0.000   0.000   5.081
   81        1.577   3.505   0.000   0.000   5.081
   82        1.579   3.522   0.000   0.000   5.100
   83        1.574   3.496   0.000   0.000   5.070
   84        1.578   3.521   0.000   0.000   5.098
   85        1.578   3.509   0.000   0.000   5.086
   86        1.577   3.504   0.000   0.000   5.081
   87        1.577   3.504   0.000   0.000   5.080
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.508   0.000   0.000   5.085
   91        1.577   3.505   0.000   0.000   5.081
   92        1.577   3.505   0.000   0.000   5.082
   93        1.577   3.506   0.000   0.000   5.083
   94        1.577   3.507   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.086
--------------------------------------------------
tot        164.446 407.951  29.888  25.844 628.130



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.001  -0.001
    9       -0.000  -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.001
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.003   0.003
   13        0.000  -0.000   0.000   0.001   0.001
   14        0.000   0.000  -0.001  -0.009  -0.010
   15        0.000   0.000  -0.001  -0.009  -0.009
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.019  -0.887  -0.895
   18        0.000  -0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.018   0.882   0.890
   22       -0.000  -0.000   0.001   0.011   0.011
   23       -0.000   0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.003   0.003
   25       -0.000  -0.000   0.001   0.011   0.011
   26        0.000   0.000  -0.001  -0.010  -0.011
   27       -0.000   0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.012   0.012
   32        0.000  -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.004
   35       -0.000  -0.000   0.000   0.000  -0.000
   36       -0.000  -0.003   0.000   0.000  -0.004
   37       -0.000  -0.000   0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.004   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.003
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.003
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000   0.000  -0.000
   72       -0.000  -0.004   0.000   0.000  -0.004
   73       -0.000  -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.004   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.011
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.002  -0.001   0.004   0.000

    CHARGE:  cpu time      0.0752: real time      0.0752
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.7857: real time     54.8118
    FORNL :  cpu time      0.6468: real time      0.6475
    STRESS:  cpu time      1.9542: real time      1.9559
    FORCOR:  cpu time      0.2714: real time      0.2718
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.65067-18361.80110-18352.92867     7.51686    22.47583   -10.55817
  Hartree  3587.69107  3584.98422  3589.37037     3.57002    10.31125     5.14537
  E(xc)   -2770.22176 -2770.22549 -2770.22507     0.01469     0.05033    -0.13169
  Local   -1466.55684 -1456.09255 -1469.98214   -10.88801   -32.68148     3.22357
  n-local   724.82346   724.98323   724.83717    -0.18012    -0.51707     1.68190
  augment  -572.48124  -572.84379  -572.45102    -0.04412    -0.15825     1.54618
  Kinetic 15511.33182 15510.67416 15511.34400     0.27064     0.99121    -1.34419
  Fock     -982.51907  -981.85044  -982.50631    -0.08074    -0.25763    -1.70167
  -------------------------------------------------------------------------------------
  Total      37.58887    38.00034    37.63041     0.17920     0.21419    -2.13870
  in kB      48.73103    49.26446    48.78488     0.23232     0.27768    -2.77266
  external pressure =       48.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.408E+01 -.127E+02 -.128E+02   -.449E+01 0.125E+02 0.127E+02   0.269E+00 0.107E+00 0.661E-01   0.265E-03 -.484E-04 -.195E-03
   0.113E+02 0.111E+01 -.109E+02   -.113E+02 -.439E+00 0.108E+02   -.216E-01 -.489E+00 0.550E-01   0.188E-05 -.673E-03 -.131E-03
   0.105E+02 -.137E+02 -.223E+01   -.105E+02 0.134E+02 0.264E+01   -.174E-01 0.199E+00 -.324E+00   -.130E-05 0.824E-04 0.347E-03
   -.612E+01 -.831E+01 -.661E+01   0.614E+01 0.811E+01 0.667E+01   0.533E-03 0.169E+00 0.529E-02   0.151E-03 -.171E-04 -.261E-03
   -.377E+02 -.407E+02 -.469E+02   0.370E+02 0.406E+02 0.467E+02   0.561E+00 0.109E+00 0.243E+00   -.228E-03 -.236E-03 -.921E-03
   0.452E+02 0.396E+02 -.441E+02   -.448E+02 -.387E+02 0.439E+02   -.287E+00 -.694E+00 0.230E+00   -.238E-03 0.251E-03 -.853E-03
   0.621E+01 0.353E+01 -.526E+01   -.621E+01 -.373E+01 0.527E+01   -.220E-01 0.129E+00 -.370E-02   0.280E-03 0.275E-03 -.140E-03
   -.398E+02 -.477E+02 -.410E+02   0.390E+02 0.469E+02 0.402E+02   0.558E+00 0.679E+00 0.560E+00   -.388E-04 -.761E-03 0.815E-03
   0.120E+03 -.113E+03 -.116E+03   -.119E+03 0.112E+03 0.114E+03   -.114E+01 0.708E+00 0.100E+01   0.772E-03 -.905E-03 0.524E-03
   0.457E+02 0.387E+02 -.452E+02   -.455E+02 -.378E+02 0.449E+02   -.222E+00 -.692E+00 0.256E+00   0.755E-03 0.115E-03 0.123E-02
   0.433E+02 -.447E+02 0.422E+02   -.426E+02 0.437E+02 -.415E+02   -.596E+00 0.681E+00 -.606E+00   0.231E-03 0.181E-03 0.136E-03
   0.459E+02 -.437E+02 0.355E+02   -.455E+02 0.437E+02 -.349E+02   -.237E+00 0.113E+00 -.482E+00   -.175E-03 -.111E-03 0.363E-03
   0.492E+01 -.524E+01 0.283E+01   -.490E+01 0.504E+01 -.280E+01   0.750E-02 0.651E-01 0.746E-01   0.103E-03 0.540E-03 -.118E-02
   -.200E+02 0.411E+01 -.178E+02   0.203E+02 -.437E+01 0.181E+02   -.240E+00 0.160E+00 -.288E+00   -.250E-03 -.143E-04 0.159E-03
   -.621E+00 0.184E+02 -.187E+02   0.105E+01 -.188E+02 0.190E+02   -.348E+00 0.300E+00 -.256E+00   -.269E-04 0.471E-03 -.199E-05
   -.470E+02 -.401E+02 -.387E+02   0.467E+02 0.400E+02 0.379E+02   0.231E+00 0.785E-01 0.584E+00   -.602E-03 0.241E-03 0.494E-03
   -.115E+03 0.119E+03 -.114E+03   0.116E+03 -.119E+03 0.114E+03   0.155E+00 -.368E+00 0.163E+00   -.696E-03 -.348E-03 0.283E-03
   0.371E+02 0.447E+02 -.393E+02   -.370E+02 -.452E+02 0.391E+02   -.788E-01 0.320E+00 0.152E+00   -.163E-03 0.444E-03 0.927E-03
   -.141E+02 -.140E+02 0.302E+01   0.140E+02 0.138E+02 -.345E+01   0.901E-01 0.139E+00 0.326E+00   0.131E-03 -.892E-04 0.501E-03
   -.121E+03 -.119E+03 0.122E+03   0.120E+03 0.118E+03 -.120E+03   0.117E+01 0.924E+00 -.121E+01   -.155E-03 -.347E-03 0.993E-03
   0.112E+03 0.112E+03 0.114E+03   -.112E+03 -.112E+03 -.114E+03   -.131E+00 -.260E+00 -.177E+00   0.124E-02 0.118E-02 0.167E-02
   0.220E+02 0.204E+02 0.641E+00   -.223E+02 -.208E+02 -.107E+01   0.200E+00 0.285E+00 0.317E+00   -.117E-03 -.640E-03 0.477E-03
   -.258E+01 -.141E+02 0.125E+02   0.297E+01 0.139E+02 -.124E+02   -.302E+00 0.176E+00 -.369E-01   -.523E-03 0.182E-03 -.876E-03
   0.375E+02 -.455E+02 0.458E+02   -.368E+02 0.454E+02 -.455E+02   -.513E+00 0.167E+00 -.230E+00   0.259E-03 -.321E-04 -.963E-03
   0.214E+02 0.497E+01 0.219E+02   -.216E+02 -.519E+01 -.221E+02   0.199E+00 0.121E+00 0.192E+00   -.526E-03 0.569E-03 -.142E-02
   -.174E+02 0.163E+02 -.198E+01   0.178E+02 -.167E+02 0.230E+01   -.345E+00 0.371E+00 -.236E+00   -.768E-04 0.328E-03 0.764E-03
   -.429E+02 0.414E+02 0.436E+02   0.427E+02 -.405E+02 -.433E+02   0.162E+00 -.740E+00 -.267E+00   -.701E-03 0.145E-04 -.173E-04
   -.404E+02 0.435E+02 0.375E+02   0.402E+02 -.440E+02 -.375E+02   0.153E+00 0.366E+00 -.940E-01   0.333E-03 0.274E-03 0.626E-04
   -.124E+02 0.128E+00 0.104E+02   0.123E+02 0.477E+00 -.104E+02   0.731E-01 -.452E+00 0.961E-02   0.117E-03 -.507E-03 -.793E-03
   -.436E+02 0.390E+02 0.448E+02   0.433E+02 -.381E+02 -.446E+02   0.259E+00 -.670E+00 -.249E+00   0.593E-03 -.236E-03 -.200E-03
   0.294E+00 0.202E+02 0.208E+02   -.725E+00 -.206E+02 -.211E+02   0.300E+00 0.269E+00 0.224E+00   0.324E-03 -.620E-03 -.982E-03
   -.546E+01 0.469E+01 0.471E+01   0.549E+01 -.494E+01 -.471E+01   -.147E-01 0.128E+00 0.198E-01   -.297E-03 0.641E-03 -.727E-03
   -.364E+01 -.297E+01 -.192E+01   0.421E+01 0.309E+01 0.204E+01   -.441E+00 -.165E+00 -.946E-01   -.230E-03 0.361E-03 0.269E-03
   -.413E+02 0.389E+02 0.769E+01   0.421E+02 -.394E+02 -.785E+01   -.738E+00 0.476E+00 0.668E-01   -.122E-03 0.975E-04 0.423E-03
   -.310E+02 -.154E+02 0.292E+02   0.313E+02 0.167E+02 -.294E+02   -.268E+00 -.118E+01 0.172E+00   0.111E-04 -.140E-03 0.155E-03
   0.421E+02 0.410E+02 -.853E+01   -.431E+02 -.418E+02 0.871E+01   0.794E+00 0.600E+00 -.927E-01   -.211E-03 -.104E-03 0.900E-03
   0.107E+00 0.347E+01 0.141E+01   -.137E+00 -.379E+01 -.146E+01   0.473E-01 0.252E+00 0.344E-01   0.714E-04 0.125E-03 0.151E-03
   -.282E+02 -.293E+02 0.115E+02   0.281E+02 0.297E+02 -.125E+02   0.996E-01 -.322E+00 0.881E+00   -.104E-03 -.152E-03 0.275E-03
   0.368E+02 -.986E+01 0.390E+02   -.373E+02 0.101E+02 -.396E+02   0.391E+00 -.263E+00 0.539E+00   -.219E-03 0.623E-04 -.299E-03
   0.749E+01 0.668E+01 0.746E+01   -.799E+01 -.635E+01 -.737E+01   0.388E+00 -.314E+00 -.842E-01   -.443E-03 0.810E-04 -.510E-03
   -.678E+01 -.155E+01 0.950E+01   0.656E+01 0.190E+01 -.968E+01   0.208E+00 -.353E+00 0.125E+00   -.189E-03 0.446E-03 -.207E-03
   -.205E+01 -.562E+01 0.296E+00   0.234E+01 0.615E+01 -.181E+00   -.248E+00 -.475E+00 -.126E+00   -.476E-04 -.181E-03 -.207E-03
   -.732E+01 0.602E+01 -.454E+01   0.708E+01 -.569E+01 0.492E+01   0.235E+00 -.314E+00 -.391E+00   -.506E-04 0.247E-03 0.232E-03
   -.432E+02 -.988E+01 -.394E+02   0.441E+02 0.102E+02 0.400E+02   -.791E+00 -.203E+00 -.452E+00   -.246E-03 -.527E-04 0.488E-04
   0.846E+00 0.643E+01 -.948E+00   -.963E+00 -.768E+01 0.961E+00   0.112E+00 0.118E+01 0.244E-01   -.190E-03 -.420E-03 0.282E-03
   0.272E+02 -.270E+02 -.121E+02   -.271E+02 0.269E+02 0.131E+02   -.260E-01 0.120E+00 -.849E+00   0.184E-03 -.154E-03 0.377E-03
   -.660E+01 0.392E+02 0.409E+02   0.660E+01 -.397E+02 -.418E+02   0.525E-01 0.489E+00 0.711E+00   0.663E-03 -.205E-03 0.151E-03
   0.100E+02 0.977E+01 0.662E+01   -.102E+02 -.106E+02 -.650E+01   0.179E+00 0.753E+00 -.646E-01   0.353E-05 0.364E-04 -.287E-03
   -.332E+01 -.103E+02 0.658E+01   0.407E+01 0.105E+02 -.645E+01   -.701E+00 -.250E+00 -.854E-01   -.138E-03 -.936E-04 -.381E-03
   -.245E+01 -.290E+01 0.106E+01   0.274E+01 0.300E+01 -.107E+01   -.253E+00 -.158E+00 -.237E-01   -.116E-03 0.161E-03 -.872E-03
   0.946E+01 0.723E+01 0.675E+01   -.956E+01 -.712E+01 -.712E+01   0.885E-01 -.813E-01 0.257E+00   -.484E-04 0.116E-03 -.720E-03
   0.365E+01 -.183E+01 0.335E-01   -.399E+01 0.199E+01 -.790E-03   0.275E+00 -.145E+00 -.363E-01   0.180E-03 0.666E-04 -.378E-03
   -.607E+01 -.899E+01 0.245E+01   0.588E+01 0.914E+01 -.297E+01   0.134E+00 -.152E+00 0.460E+00   -.145E-04 0.195E-04 -.601E-03
   0.279E+02 -.132E+02 -.283E+02   -.278E+02 0.144E+02 0.283E+02   -.118E+00 -.107E+01 0.139E-01   0.496E-03 -.390E-03 0.183E-03
   -.384E+01 0.584E+01 -.958E+01   0.411E+01 -.562E+01 0.963E+01   -.257E+00 -.194E+00 -.261E-01   0.729E-04 0.906E-04 0.298E-03
   -.444E+01 0.555E+01 -.728E+01   0.406E+01 -.602E+01 0.712E+01   0.284E+00 0.391E+00 0.115E+00   0.831E-04 0.387E-04 0.302E-03
   -.102E+02 -.289E+02 0.286E+02   0.111E+02 0.291E+02 -.286E+02   -.775E+00 -.114E+00 0.812E-01   0.138E-03 0.731E-04 -.830E-04
   0.199E+01 0.325E+01 0.798E+00   -.222E+01 -.352E+01 -.853E+00   0.212E+00 0.202E+00 0.156E-01   -.376E-04 0.144E-03 -.248E-03
   0.675E+01 -.785E+01 -.305E+01   -.668E+01 0.787E+01 0.379E+01   -.690E-01 -.150E-01 -.632E+00   0.190E-03 -.148E-04 -.460E-03
   0.704E+01 0.419E+02 -.406E+02   -.717E+01 -.427E+02 0.414E+02   0.797E-01 0.746E+00 -.661E+00   0.123E-03 0.193E-03 0.186E-03
   0.101E+02 0.119E+01 -.792E+01   -.105E+02 -.105E+01 0.792E+01   0.271E+00 -.110E+00 0.213E-01   0.187E-03 0.446E-03 0.358E-04
   0.150E+01 -.736E+01 -.766E+01   -.194E+01 0.741E+01 0.767E+01   0.356E+00 -.409E-01 0.329E-01   -.329E-03 0.423E-04 -.250E-03
   0.113E+02 -.275E+02 -.276E+02   -.123E+02 0.276E+02 0.275E+02   0.856E+00 -.157E-01 0.498E-01   0.139E-03 -.511E-03 -.261E-04
   0.727E+00 -.134E+01 -.236E+01   0.973E+00 -.215E+00 0.898E+00   -.148E+01 0.138E+01 0.132E+01   0.258E-03 -.224E-03 -.189E-04
   -.125E+01 -.177E+01 -.175E+02   0.951E+00 0.184E+01 0.176E+02   0.264E+00 -.969E-01 -.674E-01   0.366E-03 0.112E-03 0.521E-03
   0.172E+01 -.171E+02 -.210E+01   -.189E+01 0.173E+02 0.230E+01   0.807E-01 -.180E+00 -.107E+00   -.101E-03 -.159E-04 0.660E-04
   -.133E+02 -.173E+02 -.153E+02   0.129E+02 0.173E+02 0.152E+02   0.373E+00 0.279E-01 0.165E+00   -.279E-03 -.244E-03 -.242E-03
   0.208E+02 -.212E+02 -.800E+02   -.221E+02 0.224E+02 0.800E+02   0.108E+01 -.101E+01 0.199E-01   0.618E-06 0.522E-04 -.273E-03
   0.187E+02 0.114E+02 -.179E+02   -.187E+02 -.108E+02 0.178E+02   -.890E-03 -.490E+00 0.281E-01   0.136E-03 0.268E-03 0.104E-03
   -.394E+01 0.334E+01 -.144E+01   0.429E+01 -.364E+01 0.120E+01   -.320E+00 0.234E+00 0.268E+00   0.213E-03 0.340E-04 0.350E-04
   0.237E+00 -.768E+02 -.531E+00   -.261E+00 0.762E+02 0.573E+00   0.453E-01 0.567E+00 -.324E-01   0.294E-03 -.774E-03 0.584E-03
   0.812E+02 -.243E+02 -.198E+02   -.812E+02 0.257E+02 0.209E+02   0.104E+00 -.123E+01 -.916E+00   0.144E-03 -.156E-03 0.989E-03
   0.354E-01 0.177E+02 0.138E+01   -.573E-01 -.178E+02 -.152E+01   0.504E-01 0.811E-01 0.102E+00   -.222E-04 -.487E-04 0.387E-03
   0.136E+02 -.197E+02 0.123E+02   -.132E+02 0.197E+02 -.116E+02   -.300E+00 -.249E-01 -.499E+00   0.175E-03 -.614E-04 -.189E-03
   0.767E+01 -.343E+00 0.184E+02   -.808E+01 0.175E+00 -.186E+02   0.316E+00 0.118E+00 0.215E+00   -.191E-03 0.165E-04 -.231E-03
   0.207E+00 0.463E+01 -.108E+01   -.271E+00 -.544E+01 0.129E+01   0.414E-01 0.680E+00 -.164E+00   -.266E-04 -.122E-03 -.669E-03
   -.193E+02 0.187E+02 -.158E+02   0.189E+02 -.182E+02 0.150E+02   0.359E+00 -.427E+00 0.761E+00   0.127E-03 -.116E-03 0.635E-03
   -.254E+00 0.132E+01 -.170E+02   0.323E+00 -.111E+01 0.171E+02   -.292E-01 -.234E+00 -.163E+00   -.326E-04 -.691E-04 0.404E-03
   -.780E+02 -.199E+02 0.196E+02   0.779E+02 0.210E+02 -.207E+02   0.177E+00 -.880E+00 0.962E+00   -.833E-03 0.225E-03 0.369E-03
   -.180E+01 0.879E+02 0.360E+00   0.193E+01 -.889E+02 -.487E+00   -.107E+00 0.930E+00 0.133E+00   0.170E-03 0.131E-03 0.102E-02
   0.169E+02 0.370E+01 -.156E+01   -.169E+02 -.367E+01 0.163E+01   0.604E-01 -.676E-01 -.742E-01   -.629E-04 -.278E-03 0.295E-03
   -.978E+00 0.220E+01 -.714E+00   -.757E+00 -.425E+01 0.261E+01   0.155E+01 0.177E+01 -.162E+01   -.862E-04 0.830E-04 -.231E-03
   -.184E+02 -.221E+02 0.787E+02   0.193E+02 0.233E+02 -.786E+02   -.744E+00 -.106E+01 -.112E+00   0.567E-04 0.134E-03 -.102E-03
   0.160E+02 0.166E+02 0.172E+02   -.152E+02 -.160E+02 -.167E+02   -.667E+00 -.594E+00 -.394E+00   -.164E-03 -.318E-03 -.386E-03
   0.187E+00 0.351E+01 -.132E+01   -.109E+00 -.389E+01 0.178E+01   -.766E-01 0.350E+00 -.403E+00   0.111E-03 0.158E-03 -.363E-03
   0.105E+01 -.182E+02 -.115E+01   -.119E+01 0.185E+02 0.132E+01   0.127E+00 -.245E+00 -.145E+00   0.108E-03 0.115E-05 -.305E-03
   0.196E+02 -.204E+01 0.691E+01   -.199E+02 0.209E+01 -.720E+01   0.298E+00 -.104E+00 0.196E+00   -.168E-03 0.176E-04 -.635E-03
   -.793E+00 0.445E+01 0.101E+01   0.976E+00 -.458E+01 -.108E+01   -.193E+00 0.670E-01 0.675E-01   0.383E-04 0.254E-03 -.358E-03
   -.190E+02 0.285E+01 0.165E+01   0.193E+02 -.287E+01 -.173E+01   -.354E+00 0.124E-01 0.798E-01   0.313E-04 -.790E-04 0.311E-03
   -.195E+02 0.168E+02 0.187E+02   0.196E+02 -.167E+02 -.188E+02   -.753E-01 -.814E-01 0.103E+00   -.633E-04 0.338E-03 0.107E-03
   -.301E+01 0.392E+01 0.186E+02   0.325E+01 -.396E+01 -.188E+02   -.226E+00 0.172E-01 0.239E+00   -.597E-04 -.129E-03 -.246E-03
   -.159E+02 0.539E-01 -.225E+01   0.159E+02 -.224E+00 0.225E+01   0.831E-01 0.111E+00 -.795E-01   0.221E-04 -.237E-03 -.182E-04
   -.542E+00 0.172E+02 0.157E+01   0.548E+00 -.171E+02 -.172E+01   -.939E-02 -.264E-01 0.792E-01   0.188E-03 -.673E-04 -.195E-03
   -.350E+01 0.218E+01 0.225E+01   0.424E+01 -.232E+01 -.235E+01   -.644E+00 0.110E+00 0.682E-01   0.975E-04 0.157E-03 -.350E-03
   -.321E+01 0.420E+01 -.195E+01   0.322E+01 -.468E+01 0.209E+01   0.328E-01 0.397E+00 -.134E+00   -.722E-04 0.279E-03 -.198E-03
 -----------------------------------------------------------------------------------------------
   0.558E-01 -.428E+01 0.192E+00   0.101E-12 0.206E-12 -.247E-12   0.680E-01 0.179E+01 -.902E-01   0.919E-03 -.486E-04 -.352E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.38126      0.01236     -0.03849        -0.068011     -0.054849      0.041454
      8.07671      2.72336     -0.04130         0.046100      0.039133     -0.003361
      8.07902      0.00813      2.65498         0.024013     -0.009993     -0.001614
      0.01921      0.03167     10.71360         0.017141      0.018688      0.062574
      2.69104      2.71060     -0.00539        -0.008770      0.067932      0.100675
      5.38497      5.40395      0.00161        -0.038774     -0.017097      0.050915
      8.06663      8.07528     10.72034        -0.033499     -0.023903      0.011851
      2.68903      0.04541      2.67260        -0.023309      0.013786     -0.085101
      5.48028      2.62429      2.56227        -0.089847      0.110493     -0.031867
      8.05183      5.40711      2.67177        -0.065757      0.010423     -0.019280
      5.37708      0.04649      5.35268        -0.060259     -0.112404     -0.050123
      8.03713      2.71209      5.34350         0.059702      0.148013     -0.019050
      8.05334      0.03924      8.01104         0.030543     -0.114166      0.126286
      0.00570      5.40227      0.00114         0.008824     -0.056612     -0.059411
      2.70632      8.08751      0.00352        -0.023642     -0.023293     -0.004516
      0.00447      2.71628      2.66349         0.090060      0.010169     -0.005162
      2.63327      5.46531      2.63646         0.007259      0.017860     -0.063607
      5.37832      8.08416      2.67507        -0.014148     -0.061570      0.025087
     -0.01328      0.01634      5.34331         0.048243      0.015161     -0.011882
      2.58217      2.63593      5.45710         0.002555      0.056253     -0.017580
      5.42782      5.47584      5.43531        -0.008902      0.034817     -0.112478
      8.06414      8.09194      5.34722        -0.072263     -0.061430     -0.017663
      2.69447      0.01311      8.05369        -0.011497     -0.005573      0.034907
      5.37214      2.70842      8.02505        -0.039102      0.168558      0.052502
      8.06469      5.40489      8.05026        -0.012914     -0.058281      0.000019
      0.01233      8.08114      2.68546        -0.035393      0.038907      0.003369
      0.00062      5.41106      5.37510         0.024769     -0.024992     -0.019363
      2.68410      8.08353      5.37589         0.058133     -0.041819     -0.046594
     -0.01180      2.72975      8.04905        -0.006981      0.022040      0.073385
      2.67931      5.40949      8.06220         0.020282      0.012462     -0.058159
      5.37169      8.08696      8.05413        -0.041328     -0.021791     -0.030452
      0.01091      8.08521      8.04547         0.002301     -0.081615      0.028903
      9.36162      4.05907      4.01246         0.066775     -0.055336      0.022214
      1.28267      6.78429      4.08095        -0.005103      0.049347     -0.076501
      1.31046      4.04987      6.75131        -0.016147     -0.037261     -0.005675
      6.78182      6.79554      3.97808        -0.014782     -0.002868      0.067095
      9.39508      9.42747      4.00525         0.028941     -0.023656     -0.012634
      1.32912      1.33717      4.02838         0.017645     -0.027725      0.058978
      6.76671      4.02360      6.76049         0.009800     -0.018696     -0.040336
      9.41684      6.74423      6.70357        -0.044043     -0.028470     -0.007412
      1.34618      9.42224      6.70974         0.019474     -0.031956     -0.039692
      9.39645      4.06464      9.37895         0.006536     -0.001000     -0.024521
      1.35600      6.74487      9.39124         0.022238     -0.021818     -0.067790
      1.29635      4.01570      1.29268         0.043584      0.068688      0.028798
      4.02804      9.50451      4.01976         0.018834      0.107483      0.044578
      6.74012      1.32869      3.96117         0.017583      0.052216      0.048451
      3.98613      6.78975      6.79039         0.047573      0.041705     -0.024912
      6.70942      9.45519      6.68021         0.010127      0.017372      0.037081
      9.36972      1.38004      6.66804        -0.046305     -0.010899      0.028956
      4.03105      4.05236      9.38701        -0.001980     -0.063756     -0.032698
      6.72006      6.73402      9.41053        -0.005421      0.023551     -0.075923
      9.40009      9.43467      9.36939        -0.012483      0.000610     -0.005253
      1.36318      1.38136      9.38870        -0.034055     -0.022861      0.012518
      6.76353      4.03498      1.30104        -0.031405     -0.057585     -0.023489
      9.38727      6.73422      1.34092        -0.020412      0.004382      0.014550
      1.37047      9.45055      1.34747        -0.058256     -0.013579     -0.027989
      4.00179      1.33162      6.70823        -0.001408      0.039998      0.027934
      4.03280      9.42006      9.38948         0.020636     -0.018392     -0.033846
      6.71972      1.37541      9.32917        -0.015279      0.004948      0.006322
      4.07475      6.78830      1.28922        -0.027133      0.039783     -0.012725
      6.72791      9.40143      1.32028        -0.014899      0.034203      0.022866
      9.42393      1.37519      1.30743        -0.029452      0.000291      0.046416
      4.05741      1.33123      1.30290         0.052942      0.009310     -0.005056
      6.75026      1.33890      1.26913        -0.004719      0.034694      0.061127
      9.39590      4.05666      1.33258         0.014148     -0.031387      0.010984
      9.40460      1.37819      3.98723        -0.077127     -0.038366      0.081474
      1.37211      1.37373      1.34291        -0.010710      0.019761      0.003328
      4.08436      4.00456      1.44639         0.002100      0.015849      0.034031
      6.72292      6.71432      1.33634        -0.041069      0.044931     -0.012193
      9.41427      9.42193      1.31601        -0.016905     -0.024447      0.065677
      4.02775      1.63232      4.00918         0.033286      0.033798      0.011999
      6.56266      4.00343      3.96909         0.070669      0.006356      0.028114
      9.39619      6.73240      4.02336         0.042159      0.009846     -0.020298
      6.68340      1.37799      6.64941         0.034492      0.048446      0.039289
      9.40190      4.05744      6.68921        -0.051059     -0.017828      0.007536
      9.40560      1.38179      9.35507        -0.013390     -0.028259      0.021962
      1.30943      6.78715      1.31119         0.038163     -0.013727      0.038445
      4.03992      9.43538      1.34663         0.038196     -0.042252     -0.066219
      1.42608      4.00559      4.07999         0.079165      0.038420     -0.028455
      4.02790      6.76118      4.03343         0.011235      0.057170      0.030570
      6.70972      9.43992      4.00985         0.022828     -0.047780     -0.009366
      1.31021      1.35803      6.71548         0.033861     -0.022982      0.035266
      3.96941      4.00624      6.59187         0.059031      0.005187     -0.013917
      6.76040      6.79293      6.74662        -0.020061      0.017697      0.033274
      9.39859      9.42564      6.68758        -0.006067      0.028733     -0.003298
      4.04095      1.36989      9.37139         0.010171     -0.010282     -0.000502
      6.70702      4.05635      9.39497         0.014167     -0.050647     -0.071497
      9.40740      6.75201      9.38573        -0.037416     -0.042272      0.008823
      1.35408      9.42635      4.02010        -0.045003      0.002357      0.013980
      1.34187      6.73241      6.72318         0.012471     -0.026110     -0.037194
      4.04122      9.43080      6.70120        -0.018120     -0.005940      0.007615
      1.34976      4.06220      9.39979         0.004666     -0.031869     -0.087774
      4.03888      6.72929      9.40585         0.001897      0.005564     -0.048651
      6.72071      9.42295      9.37127        -0.006590     -0.000868     -0.023699
      1.34995      9.42752      9.39027         0.035877     -0.007129     -0.015403
 -----------------------------------------------------------------------------------
    total drift:                                0.076366     -0.423256      0.051918


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.22167140 eV

  energy  without entropy=    -1021.22167140  energy(sigma->0) =    -1021.22167140

 d Force = 0.7805930E-03[ 0.930E-04, 0.147E-02]  d Energy = 0.8165761E-03-0.360E-04
 d Force =-0.8741461E+00[-0.886E+00,-0.862E+00]  d Ewald  =-0.8741467E+00 0.574E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9730: real time      3.9746


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0271: real time      0.0635
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64515.81 KBytes
  max/ min on nodes  :       4804.44       3676.06

    ORTHCH:  cpu time      0.2133: real time      0.2133
     LOOP+:  cpu time    378.8115: real time    379.2210


--------------------------------------- Ionic step       40  -------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2683: real time      0.2683
    SETDIJ:  cpu time      3.7039: real time      3.7058
     EDDAV:  cpu time     25.8520: real time     25.8696
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.9046: real time     29.9241

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.1219223E+00  (-0.7775288E+00)
 number of electron     762.0000009 magnetization       0.0000001
 augmentation part      -16.2534112 magnetization       0.0017354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.86500384
  -exchange      EXHF   =      2069.62720159
  -V(xc)+E(xc)   XCENC  =      1528.31306502
  PAW double counting   =     61013.37585208   -60405.50719315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.92989010
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.09974814 eV

  energy without entropy =    -1021.09974814  energy(sigma->0) =    -1021.09974814
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2968
    SETDIJ:  cpu time      3.7035: real time      3.7053
     EDDAV:  cpu time     27.3708: real time     27.3879
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.4329: real time     31.4696

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.1268447E+00  (-0.5967732E-01)
 number of electron     762.0000012 magnetization       0.0000001
 augmentation part      -16.2519184 magnetization       0.0018666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.71778007
  -exchange      EXHF   =      2069.62278979
  -V(xc)+E(xc)   XCENC  =      1528.30425879
  PAW double counting   =     61014.29341345   -60406.41709762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19839742
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.22659281 eV

  energy without entropy =    -1021.22659281  energy(sigma->0) =    -1021.22659281
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2950
    SETDIJ:  cpu time      3.7094: real time      3.7107
     EDDAV:  cpu time     27.7362: real time     27.7555
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.8069: real time     31.8402

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.1022962E-01  (-0.5657159E-02)
 number of electron     762.0000013 magnetization       0.0000001
 augmentation part      -16.2488652 magnetization       0.0014689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.86261183
  -exchange      EXHF   =      2069.67022616
  -V(xc)+E(xc)   XCENC  =      1528.31238841
  PAW double counting   =     61013.77324793   -60405.89520079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12109259
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23682243 eV

  energy without entropy =    -1021.23682243  energy(sigma->0) =    -1021.23682243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2843: real time      0.2969
    SETDIJ:  cpu time      3.7100: real time      3.7119
     EDDAV:  cpu time     28.2393: real time     28.2588
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0007: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     32.3124: real time     32.3470

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.4497771E-03  (-0.1269938E-02)
 number of electron     762.0000014 magnetization       0.0000001
 augmentation part      -16.2494311 magnetization       0.0009447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.89512869
  -exchange      EXHF   =      2069.64062300
  -V(xc)+E(xc)   XCENC  =      1528.31188424
  PAW double counting   =     61013.06968902   -60405.19676489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.05289561
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23637265 eV

  energy without entropy =    -1021.23637265  energy(sigma->0) =    -1021.23637265
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2838: real time      0.2959
    SETDIJ:  cpu time      3.7089: real time      3.7105
     EDDAV:  cpu time     27.8152: real time     27.8331
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8879: real time     31.9195

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.2638275E-03  (-0.5191635E-03)
 number of electron     762.0000015 magnetization       0.0000001
 augmentation part      -16.2511839 magnetization       0.0006105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.89863837
  -exchange      EXHF   =      2069.63568010
  -V(xc)+E(xc)   XCENC  =      1528.31118583
  PAW double counting   =     61012.56366140   -60404.69268439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.04206132
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23663648 eV

  energy without entropy =    -1021.23663648  energy(sigma->0) =    -1021.23663648
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2946: real time      0.2952
    SETDIJ:  cpu time      3.7074: real time      3.7086
     EDDAV:  cpu time     28.1999: real time     28.2198
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2816: real time     32.3033

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.6111682E-04  (-0.1852446E-03)
 number of electron     762.0000015 magnetization       0.0000001
 augmentation part      -16.2513250 magnetization       0.0004935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.91393416
  -exchange      EXHF   =      2069.64408287
  -V(xc)+E(xc)   XCENC  =      1528.31281465
  PAW double counting   =     61012.14827280   -60404.27403928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.04011474
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23669760 eV

  energy without entropy =    -1021.23669760  energy(sigma->0) =    -1021.23669760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2778: real time      0.2950
    SETDIJ:  cpu time      3.7062: real time      3.7081
     EDDAV:  cpu time     28.1184: real time     28.1385
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1811: real time     32.2204

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) :-0.5473722E-04  (-0.7483590E-04)
 number of electron     762.0000016 magnetization       0.0000001
 augmentation part      -16.2514268 magnetization       0.0004913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.88917896
  -exchange      EXHF   =      2069.63547163
  -V(xc)+E(xc)   XCENC  =      1528.31168710
  PAW double counting   =     61011.95174407   -60404.07584638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.05685007
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23675233 eV

  energy without entropy =    -1021.23675233  energy(sigma->0) =    -1021.23675233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2828: real time      0.2961
    SETDIJ:  cpu time      3.7077: real time      3.7097
     EDDAV:  cpu time     28.2410: real time     28.2607
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3105: real time     32.3454

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.2058216E-04  (-0.2794279E-04)
 number of electron     762.0000016 magnetization       0.0000001
 augmentation part      -16.2512550 magnetization       0.0004677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.89121629
  -exchange      EXHF   =      2069.64104084
  -V(xc)+E(xc)   XCENC  =      1528.31238222
  PAW double counting   =     61011.81419828   -60403.93714570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.06225253
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23677291 eV

  energy without entropy =    -1021.23677291  energy(sigma->0) =    -1021.23677291
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2951
    SETDIJ:  cpu time      3.7078: real time      3.7089
     EDDAV:  cpu time     28.2098: real time     28.2295
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0936: real time      0.0936
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     32.2926: real time     32.3296

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.1047896E-04  (-0.1279926E-04)
 number of electron     762.0000016 magnetization       0.0000001
 augmentation part      -16.2514924 magnetization       0.0004320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.88065844
  -exchange      EXHF   =      2069.63735187
  -V(xc)+E(xc)   XCENC  =      1528.31174924
  PAW double counting   =     61011.72712707   -60403.84991454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.06865885
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23678339 eV

  energy without entropy =    -1021.23678339  energy(sigma->0) =    -1021.23678339
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2854: real time      0.3012
    SETDIJ:  cpu time      3.7095: real time      3.7112
     EDDAV:  cpu time     27.2330: real time     27.2518
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3066: real time     31.3430

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.4580066E-05  (-0.5423502E-05)
 number of electron     762.0000016 magnetization       0.0000001
 augmentation part      -16.2513869 magnetization       0.0003653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.88681898
  -exchange      EXHF   =      2069.64173529
  -V(xc)+E(xc)   XCENC  =      1528.31229205
  PAW double counting   =     61011.68309017   -60403.80528013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.06802664
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23678797 eV

  energy without entropy =    -1021.23678797  energy(sigma->0) =    -1021.23678797
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2952: real time      0.2953
    SETDIJ:  cpu time      3.7609: real time      3.7628
     EDDAV:  cpu time     26.8149: real time     26.8340
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0817: real time      0.0817
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.9547: real time     30.9759

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.2871041E-05  (-0.2782798E-05)
 number of electron     762.0000016 magnetization       0.0000001
 augmentation part      -16.2514454 magnetization       0.0002880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.88434995
  -exchange      EXHF   =      2069.63923421
  -V(xc)+E(xc)   XCENC  =      1528.31203787
  PAW double counting   =     61011.63973522   -60403.76168132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.06798713
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23679084 eV

  energy without entropy =    -1021.23679084  energy(sigma->0) =    -1021.23679084
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2950
    SETDIJ:  cpu time      3.7142: real time      3.7162
     EDDAV:  cpu time     26.5651: real time     26.5826
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6389: real time     30.6739

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1792653E-05  (-0.1546231E-05)
 number of electron     762.0000016 magnetization       0.0000001
 augmentation part      -16.2515624 magnetization       0.0002499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.88012150
  -exchange      EXHF   =      2069.63889024
  -V(xc)+E(xc)   XCENC  =      1528.31182717
  PAW double counting   =     61011.63399870   -60403.75572731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.07188019
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23679264 eV

  energy without entropy =    -1021.23679264  energy(sigma->0) =    -1021.23679264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2948: real time      0.2949
    SETDIJ:  cpu time      3.7310: real time      3.7330
     EDDAV:  cpu time     25.6251: real time     25.6432
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0905: real time      0.0905
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.7435: real time     29.7638

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1267296E-05  (-0.8616580E-06)
 number of electron     762.0000016 magnetization       0.0000001
 augmentation part      -16.2515360 magnetization       0.0002142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.87898766
  -exchange      EXHF   =      2069.63958310
  -V(xc)+E(xc)   XCENC  =      1528.31184491
  PAW double counting   =     61011.62094782   -60403.74221490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.07418745
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23679390 eV

  energy without entropy =    -1021.23679390  energy(sigma->0) =    -1021.23679390
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2975
    SETDIJ:  cpu time      3.7193: real time      3.7209
     EDDAV:  cpu time     25.2530: real time     25.2707
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.3330: real time     29.3682

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1087864E-05  (-0.6605933E-06)
 number of electron     762.0000016 magnetization       0.0000001
 augmentation part      -16.2515622 magnetization       0.0001910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.87853934
  -exchange      EXHF   =      2069.63954522
  -V(xc)+E(xc)   XCENC  =      1528.31185391
  PAW double counting   =     61011.60919315   -60403.73027825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.07478994
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23679499 eV

  energy without entropy =    -1021.23679499  energy(sigma->0) =    -1021.23679499
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2943
    SETDIJ:  cpu time      3.7103: real time      3.7121
     EDDAV:  cpu time     25.1982: real time     25.2154
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.2678: real time     29.3009

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1013876E-05  (-0.5772362E-06)
 number of electron     762.0000016 magnetization       0.0000001
 augmentation part      -16.2515481 magnetization       0.0001677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.87825802
  -exchange      EXHF   =      2069.63970129
  -V(xc)+E(xc)   XCENC  =      1528.31189165
  PAW double counting   =     61011.60315074   -60403.72407926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.07542268
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23679601 eV

  energy without entropy =    -1021.23679601  energy(sigma->0) =    -1021.23679601
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2835: real time      0.2965
    SETDIJ:  cpu time      3.7106: real time      3.7124
     EDDAV:  cpu time     25.1760: real time     25.1936
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.1711: real time     29.2036

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.9514329E-06  (-0.5273668E-06)
 number of electron     762.0000016 magnetization       0.0000001
 augmentation part      -16.2515481 magnetization       0.0001677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.22673773
  -Hartree energ DENC   =    -10760.87792964
  -exchange      EXHF   =      2069.63959337
  -V(xc)+E(xc)   XCENC  =      1528.31188300
  PAW double counting   =     61011.59761777   -60403.71848941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.07569231
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23679696 eV

  energy without entropy =    -1021.23679696  energy(sigma->0) =    -1021.23679696
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6657       2 -73.6617       3 -73.6717       4 -73.6956       5 -73.7363
       6 -73.6393       7 -73.6502       8 -73.7045       9 -73.5118      10 -73.6370
      11 -73.6935      12 -73.7363      13 -73.6834      14 -73.6104      15 -73.6078
      16 -73.7300      17 -69.8452      18 -73.6485      19 -73.6686      20 -73.5622
      21 -69.8290      22 -73.6015      23 -73.6715      24 -73.7325      25 -73.6199
      26 -73.6136      27 -73.6382      28 -73.6498      29 -73.6689      30 -73.6427
      31 -73.5996      32 -73.6436      33 -61.2848      34 -61.1340      35 -61.3089
      36 -61.1424      37 -61.3829      38 -61.3254      39 -61.1637      40 -61.2193
      41 -61.2603      42 -61.3857      43 -61.2121      44 -61.1815      45 -61.2987
      46 -61.3154      47 -61.1386      48 -61.2131      49 -61.2578      50 -61.2853
      51 -61.2193      52 -61.2224      53 -61.2700      54 -61.2945      55 -61.2203
      56 -61.2319      57 -61.3214      58 -61.3788      59 -61.2579      60 -61.1371
      61 -61.2595      62 -61.2683      63 -61.3164      64 -61.4830      65 -61.2164
      66 -61.2469      67 -61.3243      68 -61.1503      69 -61.2195      70 -61.3117
      71 -61.2524      72 -61.1282      73 -61.1807      74 -61.3344      75 -61.2223
      76 -61.3276      77 -61.2940      78 -61.2160      79 -61.1611      80 -60.9988
      81 -61.2072      82 -61.4934      83 -61.1405      84 -61.2867      85 -61.2963
      86 -61.2554      87 -61.2076      88 -61.2808      89 -61.2180      90 -61.2095
      91 -61.2097      92 -61.2275      93 -61.1767      94 -61.2907      95 -61.3135



 E-fermi :   7.9205     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.9640618525

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5294      1.00000
      2     -30.3866      1.00000
      3     -30.3844      1.00000
      4     -30.3785      1.00000
      5     -30.3752      1.00000
      6     -30.3686      1.00000
      7     -30.3429      1.00000
      8     -30.3198      1.00000
      9     -30.3139      1.00000
     10     -30.3110      1.00000
     11     -30.3082      1.00000
     12     -30.3014      1.00000
     13     -30.2998      1.00000
     14     -30.2831      1.00000
     15     -30.2793      1.00000
     16     -30.2747      1.00000
     17     -30.2703      1.00000
     18     -30.2635      1.00000
     19     -30.2625      1.00000
     20     -30.2558      1.00000
     21     -30.2530      1.00000
     22     -30.2235      1.00000
     23     -30.2197      1.00000
     24     -30.2187      1.00000
     25     -30.2043      1.00000
     26     -30.1925      1.00000
     27     -30.1871      1.00000
     28     -30.1841      1.00000
     29     -30.1784      1.00000
     30     -30.1682      1.00000
     31     -28.3429      1.00000
     32     -27.9398      1.00000
     33     -16.1056      1.00000
     34     -16.0437      1.00000
     35     -16.0411      1.00000
     36     -15.7727      1.00000
     37     -15.6939      1.00000
     38     -15.6849      1.00000
     39     -15.6824      1.00000
     40     -15.4164      1.00000
     41     -15.3134      1.00000
     42     -15.3037      1.00000
     43     -15.2809      1.00000
     44     -15.2785      1.00000
     45     -15.2559      1.00000
     46     -15.2404      1.00000
     47     -15.2349      1.00000
     48     -15.2155      1.00000
     49     -15.1832      1.00000
     50     -15.1717      1.00000
     51     -15.1676      1.00000
     52     -15.1654      1.00000
     53     -15.1600      1.00000
     54     -15.1525      1.00000
     55     -15.1456      1.00000
     56     -15.1433      1.00000
     57     -15.1361      1.00000
     58     -15.1312      1.00000
     59     -15.1195      1.00000
     60     -15.1059      1.00000
     61     -15.1010      1.00000
     62     -15.0982      1.00000
     63     -15.0754      1.00000
     64     -15.0197      1.00000
     65     -15.0058      1.00000
     66     -14.9153      1.00000
     67     -14.8930      1.00000
     68     -14.8644      1.00000
     69     -14.5839      1.00000
     70     -14.4415      1.00000
     71     -14.4388      1.00000
     72     -14.4289      1.00000
     73     -14.3785      1.00000
     74     -14.3454      1.00000
     75     -14.3418      1.00000
     76     -14.3202      1.00000
     77     -14.2675      1.00000
     78     -14.2613      1.00000
     79     -14.2506      1.00000
     80     -14.2242      1.00000
     81     -13.8443      1.00000
     82     -13.2817      1.00000
     83     -13.1810      1.00000
     84     -13.1723      1.00000
     85     -13.1579      1.00000
     86     -13.1529      1.00000
     87     -13.1164      1.00000
     88     -13.1158      1.00000
     89     -12.9949      1.00000
     90     -12.7749      1.00000
     91     -12.7701      1.00000
     92     -12.7643      1.00000
     93     -12.7400      1.00000
     94     -12.7380      1.00000
     95     -12.3422      1.00000
     96     -12.0686      1.00000
     97     -12.0633      1.00000
     98     -12.0403      1.00000
     99     -12.0400      1.00000
    100     -12.0376      1.00000
    101     -12.0343      1.00000
    102     -12.0017      1.00000
    103     -11.9777      1.00000
    104     -11.9653      1.00000
    105     -11.9471      1.00000
    106     -11.8965      1.00000
    107     -11.8746      1.00000
    108     -11.7054      1.00000
    109     -11.6995      1.00000
    110     -11.6949      1.00000
    111     -11.6866      1.00000
    112     -11.6775      1.00000
    113     -11.6707      1.00000
    114     -11.6614      1.00000
    115     -11.6588      1.00000
    116     -11.6568      1.00000
    117     -11.6473      1.00000
    118     -11.6366      1.00000
    119     -11.6257      1.00000
    120     -11.6245      1.00000
    121     -11.6166      1.00000
    122     -11.6145      1.00000
    123     -11.6068      1.00000
    124     -11.6040      1.00000
    125     -11.6006      1.00000
    126     -11.5941      1.00000
    127     -11.5926      1.00000
    128     -11.5908      1.00000
    129     -11.5880      1.00000
    130     -11.5870      1.00000
    131     -11.5800      1.00000
    132     -11.5674      1.00000
    133     -11.5624      1.00000
    134     -11.3983      1.00000
    135     -11.3853      1.00000
    136     -11.3455      1.00000
    137     -11.3286      1.00000
    138     -11.0435      1.00000
    139     -10.9942      1.00000
    140     -10.9285      1.00000
    141     -10.9257      1.00000
    142     -10.6867      1.00000
    143     -10.3841      1.00000
    144     -10.0837      1.00000
    145     -10.0773      1.00000
    146     -10.0544      1.00000
    147     -10.0297      1.00000
    148     -10.0154      1.00000
    149      -9.9804      1.00000
    150      -9.9567      1.00000
    151      -9.9337      1.00000
    152      -9.9330      1.00000
    153      -9.9103      1.00000
    154      -9.8465      1.00000
    155      -9.6503      1.00000
    156      -9.6045      1.00000
    157      -9.5699      1.00000
    158      -9.5618      1.00000
    159      -9.5554      1.00000
    160      -9.5183      1.00000
    161      -9.5085      1.00000
    162      -9.5014      1.00000
    163      -9.4907      1.00000
    164      -9.4564      1.00000
    165      -9.4327      1.00000
    166      -9.4235      1.00000
    167      -9.4119      1.00000
    168      -9.3699      1.00000
    169      -9.3691      1.00000
    170      -9.3531      1.00000
    171      -9.2909      1.00000
    172      -9.2876      1.00000
    173      -9.2788      1.00000
    174      -9.2451      1.00000
    175      -9.2424      1.00000
    176      -9.2306      1.00000
    177      -9.2076      1.00000
    178      -9.1672      1.00000
    179      -9.0216      1.00000
    180      -9.0179      1.00000
    181      -9.0075      1.00000
    182      -8.8792      1.00000
    183      -8.8685      1.00000
    184      -8.7921      1.00000
    185      -8.6079      1.00000
    186      -8.4330      1.00000
    187      -8.4167      1.00000
    188      -8.4137      1.00000
    189      -7.7811      1.00000
    190      -7.6783      1.00000
    191      -7.6687      1.00000
    192       0.2621      1.00000
    193       0.2627      1.00000
    194       0.2659      1.00000
    195       0.2685      1.00000
    196       0.2754      1.00000
    197       0.2852      1.00000
    198       1.1755      1.00000
    199       1.1883      1.00000
    200       1.1921      1.00000
    201       1.2026      1.00000
    202       1.2205      1.00000
    203       1.2486      1.00000
    204       1.2502      1.00000
    205       1.2540      1.00000
    206       1.2589      1.00000
    207       1.2607      1.00000
    208       1.2879      1.00000
    209       1.3230      1.00000
    210       1.3260      1.00000
    211       1.3303      1.00000
    212       1.3428      1.00000
    213       1.3448      1.00000
    214       1.3523      1.00000
    215       1.3568      1.00000
    216       1.3719      1.00000
    217       1.3768      1.00000
    218       1.3889      1.00000
    219       1.4026      1.00000
    220       1.4233      1.00000
    221       1.4592      1.00000
    222       1.4612      1.00000
    223       1.4659      1.00000
    224       1.5885      1.00000
    225       1.5917      1.00000
    226       1.6014      1.00000
    227       1.6297      1.00000
    228       1.6313      1.00000
    229       1.6351      1.00000
    230       1.6396      1.00000
    231       1.6514      1.00000
    232       1.6769      1.00000
    233       1.6792      1.00000
    234       1.6836      1.00000
    235       1.6865      1.00000
    236       1.6952      1.00000
    237       1.6966      1.00000
    238       1.7167      1.00000
    239       1.7181      1.00000
    240       1.7253      1.00000
    241       1.7304      1.00000
    242       1.7430      1.00000
    243       1.7463      1.00000
    244       1.7929      1.00000
    245       1.8170      1.00000
    246       1.8230      1.00000
    247       1.8601      1.00000
    248       1.8762      1.00000
    249       1.8994      1.00000
    250       1.9165      1.00000
    251       1.9789      1.00000
    252       1.9890      1.00000
    253       2.0094      1.00000
    254       2.0133      1.00000
    255       2.0343      1.00000
    256       2.0414      1.00000
    257       2.0970      1.00000
    258       2.1086      1.00000
    259       2.1285      1.00000
    260       2.1523      1.00000
    261       2.1874      1.00000
    262       2.1972      1.00000
    263       2.2450      1.00000
    264       2.2532      1.00000
    265       2.2548      1.00000
    266       2.4921      1.00000
    267       2.5017      1.00000
    268       2.5077      1.00000
    269       2.5115      1.00000
    270       2.5154      1.00000
    271       2.5225      1.00000
    272       2.5398      1.00000
    273       2.5509      1.00000
    274       2.5673      1.00000
    275       2.6723      1.00000
    276       2.6887      1.00000
    277       2.6942      1.00000
    278       2.8866      1.00000
    279       2.9654      1.00000
    280       2.9762      1.00000
    281       2.9813      1.00000
    282       3.0044      1.00000
    283       3.0183      1.00000
    284       3.0367      1.00000
    285       3.0433      1.00000
    286       3.0728      1.00000
    287       3.0889      1.00000
    288       3.1169      1.00000
    289       3.1302      1.00000
    290       3.1351      1.00000
    291       3.1611      1.00000
    292       3.1836      1.00000
    293       3.1983      1.00000
    294       3.2011      1.00000
    295       3.2228      1.00000
    296       3.2329      1.00000
    297       3.2429      1.00000
    298       3.2736      1.00000
    299       3.2792      1.00000
    300       3.2819      1.00000
    301       3.2987      1.00000
    302       3.3094      1.00000
    303       3.3129      1.00000
    304       3.3260      1.00000
    305       3.3290      1.00000
    306       3.3358      1.00000
    307       3.3390      1.00000
    308       3.3605      1.00000
    309       3.3643      1.00000
    310       3.3742      1.00000
    311       3.3818      1.00000
    312       3.3926      1.00000
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    314       3.4514      1.00000
    315       3.4581      1.00000
    316       3.4624      1.00000
    317       3.4767      1.00000
    318       3.5236      1.00000
    319       3.5270      1.00000
    320       3.5331      1.00000
    321       3.5529      1.00000
    322       3.5828      1.00000
    323       3.6069      1.00000
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    327       3.6727      1.00000
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    330       3.7319      1.00000
    331       3.7474      1.00000
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    333       3.8010      1.00000
    334       3.8029      1.00000
    335       3.8411      1.00000
    336       3.8493      1.00000
    337       3.8512      1.00000
    338       3.8693      1.00000
    339       3.8797      1.00000
    340       3.8847      1.00000
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    342       3.9042      1.00000
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    360       4.4049      1.00000
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    464       8.9884      0.00000
 Fermi energy:         7.9205274319

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5293      1.00000
      2     -30.3864      1.00000
      3     -30.3843      1.00000
      4     -30.3784      1.00000
      5     -30.3751      1.00000
      6     -30.3684      1.00000
      7     -30.3429      1.00000
      8     -30.3196      1.00000
      9     -30.3139      1.00000
     10     -30.3111      1.00000
     11     -30.3080      1.00000
     12     -30.3011      1.00000
     13     -30.2997      1.00000
     14     -30.2830      1.00000
     15     -30.2791      1.00000
     16     -30.2748      1.00000
     17     -30.2689      1.00000
     18     -30.2649      1.00000
     19     -30.2622      1.00000
     20     -30.2555      1.00000
     21     -30.2524      1.00000
     22     -30.2234      1.00000
     23     -30.2196      1.00000
     24     -30.2183      1.00000
     25     -30.2041      1.00000
     26     -30.1920      1.00000
     27     -30.1873      1.00000
     28     -30.1841      1.00000
     29     -30.1783      1.00000
     30     -30.1671      1.00000
     31     -28.3703      1.00000
     32     -27.9164      1.00000
     33     -16.1056      1.00000
     34     -16.0437      1.00000
     35     -16.0411      1.00000
     36     -15.7727      1.00000
     37     -15.6940      1.00000
     38     -15.6849      1.00000
     39     -15.6823      1.00000
     40     -15.4164      1.00000
     41     -15.3136      1.00000
     42     -15.3036      1.00000
     43     -15.2807      1.00000
     44     -15.2786      1.00000
     45     -15.2558      1.00000
     46     -15.2406      1.00000
     47     -15.2349      1.00000
     48     -15.2154      1.00000
     49     -15.1832      1.00000
     50     -15.1716      1.00000
     51     -15.1678      1.00000
     52     -15.1657      1.00000
     53     -15.1601      1.00000
     54     -15.1525      1.00000
     55     -15.1453      1.00000
     56     -15.1433      1.00000
     57     -15.1361      1.00000
     58     -15.1309      1.00000
     59     -15.1195      1.00000
     60     -15.1060      1.00000
     61     -15.1007      1.00000
     62     -15.0982      1.00000
     63     -15.0759      1.00000
     64     -15.0195      1.00000
     65     -15.0059      1.00000
     66     -14.9182      1.00000
     67     -14.8901      1.00000
     68     -14.8645      1.00000
     69     -14.5839      1.00000
     70     -14.4415      1.00000
     71     -14.4388      1.00000
     72     -14.4290      1.00000
     73     -14.3785      1.00000
     74     -14.3455      1.00000
     75     -14.3420      1.00000
     76     -14.3198      1.00000
     77     -14.2694      1.00000
     78     -14.2624      1.00000
     79     -14.2483      1.00000
     80     -14.2235      1.00000
     81     -13.8442      1.00000
     82     -13.2818      1.00000
     83     -13.1811      1.00000
     84     -13.1723      1.00000
     85     -13.1580      1.00000
     86     -13.1529      1.00000
     87     -13.1166      1.00000
     88     -13.1160      1.00000
     89     -12.9950      1.00000
     90     -12.7753      1.00000
     91     -12.7701      1.00000
     92     -12.7644      1.00000
     93     -12.7401      1.00000
     94     -12.7379      1.00000
     95     -12.3423      1.00000
     96     -12.0685      1.00000
     97     -12.0632      1.00000
     98     -12.0413      1.00000
     99     -12.0403      1.00000
    100     -12.0364      1.00000
    101     -12.0339      1.00000
    102     -12.0016      1.00000
    103     -11.9776      1.00000
    104     -11.9656      1.00000
    105     -11.9470      1.00000
    106     -11.8957      1.00000
    107     -11.8747      1.00000
    108     -11.7053      1.00000
    109     -11.6993      1.00000
    110     -11.6948      1.00000
    111     -11.6864      1.00000
    112     -11.6772      1.00000
    113     -11.6705      1.00000
    114     -11.6609      1.00000
    115     -11.6590      1.00000
    116     -11.6570      1.00000
    117     -11.6471      1.00000
    118     -11.6364      1.00000
    119     -11.6256      1.00000
    120     -11.6244      1.00000
    121     -11.6165      1.00000
    122     -11.6145      1.00000
    123     -11.6070      1.00000
    124     -11.6041      1.00000
    125     -11.6003      1.00000
    126     -11.5937      1.00000
    127     -11.5925      1.00000
    128     -11.5907      1.00000
    129     -11.5879      1.00000
    130     -11.5870      1.00000
    131     -11.5799      1.00000
    132     -11.5667      1.00000
    133     -11.5623      1.00000
    134     -11.3981      1.00000
    135     -11.3854      1.00000
    136     -11.3473      1.00000
    137     -11.3259      1.00000
    138     -11.0429      1.00000
    139     -10.9968      1.00000
    140     -10.9338      1.00000
    141     -10.9236      1.00000
    142     -10.6895      1.00000
    143     -10.3870      1.00000
    144     -10.0837      1.00000
    145     -10.0772      1.00000
    146     -10.0544      1.00000
    147     -10.0296      1.00000
    148     -10.0151      1.00000
    149      -9.9806      1.00000
    150      -9.9565      1.00000
    151      -9.9376      1.00000
    152      -9.9348      1.00000
    153      -9.9058      1.00000
    154      -9.8466      1.00000
    155      -9.6532      1.00000
    156      -9.6049      1.00000
    157      -9.5699      1.00000
    158      -9.5613      1.00000
    159      -9.5556      1.00000
    160      -9.5184      1.00000
    161      -9.5079      1.00000
    162      -9.5012      1.00000
    163      -9.4910      1.00000
    164      -9.4542      1.00000
    165      -9.4354      1.00000
    166      -9.4257      1.00000
    167      -9.4127      1.00000
    168      -9.3701      1.00000
    169      -9.3684      1.00000
    170      -9.3530      1.00000
    171      -9.2911      1.00000
    172      -9.2882      1.00000
    173      -9.2787      1.00000
    174      -9.2456      1.00000
    175      -9.2431      1.00000
    176      -9.2301      1.00000
    177      -9.2072      1.00000
    178      -9.1673      1.00000
    179      -9.0291      1.00000
    180      -9.0233      1.00000
    181      -9.0186      1.00000
    182      -8.8734      1.00000
    183      -8.8605      1.00000
    184      -8.7870      1.00000
    185      -8.6092      1.00000
    186      -8.4299      1.00000
    187      -8.4132      1.00000
    188      -8.4072      1.00000
    189      -7.7795      1.00000
    190      -7.6775      1.00000
    191      -7.6680      1.00000
    192       0.2620      1.00000
    193       0.2627      1.00000
    194       0.2659      1.00000
    195       0.2686      1.00000
    196       0.2753      1.00000
    197       0.2851      1.00000
    198       1.1755      1.00000
    199       1.1885      1.00000
    200       1.1919      1.00000
    201       1.2028      1.00000
    202       1.2203      1.00000
    203       1.2484      1.00000
    204       1.2501      1.00000
    205       1.2539      1.00000
    206       1.2589      1.00000
    207       1.2607      1.00000
    208       1.2879      1.00000
    209       1.3229      1.00000
    210       1.3259      1.00000
    211       1.3301      1.00000
    212       1.3427      1.00000
    213       1.3445      1.00000
    214       1.3523      1.00000
    215       1.3570      1.00000
    216       1.3718      1.00000
    217       1.3768      1.00000
    218       1.3889      1.00000
    219       1.4025      1.00000
    220       1.4230      1.00000
    221       1.4592      1.00000
    222       1.4617      1.00000
    223       1.4654      1.00000
    224       1.5884      1.00000
    225       1.5916      1.00000
    226       1.6014      1.00000
    227       1.6297      1.00000
    228       1.6301      1.00000
    229       1.6353      1.00000
    230       1.6403      1.00000
    231       1.6513      1.00000
    232       1.6769      1.00000
    233       1.6792      1.00000
    234       1.6836      1.00000
    235       1.6867      1.00000
    236       1.6953      1.00000
    237       1.6963      1.00000
    238       1.7166      1.00000
    239       1.7179      1.00000
    240       1.7253      1.00000
    241       1.7304      1.00000
    242       1.7431      1.00000
    243       1.7461      1.00000
    244       1.7929      1.00000
    245       1.8169      1.00000
    246       1.8227      1.00000
    247       1.8608      1.00000
    248       1.8757      1.00000
    249       1.8992      1.00000
    250       1.9164      1.00000
    251       1.9789      1.00000
    252       1.9888      1.00000
    253       2.0094      1.00000
    254       2.0133      1.00000
    255       2.0343      1.00000
    256       2.0412      1.00000
    257       2.0960      1.00000
    258       2.1081      1.00000
    259       2.1284      1.00000
    260       2.1530      1.00000
    261       2.1877      1.00000
    262       2.1974      1.00000
    263       2.2448      1.00000
    264       2.2531      1.00000
    265       2.2552      1.00000
    266       2.4920      1.00000
    267       2.5016      1.00000
    268       2.5074      1.00000
    269       2.5114      1.00000
    270       2.5157      1.00000
    271       2.5225      1.00000
    272       2.5398      1.00000
    273       2.5509      1.00000
    274       2.5672      1.00000
    275       2.6722      1.00000
    276       2.6883      1.00000
    277       2.6947      1.00000
    278       2.8867      1.00000
    279       2.9653      1.00000
    280       2.9761      1.00000
    281       2.9812      1.00000
    282       3.0044      1.00000
    283       3.0182      1.00000
    284       3.0365      1.00000
    285       3.0432      1.00000
    286       3.0727      1.00000
    287       3.0889      1.00000
    288       3.1151      1.00000
    289       3.1318      1.00000
    290       3.1352      1.00000
    291       3.1611      1.00000
    292       3.1831      1.00000
    293       3.1987      1.00000
    294       3.2009      1.00000
    295       3.2222      1.00000
    296       3.2352      1.00000
    297       3.2405      1.00000
    298       3.2737      1.00000
    299       3.2796      1.00000
    300       3.2822      1.00000
    301       3.2990      1.00000
    302       3.3097      1.00000
    303       3.3126      1.00000
    304       3.3253      1.00000
    305       3.3287      1.00000
    306       3.3352      1.00000
    307       3.3390      1.00000
    308       3.3596      1.00000
    309       3.3649      1.00000
    310       3.3740      1.00000
    311       3.3823      1.00000
    312       3.3926      1.00000
    313       3.4468      1.00000
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    315       3.4590      1.00000
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    324       3.6136      1.00000
    325       3.6279      1.00000
    326       3.6310      1.00000
    327       3.6719      1.00000
    328       3.7166      1.00000
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    446       8.8869      0.00000
    447       8.8891      0.00000
    448       8.8899      0.00000
    449       8.8971      0.00000
    450       8.9053      0.00000
    451       8.9063      0.00000
    452       8.9324      0.00000
    453       8.9397      0.00000
    454       8.9525      0.00000
    455       8.9563      0.00000
    456       8.9626      0.00000
    457       8.9637      0.00000
    458       8.9676      0.00000
    459       8.9709      0.00000
    460       8.9771      0.00000
    461       8.9772      0.00000
    462       8.9820      0.00000
    463       8.9837      0.00000
    464       8.9890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.756 -16.333   0.004   0.001   0.010  -0.003  -0.001  -0.007
-16.333   8.078  -0.002  -0.001  -0.005   0.001   0.000   0.004
  0.004  -0.002  10.594   0.003  -0.001  -5.314  -0.002   0.002
  0.001  -0.001   0.003  10.595  -0.001  -0.002  -5.315   0.001
  0.010  -0.005  -0.001  -0.001  10.594   0.002   0.001  -5.315
 -0.003   0.001  -5.314  -0.002   0.002  14.042   0.002  -0.002
 -0.001   0.000  -0.002  -5.315   0.001   0.002  14.042  -0.001
 -0.007   0.004   0.002   0.001  -5.315  -0.002  -0.001  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.001  -0.000  -0.001
  0.002  -0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.000  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000  -0.000  -0.001  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.001
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.001  -0.000  -0.000  -0.006  -0.001   0.000   0.003   0.000
  0.000  -0.000   0.002  -0.000  -0.005  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000
 -0.001   0.000   0.001   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000
 -0.001   0.000   0.001   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.757 -16.333   0.004   0.001   0.010  -0.003  -0.001  -0.007
-16.333   8.078  -0.002  -0.001  -0.005   0.001   0.000   0.004
  0.004  -0.002  10.594   0.003  -0.001  -5.314  -0.002   0.002
  0.001  -0.001   0.003  10.595  -0.001  -0.002  -5.315   0.001
  0.010  -0.005  -0.001  -0.001  10.594   0.002   0.001  -5.315
 -0.003   0.001  -5.314  -0.002   0.002  14.042   0.002  -0.002
 -0.001   0.000  -0.002  -5.315   0.001   0.002  14.042  -0.001
 -0.007   0.004   0.002   0.001  -5.315  -0.002  -0.001  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.001  -0.000  -0.001
  0.002  -0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.000  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000  -0.000  -0.001  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.001
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.001  -0.000  -0.000  -0.006  -0.001   0.000   0.003   0.000
  0.000  -0.000   0.002  -0.000  -0.005  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000
 -0.001   0.000   0.001   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000
 -0.001   0.000   0.001   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.309   0.947   0.003  -0.000   0.009  -0.001  -0.000  -0.003  -0.009   0.027   0.001  -0.004   0.001  -0.001   0.006   0.000
  0.000   0.003   2.060   0.001  -0.000  -0.082  -0.001   0.000   0.005   0.002   0.001  -0.001   0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   2.060   0.000  -0.001  -0.083   0.000  -0.001   0.003  -0.002   0.006  -0.001  -0.000   0.000  -0.000
  0.001   0.009  -0.000   0.000   2.060   0.000   0.000  -0.083   0.002  -0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.002  -0.001  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.001  -0.083   0.000   0.001   0.018  -0.000   0.000  -0.001   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.009   0.005  -0.001   0.002  -0.002   0.000  -0.001   0.771  -0.001   0.000   0.030   0.002   0.151   0.000   0.000
  0.000   0.027   0.002   0.003  -0.001  -0.001  -0.001   0.001  -0.001   0.768  -0.003  -0.008  -0.001   0.000   0.151  -0.001
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.003   0.266  -0.008  -0.001   0.000  -0.001   0.048
  0.000  -0.004  -0.001   0.006  -0.000   0.000  -0.003  -0.000   0.030  -0.008  -0.008   0.772   0.001   0.007  -0.001  -0.002
 -0.001   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.002  -0.001  -0.001   0.001   0.267   0.001  -0.000  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.151   0.000   0.000   0.007   0.001   0.031   0.000   0.000
  0.000   0.006   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.151  -0.001  -0.001  -0.000   0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.048  -0.002  -0.000   0.000  -0.000   0.009
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.007  -0.001  -0.002   0.151   0.000   0.002  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.000
  0.000   0.031   0.254   0.012  -0.004  -0.163  -0.011   0.001   0.033   0.005  -0.004  -0.021   0.014   0.006   0.001  -0.001
  0.000  -0.019   0.000  -0.005   0.022  -0.001   0.005  -0.027   0.027   0.089   0.008   0.050  -0.015   0.005   0.018   0.002
 -0.002   0.021   0.190  -0.004   0.001  -0.126  -0.006   0.001   0.028  -0.017   0.017  -0.000   0.002   0.005  -0.004   0.003
  0.001  -0.024  -0.012  -0.314  -0.004   0.016   0.204   0.004   0.016  -0.009   0.010  -0.039   0.007   0.003  -0.001   0.002
 -0.001   0.040   0.001  -0.017   0.189   0.001   0.007  -0.126   0.017   0.000   0.029  -0.018   0.003   0.004   0.000   0.005
  0.003  -0.008   0.006   0.008  -0.004   0.001  -0.001  -0.001  -0.013   0.020   0.002   0.006   0.009  -0.003   0.004   0.000
 -0.000  -0.039   0.010  -0.001  -0.240  -0.005  -0.000   0.161   0.002  -0.001   0.005  -0.013   0.019   0.001  -0.000   0.001
 -0.000  -0.035  -0.321  -0.015   0.006   0.186   0.012  -0.001  -0.038  -0.007   0.004   0.022  -0.016  -0.007  -0.001   0.001
 -0.000   0.020   0.001   0.009  -0.030   0.001  -0.006   0.030  -0.030  -0.099  -0.009  -0.055   0.016  -0.006  -0.020  -0.002
  0.003  -0.024  -0.241   0.004  -0.001   0.143   0.007  -0.002  -0.032   0.018  -0.020   0.001  -0.003  -0.006   0.004  -0.003
 -0.002   0.027   0.016   0.397   0.004  -0.017  -0.233  -0.004  -0.017   0.011  -0.012   0.045  -0.008  -0.004   0.001  -0.002
  0.001  -0.045  -0.000   0.021  -0.240  -0.002  -0.008   0.144  -0.019  -0.000  -0.032   0.019  -0.004  -0.004  -0.000  -0.006
 -0.003   0.008  -0.007  -0.009   0.004  -0.001   0.002   0.001   0.014  -0.022  -0.003  -0.006  -0.010   0.003  -0.004  -0.000
  0.000   0.045  -0.013   0.000   0.306   0.006   0.000  -0.183  -0.002   0.001  -0.006   0.015  -0.021  -0.001   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.951   0.785   9.615
    2        2.032   5.847   0.951   0.785   9.616
    3        2.032   5.847   0.950   0.784   9.613
    4        2.031   5.846   0.940   0.779   9.596
    5        2.030   5.844   0.930   0.774   9.578
    6        2.031   5.845   0.939   0.779   9.594
    7        2.031   5.846   0.943   0.781   9.601
    8        2.031   5.844   0.940   0.780   9.594
    9        2.042   5.840   1.024   0.813   9.719
   10        2.031   5.845   0.940   0.780   9.595
   11        2.031   5.844   0.940   0.781   9.596
   12        2.030   5.844   0.929   0.773   9.576
   13        2.031   5.846   0.941   0.779   9.597
   14        2.032   5.847   0.948   0.785   9.612
   15        2.032   5.847   0.947   0.785   9.611
   16        2.030   5.844   0.931   0.775   9.579
   17        2.072   5.813   0.731   1.178   9.795
   18        2.030   5.845   0.934   0.776   9.585
   19        2.032   5.847   0.950   0.784   9.614
   20        2.041   5.838   1.020   0.811   9.710
   21        2.072   5.815   0.740   1.175   9.803
   22        2.032   5.847   0.946   0.786   9.610
   23        2.032   5.847   0.950   0.784   9.614
   24        2.030   5.844   0.929   0.774   9.577
   25        2.032   5.846   0.945   0.784   9.607
   26        2.032   5.846   0.946   0.785   9.609
   27        2.031   5.845   0.939   0.780   9.595
   28        2.030   5.845   0.934   0.776   9.584
   29        2.032   5.847   0.951   0.785   9.616
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.846   0.946   0.786   9.610
   32        2.032   5.846   0.943   0.781   9.602
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.514   0.000   0.000   5.092
   35        1.578   3.511   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.092
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.087
   39        1.577   3.512   0.000   0.000   5.089
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.506   0.000   0.000   5.083
   44        1.578   3.513   0.000   0.000   5.091
   45        1.577   3.503   0.000   0.000   5.079
   46        1.578   3.508   0.000   0.000   5.086
   47        1.578   3.514   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.505   0.000   0.000   5.081
   50        1.576   3.502   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.505   0.000   0.000   5.081
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.083
   57        1.578   3.508   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.505   0.000   0.000   5.081
   60        1.578   3.515   0.000   0.000   5.092
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.505   0.000   0.000   5.081
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.082
   66        1.576   3.503   0.000   0.000   5.079
   67        1.577   3.508   0.000   0.000   5.085
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.508   0.000   0.000   5.085
   70        1.578   3.508   0.000   0.000   5.086
   71        1.574   3.484   0.000   0.000   5.057
   72        1.574   3.495   0.000   0.000   5.069
   73        1.577   3.506   0.000   0.000   5.083
   74        1.578   3.509   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.082
   76        1.577   3.508   0.000   0.000   5.085
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.081
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.496   0.000   0.000   5.070
   84        1.578   3.521   0.000   0.000   5.099
   85        1.578   3.508   0.000   0.000   5.085
   86        1.577   3.504   0.000   0.000   5.080
   87        1.577   3.504   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.508   0.000   0.000   5.084
   91        1.577   3.505   0.000   0.000   5.082
   92        1.577   3.505   0.000   0.000   5.082
   93        1.577   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.578   3.509   0.000   0.000   5.086
--------------------------------------------------
tot        164.445 407.951  29.886  25.842 628.124



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.001  -0.001
    9       -0.000  -0.000  -0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.001   0.001
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.001   0.001
   14        0.000   0.000  -0.001  -0.009  -0.010
   15        0.000   0.000  -0.001  -0.009  -0.010
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.019  -0.887  -0.896
   18        0.000  -0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000   0.001   0.001
   21       -0.004  -0.007   0.018   0.880   0.888
   22       -0.000  -0.000   0.001   0.011   0.012
   23       -0.000   0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.003   0.003
   25       -0.000  -0.000   0.001   0.011   0.011
   26        0.000   0.000  -0.001  -0.010  -0.011
   27       -0.000   0.000  -0.000  -0.000  -0.000
   28       -0.000  -0.000   0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.012   0.012
   32        0.000  -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.004
   35       -0.000  -0.000   0.000   0.000  -0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37       -0.000  -0.000   0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.003
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.004
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000   0.000  -0.000
   72       -0.000  -0.004   0.000   0.000  -0.004
   73       -0.000  -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000   0.000  -0.000
   83       -0.000  -0.004   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.011
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.003  -0.000   0.002  -0.001

    CHARGE:  cpu time      0.0757: real time      0.0757
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     55.7932: real time     55.8267
    FORNL :  cpu time      0.6455: real time      0.6461
    STRESS:  cpu time      1.9509: real time      1.9524
    FORCOR:  cpu time      0.2720: real time      0.2720
    FORHAR:  cpu time      0.0241: real time      0.0241
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.25862-18361.89536-18354.47348     5.23749    16.19483   -13.78578
  Hartree  3587.77376  3585.44323  3587.65875     2.09995     7.09012     3.13158
  E(xc)   -2770.21236 -2770.22017 -2770.21381     0.01196     0.03806    -0.13663
  Local   -1467.05366 -1456.49526 -1466.76577    -7.19507   -23.23040     8.50845
  n-local   724.77013   725.01634   724.79746    -0.14098    -0.39642     1.68726
  augment  -572.51211  -572.87109  -572.48744    -0.02135    -0.11575     1.55887
  Kinetic 15511.28235 15510.61488 15511.36041     0.25165     0.76667    -1.44440
  Fock     -982.48983  -981.77974  -982.49413    -0.09492    -0.20594    -1.69798
  -------------------------------------------------------------------------------------
  Total      37.47174    37.98493    37.55408     0.14874     0.14117    -2.17863
  in kB      48.57918    49.24448    48.68593     0.19283     0.18301    -2.82443
  external pressure =       48.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.242E+01 -.139E+02 -.121E+02   -.281E+01 0.137E+02 0.121E+02   0.296E+00 0.125E+00 0.438E-01   0.217E-03 -.111E-03 -.234E-03
   0.122E+02 0.187E+01 -.117E+02   -.122E+02 -.125E+01 0.116E+02   -.438E-01 -.481E+00 0.700E-01   0.729E-04 0.263E-04 -.244E-03
   0.117E+02 -.148E+02 -.312E+01   -.117E+02 0.146E+02 0.358E+01   -.280E-01 0.190E+00 -.308E+00   0.121E-03 -.177E-03 0.265E-04
   -.504E+01 -.758E+01 -.600E+01   0.504E+01 0.739E+01 0.601E+01   -.138E-01 0.153E+00 0.828E-02   -.233E-03 -.865E-04 -.117E-03
   -.373E+02 -.393E+02 -.463E+02   0.367E+02 0.392E+02 0.460E+02   0.550E+00 0.709E-01 0.236E+00   -.926E-04 0.375E-04 -.185E-03
   0.441E+02 0.381E+02 -.441E+02   -.437E+02 -.372E+02 0.438E+02   -.281E+00 -.673E+00 0.230E+00   0.235E-03 0.421E-05 -.363E-03
   0.608E+01 0.341E+01 -.529E+01   -.612E+01 -.363E+01 0.529E+01   -.193E-01 0.141E+00 0.626E-02   0.911E-04 0.586E-04 -.157E-03
   -.405E+02 -.472E+02 -.421E+02   0.398E+02 0.463E+02 0.413E+02   0.572E+00 0.680E+00 0.585E+00   -.100E-03 -.495E-04 0.699E-04
   0.118E+03 -.112E+03 -.117E+03   -.117E+03 0.111E+03 0.116E+03   -.111E+01 0.739E+00 0.102E+01   0.315E-03 -.313E-03 -.272E-03
   0.442E+02 0.389E+02 -.441E+02   -.440E+02 -.380E+02 0.437E+02   -.193E+00 -.700E+00 0.253E+00   0.181E-03 0.172E-03 0.995E-04
   0.413E+02 -.471E+02 0.413E+02   -.406E+02 0.462E+02 -.405E+02   -.563E+00 0.724E+00 -.595E+00   0.141E-03 -.300E-03 0.241E-03
   0.470E+02 -.406E+02 0.362E+02   -.467E+02 0.405E+02 -.356E+02   -.249E+00 0.986E-01 -.507E+00   0.218E-03 0.877E-04 0.250E-03
   0.518E+01 -.649E+01 0.463E+01   -.523E+01 0.630E+01 -.466E+01   0.280E-01 0.109E+00 0.389E-01   -.121E-04 -.112E-03 0.259E-05
   -.200E+02 0.287E+01 -.188E+02   0.203E+02 -.308E+01 0.191E+02   -.233E+00 0.174E+00 -.269E+00   -.181E-03 0.333E-04 -.172E-03
   -.845E-01 0.193E+02 -.184E+02   0.529E+00 -.197E+02 0.187E+02   -.342E+00 0.282E+00 -.269E+00   -.857E-04 0.673E-04 -.346E-03
   -.461E+02 -.402E+02 -.396E+02   0.459E+02 0.401E+02 0.389E+02   0.230E+00 0.839E-01 0.586E+00   -.161E-03 0.504E-04 0.107E-03
   -.114E+03 0.117E+03 -.116E+03   0.115E+03 -.118E+03 0.117E+03   0.164E+00 -.353E+00 0.210E+00   -.746E-03 -.940E-03 0.660E-04
   0.371E+02 0.438E+02 -.388E+02   -.370E+02 -.443E+02 0.386E+02   -.897E-01 0.341E+00 0.138E+00   0.392E-03 0.122E-03 0.157E-03
   -.132E+02 -.139E+02 0.201E+01   0.131E+02 0.138E+02 -.242E+01   0.843E-01 0.122E+00 0.334E+00   -.140E-03 -.237E-04 0.904E-04
   -.122E+03 -.118E+03 0.120E+03   0.120E+03 0.117E+03 -.119E+03   0.118E+01 0.918E+00 -.116E+01   -.353E-03 -.888E-04 0.234E-03
   0.114E+03 0.114E+03 0.114E+03   -.114E+03 -.114E+03 -.114E+03   -.167E+00 -.278E+00 -.164E+00   0.117E-02 0.113E-02 0.140E-02
   0.204E+02 0.189E+02 0.159E+00   -.207E+02 -.193E+02 -.556E+00   0.231E+00 0.285E+00 0.321E+00   -.894E-04 -.653E-04 0.860E-04
   -.305E+01 -.139E+02 0.137E+02   0.346E+01 0.137E+02 -.137E+02   -.296E+00 0.143E+00 -.579E-01   0.288E-04 -.145E-03 -.129E-03
   0.366E+02 -.424E+02 0.471E+02   -.359E+02 0.423E+02 -.468E+02   -.495E+00 0.132E+00 -.237E+00   0.201E-03 0.965E-04 0.293E-04
   0.213E+02 0.408E+01 0.212E+02   -.216E+02 -.427E+01 -.214E+02   0.198E+00 0.144E+00 0.208E+00   0.145E-04 -.573E-05 -.105E-03
   -.183E+02 0.176E+02 -.135E+01   0.187E+02 -.181E+02 0.174E+01   -.302E+00 0.341E+00 -.284E+00   -.338E-03 0.530E-04 0.543E-04
   -.442E+02 0.402E+02 0.441E+02   0.440E+02 -.393E+02 -.437E+02   0.191E+00 -.733E+00 -.279E+00   -.265E-03 -.310E-04 0.158E-03
   -.390E+02 0.439E+02 0.376E+02   0.387E+02 -.444E+02 -.374E+02   0.159E+00 0.346E+00 -.106E+00   0.318E-04 0.118E-03 0.386E-03
   -.122E+02 0.504E+00 0.115E+02   0.121E+02 0.339E-01 -.115E+02   0.620E-01 -.424E+00 0.388E-02   -.214E-03 0.868E-04 -.950E-04
   -.431E+02 0.387E+02 0.455E+02   0.428E+02 -.378E+02 -.453E+02   0.255E+00 -.688E+00 -.225E+00   -.555E-05 0.124E-03 -.279E-04
   -.366E-01 0.192E+02 0.202E+02   -.375E+00 -.196E+02 -.205E+02   0.314E+00 0.281E+00 0.241E+00   0.112E-03 0.509E-05 -.207E-03
   -.528E+01 0.380E+01 0.541E+01   0.530E+01 -.406E+01 -.547E+01   -.190E-01 0.157E+00 0.176E-01   -.143E-03 -.577E-04 -.497E-05
   -.358E+01 -.342E+01 -.586E+00   0.406E+01 0.354E+01 0.630E+00   -.355E+00 -.119E+00 -.408E-01   -.288E-04 0.302E-04 0.167E-03
   -.412E+02 0.396E+02 0.701E+01   0.420E+02 -.401E+02 -.711E+01   -.676E+00 0.487E+00 0.101E-01   -.190E-03 -.194E-04 0.136E-03
   -.308E+02 -.153E+02 0.294E+02   0.310E+02 0.167E+02 -.295E+02   -.196E+00 -.119E+01 0.111E+00   -.697E-04 0.192E-04 0.260E-04
   0.411E+02 0.402E+02 -.707E+01   -.420E+02 -.409E+02 0.717E+01   0.768E+00 0.606E+00 -.540E-01   0.115E-03 0.822E-04 0.153E-03
   0.694E+00 0.301E+01 0.322E+00   -.761E+00 -.327E+01 -.301E+00   0.631E-01 0.194E+00 -.365E-01   -.443E-04 0.481E-05 -.831E-05
   -.286E+02 -.293E+02 0.112E+02   0.285E+02 0.296E+02 -.122E+02   0.749E-01 -.226E+00 0.832E+00   -.135E-03 0.224E-04 0.111E-03
   0.376E+02 -.887E+01 0.389E+02   -.382E+02 0.909E+01 -.395E+02   0.474E+00 -.182E+00 0.584E+00   0.116E-03 0.547E-04 0.113E-03
   0.700E+01 0.611E+01 0.823E+01   -.749E+01 -.577E+01 -.817E+01   0.387E+00 -.331E+00 -.846E-01   -.733E-04 -.302E-04 0.588E-04
   -.651E+01 -.139E+01 0.908E+01   0.629E+01 0.174E+01 -.922E+01   0.200E+00 -.349E+00 0.103E+00   -.147E-04 0.678E-05 0.316E-04
   -.176E+01 -.528E+01 0.174E+00   0.199E+01 0.582E+01 -.895E-01   -.189E+00 -.502E+00 -.900E-01   -.524E-04 0.433E-04 -.778E-04
   -.763E+01 0.603E+01 -.533E+01   0.745E+01 -.574E+01 0.574E+01   0.169E+00 -.271E+00 -.372E+00   -.115E-03 0.956E-05 -.993E-04
   -.421E+02 -.101E+02 -.398E+02   0.430E+02 0.105E+02 0.404E+02   -.763E+00 -.265E+00 -.555E+00   -.812E-04 0.241E-04 -.406E-05
   0.125E+01 0.590E+01 -.115E+00   -.139E+01 -.713E+01 0.701E-01   0.128E+00 0.109E+01 0.363E-01   0.995E-04 -.558E-04 0.210E-03
   0.274E+02 -.268E+02 -.124E+02   -.273E+02 0.267E+02 0.135E+02   -.608E-01 0.830E-01 -.881E+00   0.131E-03 -.865E-04 0.620E-04
   -.547E+01 0.392E+02 0.408E+02   0.544E+01 -.398E+02 -.417E+02   0.509E-01 0.499E+00 0.746E+00   0.115E-03 0.738E-04 0.979E-04
   0.960E+01 0.855E+01 0.718E+01   -.975E+01 -.933E+01 -.706E+01   0.131E+00 0.676E+00 -.104E+00   -.186E-04 -.800E-04 0.418E-04
   -.269E+01 -.933E+01 0.664E+01   0.333E+01 0.953E+01 -.655E+01   -.572E+00 -.180E+00 -.291E-01   -.275E-04 0.447E-04 -.140E-04
   -.171E+01 -.349E+01 0.102E+01   0.192E+01 0.360E+01 -.104E+01   -.191E+00 -.119E+00 -.159E-02   0.102E-03 0.276E-04 -.156E-03
   0.953E+01 0.730E+01 0.631E+01   -.962E+01 -.717E+01 -.671E+01   0.677E-01 -.124E+00 0.300E+00   0.896E-04 0.316E-04 -.126E-03
   0.259E+01 -.166E+01 -.895E-01   -.285E+01 0.179E+01 0.120E+00   0.231E+00 -.113E+00 -.177E-01   -.133E-03 -.523E-04 -.834E-04
   -.625E+01 -.912E+01 0.229E+01   0.613E+01 0.929E+01 -.282E+01   0.661E-01 -.160E+00 0.500E+00   -.367E-04 -.316E-05 -.122E-03
   0.269E+02 -.131E+02 -.281E+02   -.268E+02 0.142E+02 0.281E+02   -.150E+00 -.990E+00 0.455E-01   0.108E-03 0.644E-05 -.821E-04
   -.458E+01 0.652E+01 -.953E+01   0.492E+01 -.634E+01 0.956E+01   -.313E+00 -.174E+00 -.339E-02   -.627E-04 0.534E-04 -.388E-04
   -.487E+01 0.648E+01 -.760E+01   0.451E+01 -.705E+01 0.747E+01   0.289E+00 0.499E+00 0.974E-01   -.113E-03 0.201E-04 -.219E-04
   -.107E+02 -.288E+02 0.290E+02   0.116E+02 0.290E+02 -.291E+02   -.831E+00 -.995E-01 0.227E-01   0.171E-04 -.681E-04 0.838E-04
   0.172E+01 0.321E+01 0.105E+01   -.189E+01 -.347E+01 -.113E+01   0.131E+00 0.187E+00 0.535E-01   0.644E-04 0.187E-04 -.140E-03
   0.699E+01 -.774E+01 -.291E+01   -.700E+01 0.778E+01 0.359E+01   0.176E-01 -.324E-01 -.570E+00   0.754E-04 -.283E-04 -.858E-04
   0.642E+01 0.413E+02 -.401E+02   -.648E+01 -.421E+02 0.408E+02   0.291E-01 0.670E+00 -.629E+00   0.117E-03 0.297E-04 -.177E-03
   0.969E+01 0.611E+00 -.785E+01   -.999E+01 -.445E+00 0.785E+01   0.248E+00 -.121E+00 0.214E-01   0.133E-03 0.705E-05 -.700E-04
   0.208E+01 -.759E+01 -.755E+01   -.257E+01 0.767E+01 0.756E+01   0.423E+00 -.730E-01 0.234E-02   -.709E-04 -.404E-04 -.321E-04
   0.112E+02 -.273E+02 -.277E+02   -.121E+02 0.274E+02 0.277E+02   0.773E+00 -.387E-01 0.632E-01   0.665E-04 -.372E-04 -.807E-04
   0.477E+00 -.131E+01 -.236E+01   0.119E+01 -.228E+00 0.899E+00   -.144E+01 0.137E+01 0.130E+01   0.848E-04 -.837E-04 -.834E-04
   -.145E+01 -.232E+01 -.182E+02   0.119E+01 0.242E+01 0.184E+02   0.253E+00 -.127E+00 -.134E+00   -.462E-05 0.429E-04 -.710E-04
   0.168E+01 -.172E+02 -.160E+01   -.187E+01 0.174E+02 0.177E+01   0.148E+00 -.208E+00 -.124E+00   -.196E-04 -.221E-04 0.804E-04
   -.132E+02 -.173E+02 -.150E+02   0.127E+02 0.173E+02 0.147E+02   0.380E+00 0.208E-01 0.217E+00   -.757E-04 0.210E-04 -.140E-04
   0.206E+02 -.215E+02 -.801E+02   -.218E+02 0.226E+02 0.801E+02   0.105E+01 -.975E+00 0.106E-01   -.176E-04 -.846E-04 -.139E-03
   0.187E+02 0.120E+02 -.178E+02   -.187E+02 -.114E+02 0.177E+02   -.905E-02 -.516E+00 0.800E-01   0.167E-03 0.608E-04 -.392E-04
   -.380E+01 0.311E+01 -.410E+00   0.411E+01 -.341E+01 0.101E+00   -.252E+00 0.248E+00 0.300E+00   -.910E-04 -.388E-04 0.131E-04
   0.316E+00 -.759E+02 -.144E+01   -.327E+00 0.751E+02 0.151E+01   0.479E-02 0.655E+00 -.595E-01   -.131E-04 -.127E-03 0.549E-04
   0.812E+02 -.223E+02 -.191E+02   -.813E+02 0.235E+02 0.203E+02   0.119E+00 -.109E+01 -.970E+00   0.519E-03 -.319E-04 0.105E-03
   -.159E+00 0.177E+02 0.123E+01   0.157E+00 -.177E+02 -.138E+01   0.709E-02 0.321E-01 0.116E+00   -.913E-04 0.919E-06 0.616E-04
   0.139E+02 -.186E+02 0.127E+02   -.135E+02 0.186E+02 -.121E+02   -.320E+00 -.931E-02 -.485E+00   0.837E-04 -.556E-05 0.711E-04
   0.612E+01 -.377E+00 0.178E+02   -.644E+01 0.213E+00 -.180E+02   0.265E+00 0.130E+00 0.171E+00   -.125E-03 0.180E-04 -.805E-05
   0.277E+00 0.499E+01 -.676E+00   -.336E+00 -.584E+01 0.806E+00   0.500E-01 0.718E+00 -.875E-01   -.102E-03 0.182E-04 -.905E-04
   -.182E+02 0.182E+02 -.159E+02   0.177E+02 -.177E+02 0.151E+02   0.450E+00 -.433E+00 0.682E+00   -.167E-03 -.664E-04 -.730E-04
   0.397E+00 0.194E+01 -.180E+02   -.301E+00 -.181E+01 0.181E+02   -.106E+00 -.158E+00 -.165E+00   0.946E-04 0.758E-04 -.895E-04
   -.782E+02 -.207E+02 0.193E+02   0.781E+02 0.219E+02 -.204E+02   0.151E+00 -.951E+00 0.989E+00   0.176E-04 0.303E-04 0.397E-04
   -.622E-01 0.886E+02 0.416E+00   0.124E+00 -.897E+02 -.479E+00   -.627E-01 0.100E+01 0.485E-01   0.177E-03 0.463E-03 0.226E-03
   0.167E+02 0.294E+01 -.203E+01   -.167E+02 -.286E+01 0.208E+01   0.322E-01 -.142E+00 -.304E-01   0.678E-04 -.593E-04 0.102E-03
   -.132E+01 0.163E+01 0.103E+00   -.357E+00 -.364E+01 0.173E+01   0.150E+01 0.176E+01 -.158E+01   -.672E-04 -.158E-04 -.138E-04
   -.172E+02 -.209E+02 0.803E+02   0.182E+02 0.221E+02 -.804E+02   -.827E+00 -.102E+01 0.122E-01   -.155E-04 0.259E-04 0.408E-03
   0.151E+02 0.163E+02 0.165E+02   -.143E+02 -.156E+02 -.159E+02   -.690E+00 -.574E+00 -.498E+00   0.368E-04 0.542E-04 0.405E-04
   0.328E+00 0.347E+01 -.100E+01   -.264E+00 -.384E+01 0.144E+01   -.703E-01 0.310E+00 -.383E+00   -.465E-04 -.489E-05 0.452E-04
   0.707E+00 -.182E+02 -.111E+01   -.798E+00 0.185E+02 0.127E+01   0.641E-01 -.281E+00 -.113E+00   0.732E-04 -.405E-04 -.107E-03
   0.190E+02 -.228E+01 0.590E+01   -.193E+02 0.234E+01 -.613E+01   0.271E+00 -.926E-01 0.139E+00   0.456E-04 0.160E-04 -.176E-03
   -.966E+00 0.402E+01 0.736E+00   0.109E+01 -.413E+01 -.805E+00   -.113E+00 0.620E-01 0.618E-01   -.271E-04 0.192E-04 -.755E-04
   -.192E+02 0.289E+01 0.187E+01   0.196E+02 -.291E+01 -.193E+01   -.300E+00 0.134E-02 0.121E-01   -.112E-03 -.175E-06 0.125E-03
   -.195E+02 0.164E+02 0.193E+02   0.196E+02 -.162E+02 -.194E+02   -.686E-01 -.164E+00 0.122E+00   -.418E-04 0.319E-04 0.109E-03
   -.260E+01 0.315E+01 0.183E+02   0.277E+01 -.314E+01 -.186E+02   -.151E+00 -.278E-01 0.176E+00   0.892E-04 -.809E-04 0.331E-04
   -.161E+02 -.289E+00 -.214E+01   0.161E+02 0.167E+00 0.207E+01   0.247E-01 0.594E-01 0.241E-01   -.991E-04 0.446E-04 -.294E-04
   -.128E+00 0.170E+02 0.855E+00   0.120E+00 -.169E+02 -.946E+00   -.108E-01 -.647E-01 0.580E-01   0.620E-04 0.594E-05 -.198E-03
   -.290E+01 0.220E+01 0.206E+01   0.353E+01 -.238E+01 -.216E+01   -.553E+00 0.138E+00 0.691E-01   0.945E-04 0.423E-05 -.849E-04
   -.206E+01 0.428E+01 -.179E+01   0.198E+01 -.473E+01 0.189E+01   0.925E-01 0.368E+00 -.613E-01   -.119E-04 -.376E-04 -.127E-03
 -----------------------------------------------------------------------------------------------
   -.366E+00 -.437E+01 -.315E-01   0.334E-12 -.152E-12 0.555E-12   0.395E+00 0.183E+01 0.503E-01   0.952E-03 0.106E-03 0.766E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37872      0.01109     -0.03628        -0.005490     -0.010424      0.004474
      8.07922      2.72308     -0.04132        -0.040405     -0.000219      0.030376
      8.07979      0.00814      2.65562        -0.038446      0.044110      0.056417
      0.01955      0.03160     10.71641        -0.020375      0.006826      0.022771
      2.68914      2.71405     -0.00234         0.048341      0.005452      0.027292
      5.38280      5.40260      0.00078         0.017966      0.025828      0.025771
      8.06557      8.07461     10.72070        -0.063638     -0.039225      0.004065
      2.68746      0.04497      2.66796         0.015040      0.034910      0.002599
      5.47730      2.62824      2.56274         0.007354      0.019801      0.014087
      8.05091      5.40623      2.67119        -0.039581      0.010356     -0.031038
      5.37578      0.04401      5.35324         0.018514      0.026269     -0.000538
      8.03985      2.71601      5.34575        -0.009309      0.021042     -0.010104
      8.05312      0.03593      8.01758        -0.011907     -0.051155      0.026831
      0.00650      5.39907     -0.00223        -0.020383      0.020978     -0.034039
      2.70448      8.08816      0.00123        -0.002130     -0.054254     -0.031944
      0.00826      2.71585      2.66421         0.011898     -0.006373      0.054522
      2.63489      5.46854      2.63236        -0.032279      0.043825     -0.014356
      5.37754      8.08357      2.67646         0.032011     -0.011628     -0.023497
     -0.01268      0.01630      5.34526         0.005067     -0.000804      0.025455
      2.58195      2.63675      5.45690         0.042107     -0.000036      0.022346
      5.43113      5.47901      5.43139        -0.028453     -0.016384     -0.061319
      8.06226      8.09081      5.34751        -0.016393     -0.015275      0.021042
      2.69325      0.01306      8.05694         0.022730      0.010762     -0.028172
      5.37064      2.71346      8.02738         0.010858      0.040656     -0.009549
      8.06448      5.40197      8.04969        -0.038742     -0.005436     -0.007954
      0.00923      8.08410      2.68500        -0.023308     -0.027261      0.029635
     -0.00045      5.40884      5.37298         0.056781      0.031966     -0.007836
      2.68565      8.08553      5.37190        -0.011828     -0.037931      0.013550
     -0.01179      2.72782      8.05156        -0.007828     -0.008739      0.006170
      2.68219      5.40787      8.05712        -0.002532      0.045775     -0.078366
      5.36950      8.08623      8.05193        -0.000894     -0.007478     -0.010770
      0.01061      8.08161      8.04666         0.001497     -0.059710     -0.042809
      9.36767      4.05469      4.01236         0.075330     -0.009080      0.002218
      1.28105      6.78773      4.07590         0.025720      0.030496     -0.076447
      1.30917      4.04742      6.74906        -0.000134     -0.041268     -0.017607
      6.78198      6.79418      3.98074        -0.000354      0.025069      0.029657
      9.39663      9.42538      4.00655         0.010925     -0.029615     -0.015971
      1.32861      1.33426      4.03174         0.027911      0.020839      0.019275
      6.76691      4.02579      6.75713         0.009882      0.010434     -0.008207
      9.41632      6.74258      6.70597        -0.040364     -0.036207     -0.039422
      1.34727      9.41809      6.70823         0.013321     -0.030062     -0.024643
      9.39780      4.06571      9.37768         0.017573     -0.027910     -0.012529
      1.35652      6.74158      9.38333         0.013674     -0.017206     -0.014121
      1.29693      4.01970      1.29293         0.034950      0.040907     -0.000867
      4.02892      9.51237      4.01985         0.008849      0.034745      0.002070
      6.73985      1.33220      3.96349        -0.003311      0.035233      0.028514
      3.98781      6.79041      6.78375         0.024355      0.037685      0.003561
      6.71057      9.45579      6.68326        -0.006638     -0.003669      0.003941
      9.36859      1.37953      6.67221        -0.007063     -0.001495      0.053695
      4.03103      4.04880      9.38995        -0.009659     -0.009487     -0.024786
      6.71990      6.73405      9.40884        -0.023611     -0.006127     -0.049109
      9.39925      9.43302      9.37103         0.012244      0.005221      0.016379
      1.36211      1.37962      9.39165        -0.048377     -0.010314      0.047800
      6.76015      4.03451      1.29899        -0.017282     -0.023067     -0.014710
      9.38605      6.73323      1.34010        -0.018286     -0.005474      0.018681
      1.36765      9.45107      1.34518        -0.038564      0.003913     -0.020955
      4.00134      1.33239      6.71024        -0.016901      0.043997     -0.002801
      4.03385      9.41886      9.38873        -0.012456     -0.025699     -0.018046
      6.71745      1.37496      9.33079         0.009030      0.008892      0.034200
      4.07238      6.79064      1.28630        -0.014463      0.022233     -0.012024
      6.72571      9.40024      1.32223        -0.010497      0.038984      0.020258
      9.42520      1.37470      1.31372        -0.007240     -0.002956      0.012021
      4.05904      1.33290      1.30253         0.001446      0.007835      0.000737
      6.74934      1.34012      1.27254         0.009614      0.034412      0.039499
      9.39450      4.05386      1.33171         0.033729     -0.027324      0.007650
      9.40164      1.37638      3.99369        -0.021860     -0.030268      0.033039
      1.37271      1.37556      1.34547        -0.014976      0.013982     -0.002631
      4.08336      4.00535      1.44760        -0.015379      0.040988      0.019632
      6.72157      6.71601      1.33565        -0.056524      0.008088      0.014363
      9.41045      9.42074      1.31928         0.022018     -0.005860      0.030633
      4.02849      1.63692      4.00804        -0.002256      0.045007      0.015910
      6.56887      4.00739      3.96941         0.058939      0.019513     -0.017876
      9.39686      6.73130      4.02232         0.011085     -0.008079     -0.006665
      6.68438      1.38108      6.65222         0.014484      0.026940      0.034626
      9.39983      4.05650      6.68840        -0.014703     -0.000914      0.025471
      9.40491      1.38091      9.35978         0.003505     -0.017884      0.033412
      1.30814      6.78744      1.30758         0.040924      0.000656      0.012073
      4.04179      9.43551      1.34291        -0.024819     -0.041123     -0.029436
      1.43338      4.00590      4.07753         0.063953      0.033338     -0.020918
      4.03170      6.76739      4.03203        -0.008531      0.042404     -0.003959
      6.71109      9.44090      4.00862         0.005951     -0.081345      0.019866
      1.31061      1.35409      6.72027         0.033683      0.018344      0.013186
      3.97607      4.00882      6.59456        -0.002501     -0.003654     -0.021103
      6.75899      6.79323      6.74799        -0.009837      0.018657      0.004465
      9.39894      9.42579      6.68941        -0.012460      0.001111     -0.002948
      4.03955      1.36968      9.37114        -0.013790     -0.010324      0.034321
      6.70787      4.05389      9.39311         0.015949     -0.025379     -0.058620
      9.40458      6.74999      9.38716         0.000670     -0.040413      0.006760
      1.35290      9.42816      4.02061        -0.012377     -0.000015     -0.037395
      1.34199      6.72991      6.71840         0.023544     -0.044068     -0.031944
      4.04032      9.43141      6.70158        -0.005442     -0.018093     -0.009033
      1.35215      4.06089      9.39403        -0.008968     -0.041831     -0.034145
      4.03914      6.72778      9.40045        -0.013901     -0.007479     -0.018956
      6.71971      9.42211      9.37239        -0.002974     -0.008678     -0.012578
      1.35065      9.42634      9.38833         0.016999     -0.013782      0.027427
 -----------------------------------------------------------------------------------
    total drift:                                0.076155     -0.457297      0.026612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.23679696 eV

  energy  without entropy=    -1021.23679696  energy(sigma->0) =    -1021.23679696

 d Force = 0.1500625E-01[ 0.765E-02, 0.224E-01]  d Energy = 0.1512556E-01-0.119E-03
 d Force = 0.1247131E+01[ 0.111E+01, 0.138E+01]  d Ewald  = 0.1247126E+01 0.508E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9714: real time      3.9735


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.015126  1 .order   -0.015006   -0.022360   -0.007652
  (g-gl).g = 0.246E-01      g.g   = 0.244E-01  gl.gl    = 0.594E-01
 g(Force)  = 0.244E-01   g(Stress)= 0.000E+00 ortho     = 0.592E-03
 gamma     =   0.41400
 trial     =   0.90595
 opt step  =   1.34550  (harmonic =   1.37727) maximal distance =0.01167181
 next E    = -1021.238667   (d E  =  -0.01700)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0268: real time      0.1141
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64510.19 KBytes
  max/ min on nodes  :       4803.06       3674.94

    ORTHCH:  cpu time      0.2122: real time      0.2123
     LOOP+:  cpu time    563.5867: real time    564.2182


--------------------------------------- Ionic step       41  -------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2684: real time      0.2684
    SETDIJ:  cpu time      3.7090: real time      3.7109
     EDDAV:  cpu time     25.8926: real time     25.9101
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.9489: real time     29.9684

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.3014970E-01  (-0.1830893E+00)
 number of electron     762.0000018 magnetization       0.0000001
 augmentation part      -16.2526650 magnetization      -0.0000376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.73261403
  -Hartree energ DENC   =    -10760.39052959
  -exchange      EXHF   =      2069.63426882
  -V(xc)+E(xc)   XCENC  =      1528.31026460
  PAW double counting   =     61011.59485628   -60403.71567675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.02017363
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.20664630 eV

  energy without entropy =    -1021.20664630  energy(sigma->0) =    -1021.20664630
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2817: real time      0.2960
    SETDIJ:  cpu time      3.7069: real time      3.7087
     EDDAV:  cpu time     27.3521: real time     27.3694
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0781
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.4202: real time     31.4540

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.2986047E-01  (-0.1403615E-01)
 number of electron     762.0000019 magnetization       0.0000001
 augmentation part      -16.2520750 magnetization       0.0000121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.73261403
  -Hartree energ DENC   =    -10760.37213307
  -exchange      EXHF   =      2069.63611548
  -V(xc)+E(xc)   XCENC  =      1528.30871842
  PAW double counting   =     61011.83132606   -60403.94966988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.07120775
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23650677 eV

  energy without entropy =    -1021.23650677  energy(sigma->0) =    -1021.23650677
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2949
    SETDIJ:  cpu time      3.6915: real time      3.6932
     EDDAV:  cpu time     27.6495: real time     27.6680
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.6993: real time     31.7349

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.2398665E-02  (-0.1322921E-02)
 number of electron     762.0000020 magnetization       0.0000001
 augmentation part      -16.2510870 magnetization      -0.0001901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.73261403
  -Hartree energ DENC   =    -10760.40579471
  -exchange      EXHF   =      2069.64436240
  -V(xc)+E(xc)   XCENC  =      1528.31018743
  PAW double counting   =     61011.70092325   -60403.81951137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.04941642
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23890544 eV

  energy without entropy =    -1021.23890544  energy(sigma->0) =    -1021.23890544
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2815: real time      0.2966
    SETDIJ:  cpu time      3.6923: real time      3.6936
     EDDAV:  cpu time     28.2017: real time     28.2221
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2553: real time     32.2920

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.1024875E-03  (-0.3021966E-03)
 number of electron     762.0000020 magnetization       0.0000001
 augmentation part      -16.2515040 magnetization      -0.0004505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.73261403
  -Hartree energ DENC   =    -10760.40910258
  -exchange      EXHF   =      2069.63443617
  -V(xc)+E(xc)   XCENC  =      1528.30942907
  PAW double counting   =     61011.52067509   -60403.64123654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.03334812
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23880295 eV

  energy without entropy =    -1021.23880295  energy(sigma->0) =    -1021.23880295
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2926: real time      0.3085
    SETDIJ:  cpu time      3.7307: real time      3.7325
     EDDAV:  cpu time     27.8145: real time     27.8332
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0772
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.9167: real time     31.9537

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.6465740E-04  (-0.1233474E-03)
 number of electron     762.0000020 magnetization       0.0000001
 augmentation part      -16.2521854 magnetization      -0.0006101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.73261403
  -Hartree energ DENC   =    -10760.41181603
  -exchange      EXHF   =      2069.63458165
  -V(xc)+E(xc)   XCENC  =      1528.30935702
  PAW double counting   =     61011.37212113   -60403.49256172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.03089363
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23886761 eV

  energy without entropy =    -1021.23886761  energy(sigma->0) =    -1021.23886761
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2957: real time      0.2958
    SETDIJ:  cpu time      3.6925: real time      3.6941
     EDDAV:  cpu time     28.1167: real time     28.1352
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1846: real time     32.2048

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.1565785E-04  (-0.4451823E-04)
 number of electron     762.0000021 magnetization       0.0000001
 augmentation part      -16.2522948 magnetization      -0.0006652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.73261403
  -Hartree energ DENC   =    -10760.41313339
  -exchange      EXHF   =      2069.63615734
  -V(xc)+E(xc)   XCENC  =      1528.30974221
  PAW double counting   =     61011.24871876   -60403.36742871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.03328344
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23888327 eV

  energy without entropy =    -1021.23888327  energy(sigma->0) =    -1021.23888327
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2958
    SETDIJ:  cpu time      3.6905: real time      3.6924
     EDDAV:  cpu time     27.9990: real time     28.0178
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.0483: real time     32.0858

 eigenvalue-minimisations  :  3536
 total energy-change (2. order) :-0.1404847E-04  (-0.1820989E-04)
 number of electron     762.0000021 magnetization       0.0000001
 augmentation part      -16.2523237 magnetization      -0.0006591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.73261403
  -Hartree energ DENC   =    -10760.40222847
  -exchange      EXHF   =      2069.63343599
  -V(xc)+E(xc)   XCENC  =      1528.30931195
  PAW double counting   =     61011.19568322   -60403.31334336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.04210062
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23889731 eV

  energy without entropy =    -1021.23889731  energy(sigma->0) =    -1021.23889731
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2810: real time      0.2958
    SETDIJ:  cpu time      3.7016: real time      3.7034
     EDDAV:  cpu time     28.1107: real time     28.1318
       DOS:  cpu time      0.0088: real time      0.0095
    CHARGE:  cpu time      0.0818: real time      0.0822
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time     32.1884: real time     32.2271

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.5739586E-05  (-0.7036743E-05)
 number of electron     762.0000021 magnetization       0.0000001
 augmentation part      -16.2522550 magnetization      -0.0006753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.73261403
  -Hartree energ DENC   =    -10760.40162184
  -exchange      EXHF   =      2069.63538317
  -V(xc)+E(xc)   XCENC  =      1528.30951685
  PAW double counting   =     61011.15796485   -60403.27497448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.04551559
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23890305 eV

  energy without entropy =    -1021.23890305  energy(sigma->0) =    -1021.23890305
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2938: real time      0.3082
    SETDIJ:  cpu time      3.6983: real time      3.7004
     EDDAV:  cpu time     27.0569: real time     27.0755
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     31.1272: real time     31.1622

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.3103380E-05  (-0.3254552E-05)
 number of electron     762.0000021 magnetization       0.0000001
 augmentation part      -16.2522979 magnetization      -0.0007025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.73261403
  -Hartree energ DENC   =    -10760.39757674
  -exchange      EXHF   =      2069.63431327
  -V(xc)+E(xc)   XCENC  =      1528.30930357
  PAW double counting   =     61011.13430752   -60403.25114612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.04845163
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23890616 eV

  energy without entropy =    -1021.23890616  energy(sigma->0) =    -1021.23890616
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2780: real time      0.2952
    SETDIJ:  cpu time      3.6932: real time      3.6944
     EDDAV:  cpu time     26.5370: real time     26.5547
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.5880: real time     30.6242

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.1778553E-05  (-0.1598796E-05)
 number of electron     762.0000021 magnetization       0.0000001
 augmentation part      -16.2523067 magnetization      -0.0007425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.73261403
  -Hartree energ DENC   =    -10760.39759594
  -exchange      EXHF   =      2069.63526546
  -V(xc)+E(xc)   XCENC  =      1528.30936615
  PAW double counting   =     61011.12326371   -60403.23991518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.04963610
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23890794 eV

  energy without entropy =    -1021.23890794  energy(sigma->0) =    -1021.23890794
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2964: real time      0.2965
    SETDIJ:  cpu time      3.7217: real time      3.7236
     EDDAV:  cpu time     25.7708: real time     25.7881
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.8679: real time     29.8871

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1199075E-05  (-0.8627899E-06)
 number of electron     762.0000021 magnetization       0.0000001
 augmentation part      -16.2523122 magnetization      -0.0007756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.73261403
  -Hartree energ DENC   =    -10760.39749152
  -exchange      EXHF   =      2069.63512551
  -V(xc)+E(xc)   XCENC  =      1528.30937248
  PAW double counting   =     61011.10981494   -60403.22629664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.04977789
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23890913 eV

  energy without entropy =    -1021.23890913  energy(sigma->0) =    -1021.23890913
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2960
    SETDIJ:  cpu time      3.6885: real time      3.6903
     EDDAV:  cpu time     25.2507: real time     25.2679
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.2203: real time     29.2553

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.9742266E-06  (-0.5953770E-06)
 number of electron     762.0000021 magnetization       0.0000001
 augmentation part      -16.2523122 magnetization      -0.0007756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55070.73261403
  -Hartree energ DENC   =    -10760.39684341
  -exchange      EXHF   =      2069.63491148
  -V(xc)+E(xc)   XCENC  =      1528.30934620
  PAW double counting   =     61011.10159575   -60403.21794396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.05032015
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23891011 eV

  energy without entropy =    -1021.23891011  energy(sigma->0) =    -1021.23891011
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6600       2 -73.6647       3 -73.6658       4 -73.7050       5 -73.7435
       6 -73.6465       7 -73.6464       8 -73.7132       9 -73.5086      10 -73.6435
      11 -73.6888      12 -73.7217      13 -73.6751      14 -73.6172      15 -73.6147
      16 -73.7376      17 -69.8478      18 -73.6526      19 -73.6603      20 -73.5655
      21 -69.8311      22 -73.6029      23 -73.6657      24 -73.7232      25 -73.6162
      26 -73.6119      27 -73.6419      28 -73.6483      29 -73.6723      30 -73.6456
      31 -73.5946      32 -73.6427      33 -61.2886      34 -61.1288      35 -61.3125
      36 -61.1510      37 -61.3791      38 -61.3282      39 -61.1576      40 -61.2172
      41 -61.2503      42 -61.3955      43 -61.2162      44 -61.1967      45 -61.3065
      46 -61.2945      47 -61.1378      48 -61.2081      49 -61.2443      50 -61.2939
      51 -61.2121      52 -61.2241      53 -61.2740      54 -61.2969      55 -61.2170
      56 -61.2470      57 -61.3091      58 -61.3789      59 -61.2462      60 -61.1448
      61 -61.2542      62 -61.2727      63 -61.3197      64 -61.4714      65 -61.2207
      66 -61.2360      67 -61.3426      68 -61.1633      69 -61.2207      70 -61.3173
      71 -61.2486      72 -61.1261      73 -61.1812      74 -61.3072      75 -61.2251
      76 -61.3344      77 -61.2935      78 -61.2230      79 -61.1667      80 -61.0117
      81 -61.2073      82 -61.4889      83 -61.1412      84 -61.2859      85 -61.2859
      86 -61.2458      87 -61.2109      88 -61.2797      89 -61.2166      90 -61.2025
      91 -61.2077      92 -61.2359      93 -61.1796      94 -61.2853      95 -61.3193



 E-fermi :   7.9212     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.9647697574

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5289      1.00000
      2     -30.3867      1.00000
      3     -30.3831      1.00000
      4     -30.3794      1.00000
      5     -30.3744      1.00000
      6     -30.3673      1.00000
      7     -30.3454      1.00000
      8     -30.3193      1.00000
      9     -30.3158      1.00000
     10     -30.3103      1.00000
     11     -30.3049      1.00000
     12     -30.2977      1.00000
     13     -30.2964      1.00000
     14     -30.2827      1.00000
     15     -30.2792      1.00000
     16     -30.2756      1.00000
     17     -30.2705      1.00000
     18     -30.2657      1.00000
     19     -30.2636      1.00000
     20     -30.2558      1.00000
     21     -30.2533      1.00000
     22     -30.2241      1.00000
     23     -30.2208      1.00000
     24     -30.2177      1.00000
     25     -30.2036      1.00000
     26     -30.1924      1.00000
     27     -30.1880      1.00000
     28     -30.1838      1.00000
     29     -30.1806      1.00000
     30     -30.1683      1.00000
     31     -28.3435      1.00000
     32     -27.9437      1.00000
     33     -16.1046      1.00000
     34     -16.0437      1.00000
     35     -16.0400      1.00000
     36     -15.7723      1.00000
     37     -15.6932      1.00000
     38     -15.6840      1.00000
     39     -15.6806      1.00000
     40     -15.4081      1.00000
     41     -15.3143      1.00000
     42     -15.3011      1.00000
     43     -15.2824      1.00000
     44     -15.2797      1.00000
     45     -15.2513      1.00000
     46     -15.2414      1.00000
     47     -15.2326      1.00000
     48     -15.2162      1.00000
     49     -15.1811      1.00000
     50     -15.1703      1.00000
     51     -15.1687      1.00000
     52     -15.1670      1.00000
     53     -15.1589      1.00000
     54     -15.1494      1.00000
     55     -15.1465      1.00000
     56     -15.1441      1.00000
     57     -15.1348      1.00000
     58     -15.1283      1.00000
     59     -15.1207      1.00000
     60     -15.1039      1.00000
     61     -15.1021      1.00000
     62     -15.0974      1.00000
     63     -15.0739      1.00000
     64     -15.0194      1.00000
     65     -15.0088      1.00000
     66     -14.9157      1.00000
     67     -14.8963      1.00000
     68     -14.8705      1.00000
     69     -14.5852      1.00000
     70     -14.4406      1.00000
     71     -14.4356      1.00000
     72     -14.4285      1.00000
     73     -14.3794      1.00000
     74     -14.3456      1.00000
     75     -14.3423      1.00000
     76     -14.3245      1.00000
     77     -14.2683      1.00000
     78     -14.2599      1.00000
     79     -14.2556      1.00000
     80     -14.2244      1.00000
     81     -13.8443      1.00000
     82     -13.2824      1.00000
     83     -13.1823      1.00000
     84     -13.1719      1.00000
     85     -13.1577      1.00000
     86     -13.1529      1.00000
     87     -13.1157      1.00000
     88     -13.1144      1.00000
     89     -12.9965      1.00000
     90     -12.7734      1.00000
     91     -12.7691      1.00000
     92     -12.7643      1.00000
     93     -12.7427      1.00000
     94     -12.7368      1.00000
     95     -12.3406      1.00000
     96     -12.0686      1.00000
     97     -12.0613      1.00000
     98     -12.0432      1.00000
     99     -12.0401      1.00000
    100     -12.0355      1.00000
    101     -12.0330      1.00000
    102     -12.0014      1.00000
    103     -11.9767      1.00000
    104     -11.9647      1.00000
    105     -11.9474      1.00000
    106     -11.8955      1.00000
    107     -11.8772      1.00000
    108     -11.7070      1.00000
    109     -11.7000      1.00000
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    112     -11.6775      1.00000
    113     -11.6694      1.00000
    114     -11.6615      1.00000
    115     -11.6590      1.00000
    116     -11.6560      1.00000
    117     -11.6477      1.00000
    118     -11.6388      1.00000
    119     -11.6265      1.00000
    120     -11.6232      1.00000
    121     -11.6158      1.00000
    122     -11.6139      1.00000
    123     -11.6075      1.00000
    124     -11.6036      1.00000
    125     -11.5992      1.00000
    126     -11.5937      1.00000
    127     -11.5922      1.00000
    128     -11.5908      1.00000
    129     -11.5887      1.00000
    130     -11.5864      1.00000
    131     -11.5801      1.00000
    132     -11.5674      1.00000
    133     -11.5625      1.00000
    134     -11.3984      1.00000
    135     -11.3854      1.00000
    136     -11.3459      1.00000
    137     -11.3275      1.00000
    138     -11.0416      1.00000
    139     -10.9961      1.00000
    140     -10.9305      1.00000
    141     -10.9278      1.00000
    142     -10.6888      1.00000
    143     -10.3842      1.00000
    144     -10.0837      1.00000
    145     -10.0769      1.00000
    146     -10.0537      1.00000
    147     -10.0298      1.00000
    148     -10.0160      1.00000
    149      -9.9802      1.00000
    150      -9.9566      1.00000
    151      -9.9352      1.00000
    152      -9.9334      1.00000
    153      -9.9104      1.00000
    154      -9.8456      1.00000
    155      -9.6500      1.00000
    156      -9.6056      1.00000
    157      -9.5700      1.00000
    158      -9.5613      1.00000
    159      -9.5563      1.00000
    160      -9.5186      1.00000
    161      -9.5068      1.00000
    162      -9.5018      1.00000
    163      -9.4902      1.00000
    164      -9.4578      1.00000
    165      -9.4326      1.00000
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    167      -9.4109      1.00000
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    170      -9.3533      1.00000
    171      -9.2921      1.00000
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    173      -9.2787      1.00000
    174      -9.2451      1.00000
    175      -9.2415      1.00000
    176      -9.2319      1.00000
    177      -9.2081      1.00000
    178      -9.1670      1.00000
    179      -9.0203      1.00000
    180      -9.0173      1.00000
    181      -9.0079      1.00000
    182      -8.8797      1.00000
    183      -8.8687      1.00000
    184      -8.7932      1.00000
    185      -8.6080      1.00000
    186      -8.4356      1.00000
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    188      -8.4136      1.00000
    189      -7.7812      1.00000
    190      -7.6784      1.00000
    191      -7.6689      1.00000
    192       0.2627      1.00000
    193       0.2632      1.00000
    194       0.2664      1.00000
    195       0.2688      1.00000
    196       0.2755      1.00000
    197       0.2854      1.00000
    198       1.1779      1.00000
    199       1.1907      1.00000
    200       1.1920      1.00000
    201       1.2058      1.00000
    202       1.2192      1.00000
    203       1.2486      1.00000
    204       1.2489      1.00000
    205       1.2554      1.00000
    206       1.2605      1.00000
    207       1.2611      1.00000
    208       1.2891      1.00000
    209       1.3225      1.00000
    210       1.3256      1.00000
    211       1.3314      1.00000
    212       1.3424      1.00000
    213       1.3461      1.00000
    214       1.3528      1.00000
    215       1.3566      1.00000
    216       1.3717      1.00000
    217       1.3785      1.00000
    218       1.3903      1.00000
    219       1.4032      1.00000
    220       1.4229      1.00000
    221       1.4583      1.00000
    222       1.4597      1.00000
    223       1.4664      1.00000
    224       1.5890      1.00000
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    230       1.6400      1.00000
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    232       1.6777      1.00000
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    234       1.6828      1.00000
    235       1.6855      1.00000
    236       1.6958      1.00000
    237       1.6963      1.00000
    238       1.7176      1.00000
    239       1.7189      1.00000
    240       1.7268      1.00000
    241       1.7322      1.00000
    242       1.7436      1.00000
    243       1.7464      1.00000
    244       1.7917      1.00000
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    246       1.8220      1.00000
    247       1.8595      1.00000
    248       1.8753      1.00000
    249       1.9011      1.00000
    250       1.9177      1.00000
    251       1.9791      1.00000
    252       1.9901      1.00000
    253       2.0087      1.00000
    254       2.0142      1.00000
    255       2.0333      1.00000
    256       2.0405      1.00000
    257       2.0966      1.00000
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    260       2.1514      1.00000
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    264       2.2527      1.00000
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    267       2.5032      1.00000
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    269       2.5106      1.00000
    270       2.5156      1.00000
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    274       2.5663      1.00000
    275       2.6733      1.00000
    276       2.6882      1.00000
    277       2.6945      1.00000
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    279       2.9653      1.00000
    280       2.9774      1.00000
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    289       3.1275      1.00000
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    294       3.2032      1.00000
    295       3.2219      1.00000
    296       3.2339      1.00000
    297       3.2427      1.00000
    298       3.2757      1.00000
    299       3.2776      1.00000
    300       3.2804      1.00000
    301       3.2983      1.00000
    302       3.3089      1.00000
    303       3.3138      1.00000
    304       3.3248      1.00000
    305       3.3287      1.00000
    306       3.3345      1.00000
    307       3.3373      1.00000
    308       3.3606      1.00000
    309       3.3639      1.00000
    310       3.3746      1.00000
    311       3.3825      1.00000
    312       3.3928      1.00000
    313       3.4462      1.00000
    314       3.4521      1.00000
    315       3.4590      1.00000
    316       3.4635      1.00000
    317       3.4774      1.00000
    318       3.5233      1.00000
    319       3.5262      1.00000
    320       3.5345      1.00000
    321       3.5534      1.00000
    322       3.5816      1.00000
    323       3.6052      1.00000
    324       3.6123      1.00000
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    326       3.6323      1.00000
    327       3.6724      1.00000
    328       3.7201      1.00000
    329       3.7211      1.00000
    330       3.7334      1.00000
    331       3.7485      1.00000
    332       3.7886      1.00000
    333       3.8003      1.00000
    334       3.8031      1.00000
    335       3.8401      1.00000
    336       3.8487      1.00000
    337       3.8503      1.00000
    338       3.8697      1.00000
    339       3.8782      1.00000
    340       3.8847      1.00000
    341       3.8852      1.00000
    342       3.9027      1.00000
    343       3.9044      1.00000
    344       3.9125      1.00000
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    354       4.0960      1.00000
    355       4.1049      1.00000
    356       4.1101      1.00000
    357       4.3174      1.00000
    358       4.3623      1.00000
    359       4.3985      1.00000
    360       4.4058      1.00000
    361       4.4068      1.00000
    362       4.4181      1.00000
    363       4.4441      1.00000
    364       4.4511      1.00000
    365       4.4640      1.00000
    366       4.4682      1.00000
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    368       4.4808      1.00000
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    382       8.4648      0.00000
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    387       8.5654      0.00000
    388       8.5673      0.00000
    389       8.5710      0.00000
    390       8.5726      0.00000
    391       8.5882      0.00000
    392       8.6230      0.00000
    393       8.6313      0.00000
    394       8.6404      0.00000
    395       8.6430      0.00000
    396       8.6455      0.00000
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    400       8.6566      0.00000
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    413       8.7512      0.00000
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    415       8.7689      0.00000
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    418       8.7759      0.00000
    419       8.7763      0.00000
    420       8.7770      0.00000
    421       8.7807      0.00000
    422       8.7836      0.00000
    423       8.7862      0.00000
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    428       8.7945      0.00000
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    431       8.8100      0.00000
    432       8.8148      0.00000
    433       8.8173      0.00000
    434       8.8234      0.00000
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    450       8.9034      0.00000
    451       8.9059      0.00000
    452       8.9314      0.00000
    453       8.9405      0.00000
    454       8.9520      0.00000
    455       8.9565      0.00000
    456       8.9632      0.00000
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    461       8.9776      0.00000
    462       8.9814      0.00000
    463       8.9841      0.00000
    464       8.9886      0.00000
 Fermi energy:         7.9212350331

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5289      1.00000
      2     -30.3864      1.00000
      3     -30.3830      1.00000
      4     -30.3795      1.00000
      5     -30.3743      1.00000
      6     -30.3674      1.00000
      7     -30.3455      1.00000
      8     -30.3192      1.00000
      9     -30.3159      1.00000
     10     -30.3101      1.00000
     11     -30.3047      1.00000
     12     -30.2973      1.00000
     13     -30.2962      1.00000
     14     -30.2826      1.00000
     15     -30.2790      1.00000
     16     -30.2758      1.00000
     17     -30.2708      1.00000
     18     -30.2659      1.00000
     19     -30.2630      1.00000
     20     -30.2554      1.00000
     21     -30.2525      1.00000
     22     -30.2241      1.00000
     23     -30.2201      1.00000
     24     -30.2176      1.00000
     25     -30.2034      1.00000
     26     -30.1932      1.00000
     27     -30.1884      1.00000
     28     -30.1837      1.00000
     29     -30.1792      1.00000
     30     -30.1667      1.00000
     31     -28.3742      1.00000
     32     -27.9175      1.00000
     33     -16.1046      1.00000
     34     -16.0437      1.00000
     35     -16.0400      1.00000
     36     -15.7722      1.00000
     37     -15.6932      1.00000
     38     -15.6840      1.00000
     39     -15.6806      1.00000
     40     -15.4081      1.00000
     41     -15.3144      1.00000
     42     -15.3010      1.00000
     43     -15.2823      1.00000
     44     -15.2797      1.00000
     45     -15.2513      1.00000
     46     -15.2412      1.00000
     47     -15.2324      1.00000
     48     -15.2161      1.00000
     49     -15.1811      1.00000
     50     -15.1704      1.00000
     51     -15.1689      1.00000
     52     -15.1675      1.00000
     53     -15.1590      1.00000
     54     -15.1494      1.00000
     55     -15.1463      1.00000
     56     -15.1439      1.00000
     57     -15.1349      1.00000
     58     -15.1280      1.00000
     59     -15.1207      1.00000
     60     -15.1037      1.00000
     61     -15.1016      1.00000
     62     -15.0975      1.00000
     63     -15.0748      1.00000
     64     -15.0191      1.00000
     65     -15.0090      1.00000
     66     -14.9188      1.00000
     67     -14.8934      1.00000
     68     -14.8704      1.00000
     69     -14.5852      1.00000
     70     -14.4406      1.00000
     71     -14.4356      1.00000
     72     -14.4287      1.00000
     73     -14.3793      1.00000
     74     -14.3456      1.00000
     75     -14.3424      1.00000
     76     -14.3243      1.00000
     77     -14.2716      1.00000
     78     -14.2614      1.00000
     79     -14.2518      1.00000
     80     -14.2235      1.00000
     81     -13.8441      1.00000
     82     -13.2824      1.00000
     83     -13.1823      1.00000
     84     -13.1719      1.00000
     85     -13.1578      1.00000
     86     -13.1529      1.00000
     87     -13.1159      1.00000
     88     -13.1147      1.00000
     89     -12.9966      1.00000
     90     -12.7745      1.00000
     91     -12.7704      1.00000
     92     -12.7624      1.00000
     93     -12.7426      1.00000
     94     -12.7368      1.00000
     95     -12.3407      1.00000
     96     -12.0684      1.00000
     97     -12.0612      1.00000
     98     -12.0444      1.00000
     99     -12.0409      1.00000
    100     -12.0340      1.00000
    101     -12.0322      1.00000
    102     -12.0013      1.00000
    103     -11.9769      1.00000
    104     -11.9653      1.00000
    105     -11.9470      1.00000
    106     -11.8944      1.00000
    107     -11.8773      1.00000
    108     -11.7069      1.00000
    109     -11.6998      1.00000
    110     -11.6937      1.00000
    111     -11.6869      1.00000
    112     -11.6774      1.00000
    113     -11.6693      1.00000
    114     -11.6611      1.00000
    115     -11.6591      1.00000
    116     -11.6559      1.00000
    117     -11.6476      1.00000
    118     -11.6385      1.00000
    119     -11.6265      1.00000
    120     -11.6231      1.00000
    121     -11.6159      1.00000
    122     -11.6141      1.00000
    123     -11.6082      1.00000
    124     -11.6039      1.00000
    125     -11.5993      1.00000
    126     -11.5933      1.00000
    127     -11.5916      1.00000
    128     -11.5905      1.00000
    129     -11.5883      1.00000
    130     -11.5865      1.00000
    131     -11.5795      1.00000
    132     -11.5665      1.00000
    133     -11.5624      1.00000
    134     -11.3982      1.00000
    135     -11.3855      1.00000
    136     -11.3469      1.00000
    137     -11.3259      1.00000
    138     -11.0427      1.00000
    139     -10.9995      1.00000
    140     -10.9340      1.00000
    141     -10.9259      1.00000
    142     -10.6917      1.00000
    143     -10.3862      1.00000
    144     -10.0836      1.00000
    145     -10.0769      1.00000
    146     -10.0537      1.00000
    147     -10.0297      1.00000
    148     -10.0157      1.00000
    149      -9.9805      1.00000
    150      -9.9567      1.00000
    151      -9.9383      1.00000
    152      -9.9345      1.00000
    153      -9.9075      1.00000
    154      -9.8461      1.00000
    155      -9.6517      1.00000
    156      -9.6059      1.00000
    157      -9.5691      1.00000
    158      -9.5616      1.00000
    159      -9.5563      1.00000
    160      -9.5191      1.00000
    161      -9.5062      1.00000
    162      -9.5018      1.00000
    163      -9.4904      1.00000
    164      -9.4556      1.00000
    165      -9.4353      1.00000
    166      -9.4267      1.00000
    167      -9.4117      1.00000
    168      -9.3682      1.00000
    169      -9.3672      1.00000
    170      -9.3532      1.00000
    171      -9.2926      1.00000
    172      -9.2896      1.00000
    173      -9.2787      1.00000
    174      -9.2469      1.00000
    175      -9.2421      1.00000
    176      -9.2306      1.00000
    177      -9.2079      1.00000
    178      -9.1670      1.00000
    179      -9.0304      1.00000
    180      -9.0241      1.00000
    181      -9.0183      1.00000
    182      -8.8732      1.00000
    183      -8.8611      1.00000
    184      -8.7872      1.00000
    185      -8.6090      1.00000
    186      -8.4314      1.00000
    187      -8.4133      1.00000
    188      -8.4071      1.00000
    189      -7.7794      1.00000
    190      -7.6773      1.00000
    191      -7.6678      1.00000
    192       0.2625      1.00000
    193       0.2634      1.00000
    194       0.2664      1.00000
    195       0.2689      1.00000
    196       0.2754      1.00000
    197       0.2854      1.00000
    198       1.1779      1.00000
    199       1.1905      1.00000
    200       1.1920      1.00000
    201       1.2058      1.00000
    202       1.2192      1.00000
    203       1.2486      1.00000
    204       1.2488      1.00000
    205       1.2554      1.00000
    206       1.2605      1.00000
    207       1.2610      1.00000
    208       1.2891      1.00000
    209       1.3225      1.00000
    210       1.3255      1.00000
    211       1.3311      1.00000
    212       1.3424      1.00000
    213       1.3456      1.00000
    214       1.3527      1.00000
    215       1.3570      1.00000
    216       1.3716      1.00000
    217       1.3785      1.00000
    218       1.3903      1.00000
    219       1.4034      1.00000
    220       1.4223      1.00000
    221       1.4588      1.00000
    222       1.4598      1.00000
    223       1.4658      1.00000
    224       1.5889      1.00000
    225       1.5931      1.00000
    226       1.6006      1.00000
    227       1.6296      1.00000
    228       1.6317      1.00000
    229       1.6356      1.00000
    230       1.6401      1.00000
    231       1.6530      1.00000
    232       1.6776      1.00000
    233       1.6795      1.00000
    234       1.6830      1.00000
    235       1.6859      1.00000
    236       1.6955      1.00000
    237       1.6961      1.00000
    238       1.7173      1.00000
    239       1.7189      1.00000
    240       1.7268      1.00000
    241       1.7322      1.00000
    242       1.7437      1.00000
    243       1.7462      1.00000
    244       1.7916      1.00000
    245       1.8178      1.00000
    246       1.8217      1.00000
    247       1.8600      1.00000
    248       1.8750      1.00000
    249       1.9010      1.00000
    250       1.9177      1.00000
    251       1.9791      1.00000
    252       1.9899      1.00000
    253       2.0086      1.00000
    254       2.0142      1.00000
    255       2.0332      1.00000
    256       2.0404      1.00000
    257       2.0957      1.00000
    258       2.1068      1.00000
    259       2.1279      1.00000
    260       2.1520      1.00000
    261       2.1862      1.00000
    262       2.1950      1.00000
    263       2.2432      1.00000
    264       2.2525      1.00000
    265       2.2547      1.00000
    266       2.4921      1.00000
    267       2.5030      1.00000
    268       2.5074      1.00000
    269       2.5106      1.00000
    270       2.5151      1.00000
    271       2.5233      1.00000
    272       2.5416      1.00000
    273       2.5507      1.00000
    274       2.5662      1.00000
    275       2.6732      1.00000
    276       2.6891      1.00000
    277       2.6936      1.00000
    278       2.8889      1.00000
    279       2.9651      1.00000
    280       2.9773      1.00000
    281       2.9829      1.00000
    282       3.0038      1.00000
    283       3.0183      1.00000
    284       3.0346      1.00000
    285       3.0422      1.00000
    286       3.0742      1.00000
    287       3.0883      1.00000
    288       3.1159      1.00000
    289       3.1285      1.00000
    290       3.1342      1.00000
    291       3.1617      1.00000
    292       3.1830      1.00000
    293       3.1981      1.00000
    294       3.2031      1.00000
    295       3.2214      1.00000
    296       3.2361      1.00000
    297       3.2403      1.00000
    298       3.2757      1.00000
    299       3.2782      1.00000
    300       3.2806      1.00000
    301       3.2985      1.00000
    302       3.3095      1.00000
    303       3.3131      1.00000
    304       3.3240      1.00000
    305       3.3283      1.00000
    306       3.3340      1.00000
    307       3.3375      1.00000
    308       3.3598      1.00000
    309       3.3642      1.00000
    310       3.3745      1.00000
    311       3.3829      1.00000
    312       3.3927      1.00000
    313       3.4457      1.00000
    314       3.4517      1.00000
    315       3.4600      1.00000
    316       3.4633      1.00000
    317       3.4770      1.00000
    318       3.5232      1.00000
    319       3.5257      1.00000
    320       3.5343      1.00000
    321       3.5533      1.00000
    322       3.5824      1.00000
    323       3.6059      1.00000
    324       3.6123      1.00000
    325       3.6259      1.00000
    326       3.6322      1.00000
    327       3.6716      1.00000
    328       3.7205      1.00000
    329       3.7228      1.00000
    330       3.7319      1.00000
    331       3.7483      1.00000
    332       3.7887      1.00000
    333       3.8005      1.00000
    334       3.8029      1.00000
    335       3.8405      1.00000
    336       3.8461      1.00000
    337       3.8528      1.00000
    338       3.8691      1.00000
    339       3.8785      1.00000
    340       3.8848      1.00000
    341       3.8852      1.00000
    342       3.9033      1.00000
    343       3.9050      1.00000
    344       3.9119      1.00000
    345       3.9156      1.00000
    346       3.9200      1.00000
    347       3.9321      1.00000
    348       3.9479      1.00000
    349       3.9513      1.00000
    350       3.9795      1.00000
    351       4.0034      1.00000
    352       4.0126      1.00000
    353       4.0175      1.00000
    354       4.0960      1.00000
    355       4.1045      1.00000
    356       4.1104      1.00000
    357       4.3174      1.00000
    358       4.3620      1.00000
    359       4.3982      1.00000
    360       4.4057      1.00000
    361       4.4069      1.00000
    362       4.4182      1.00000
    363       4.4440      1.00000
    364       4.4502      1.00000
    365       4.4652      1.00000
    366       4.4692      1.00000
    367       4.4733      1.00000
    368       4.4807      1.00000
    369       4.6408      1.00000
    370       4.6449      1.00000
    371       4.6498      1.00000
    372       4.7138      1.00000
    373       4.7250      1.00000
    374       4.7325      1.00000
    375       4.7335      1.00000
    376       4.7441      1.00000
    377       4.7663      1.00000
    378       4.7722      1.00000
    379       4.7817      1.00000
    380       4.7917      1.00000
    381       7.6735      1.00000
    382       8.4650      0.00000
    383       8.4680      0.00000
    384       8.4837      0.00000
    385       8.4956      0.00000
    386       8.5512      0.00000
    387       8.5648      0.00000
    388       8.5668      0.00000
    389       8.5714      0.00000
    390       8.5732      0.00000
    391       8.5889      0.00000
    392       8.6232      0.00000
    393       8.6323      0.00000
    394       8.6396      0.00000
    395       8.6441      0.00000
    396       8.6459      0.00000
    397       8.6484      0.00000
    398       8.6542      0.00000
    399       8.6552      0.00000
    400       8.6577      0.00000
    401       8.6583      0.00000
    402       8.6625      0.00000
    403       8.6764      0.00000
    404       8.6781      0.00000
    405       8.6837      0.00000
    406       8.6863      0.00000
    407       8.6985      0.00000
    408       8.7036      0.00000
    409       8.7129      0.00000
    410       8.7146      0.00000
    411       8.7385      0.00000
    412       8.7428      0.00000
    413       8.7498      0.00000
    414       8.7648      0.00000
    415       8.7694      0.00000
    416       8.7704      0.00000
    417       8.7748      0.00000
    418       8.7754      0.00000
    419       8.7759      0.00000
    420       8.7777      0.00000
    421       8.7807      0.00000
    422       8.7841      0.00000
    423       8.7867      0.00000
    424       8.7871      0.00000
    425       8.7903      0.00000
    426       8.7913      0.00000
    427       8.7940      0.00000
    428       8.7946      0.00000
    429       8.7962      0.00000
    430       8.8028      0.00000
    431       8.8105      0.00000
    432       8.8150      0.00000
    433       8.8182      0.00000
    434       8.8230      0.00000
    435       8.8285      0.00000
    436       8.8321      0.00000
    437       8.8409      0.00000
    438       8.8461      0.00000
    439       8.8524      0.00000
    440       8.8581      0.00000
    441       8.8673      0.00000
    442       8.8690      0.00000
    443       8.8760      0.00000
    444       8.8808      0.00000
    445       8.8824      0.00000
    446       8.8867      0.00000
    447       8.8885      0.00000
    448       8.8894      0.00000
    449       8.8963      0.00000
    450       8.9042      0.00000
    451       8.9063      0.00000
    452       8.9311      0.00000
    453       8.9414      0.00000
    454       8.9520      0.00000
    455       8.9568      0.00000
    456       8.9630      0.00000
    457       8.9651      0.00000
    458       8.9676      0.00000
    459       8.9720      0.00000
    460       8.9767      0.00000
    461       8.9777      0.00000
    462       8.9810      0.00000
    463       8.9840      0.00000
    464       8.9897      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.755 -16.332   0.004   0.001   0.010  -0.003  -0.000  -0.007
-16.332   8.077  -0.002  -0.000  -0.005   0.002   0.000   0.004
  0.004  -0.002  10.593   0.003  -0.001  -5.314  -0.002   0.002
  0.001  -0.000   0.003  10.593  -0.001  -0.002  -5.314   0.001
  0.010  -0.005  -0.001  -0.001  10.592   0.002   0.001  -5.314
 -0.003   0.002  -5.314  -0.002   0.002  14.042   0.002  -0.002
 -0.000   0.000  -0.002  -5.314   0.001   0.002  14.042  -0.001
 -0.007   0.004   0.002   0.001  -5.314  -0.002  -0.001  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.002  -0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.000  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000  -0.000  -0.001  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.000  -0.002
  0.001  -0.000  -0.000  -0.006  -0.001   0.000   0.003   0.000
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000
 -0.001   0.000   0.001   0.000  -0.011   0.000  -0.000   0.003
  0.001  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000
 -0.001   0.000   0.001   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.755 -16.332   0.004   0.001   0.010  -0.003  -0.000  -0.007
-16.332   8.077  -0.002  -0.000  -0.005   0.002   0.000   0.004
  0.004  -0.002  10.593   0.003  -0.001  -5.314  -0.002   0.002
  0.001  -0.000   0.003  10.593  -0.001  -0.002  -5.314   0.001
  0.010  -0.005  -0.001  -0.001  10.592   0.002   0.001  -5.314
 -0.003   0.002  -5.314  -0.002   0.002  14.042   0.002  -0.002
 -0.000   0.000  -0.002  -5.314   0.001   0.002  14.042  -0.001
 -0.007   0.004   0.002   0.001  -5.314  -0.002  -0.001  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.002  -0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.000  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000  -0.000  -0.001  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.004   0.002  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.000  -0.002
  0.001  -0.000  -0.000  -0.006  -0.001   0.000   0.003   0.000
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000
 -0.001   0.000   0.001   0.000  -0.011   0.000  -0.000   0.003
  0.001  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000   0.000
 -0.001   0.000   0.001   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.947   0.003  -0.000   0.010  -0.001   0.000  -0.003  -0.009   0.027   0.001  -0.005   0.001  -0.001   0.006   0.000
  0.000   0.003   2.060   0.001  -0.000  -0.082  -0.001   0.000   0.005   0.002   0.001  -0.001   0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   2.060  -0.000  -0.001  -0.083   0.000  -0.001   0.004  -0.002   0.006  -0.001  -0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002  -0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003  -0.001  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000  -0.001  -0.083   0.000   0.001   0.018  -0.000   0.000  -0.002   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001   0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.009   0.005  -0.001   0.002  -0.003   0.000  -0.001   0.771  -0.003   0.000   0.030   0.002   0.151  -0.000   0.000
  0.000   0.027   0.002   0.004  -0.001  -0.001  -0.002   0.001  -0.003   0.769  -0.003  -0.008  -0.001  -0.000   0.151  -0.001
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.003   0.266  -0.008  -0.001   0.000  -0.001   0.048
  0.000  -0.005  -0.001   0.006  -0.000   0.000  -0.003  -0.000   0.030  -0.008  -0.008   0.772   0.001   0.007  -0.001  -0.002
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.002  -0.001  -0.001   0.001   0.267   0.001  -0.000  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.151  -0.000   0.000   0.007   0.001   0.031   0.000   0.000
  0.000   0.006   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.151  -0.001  -0.001  -0.000   0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.048  -0.002  -0.000   0.000  -0.000   0.009
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.007  -0.001  -0.002   0.151   0.000   0.002  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.000
  0.000   0.034   0.254   0.011  -0.004  -0.163  -0.010   0.001   0.036   0.003  -0.005  -0.021   0.015   0.007   0.000  -0.001
  0.000  -0.018  -0.001  -0.005   0.021  -0.000   0.004  -0.027   0.020   0.099   0.009   0.056  -0.016   0.004   0.021   0.002
 -0.002   0.024   0.190  -0.005   0.001  -0.126  -0.006   0.001   0.031  -0.018   0.019  -0.000   0.002   0.006  -0.004   0.003
  0.001  -0.020  -0.011  -0.314  -0.003   0.015   0.205   0.003   0.016  -0.012   0.009  -0.043   0.006   0.003  -0.002   0.001
 -0.001   0.043   0.001  -0.017   0.189   0.001   0.007  -0.126   0.019   0.001   0.031  -0.019   0.003   0.004   0.000   0.006
  0.003  -0.007   0.007   0.007  -0.004   0.001  -0.001  -0.001  -0.014   0.020   0.002   0.005   0.007  -0.003   0.004   0.000
 -0.000  -0.044   0.010  -0.001  -0.241  -0.005  -0.000   0.161   0.000  -0.002   0.006  -0.011   0.022   0.000  -0.000   0.001
 -0.000  -0.038  -0.321  -0.015   0.005   0.185   0.012  -0.001  -0.041  -0.005   0.005   0.023  -0.017  -0.007  -0.000   0.001
 -0.000   0.019   0.002   0.008  -0.029  -0.000  -0.006   0.030  -0.023  -0.110  -0.009  -0.062   0.017  -0.004  -0.022  -0.002
  0.003  -0.027  -0.241   0.004  -0.001   0.143   0.007  -0.001  -0.035   0.020  -0.021   0.000  -0.003  -0.006   0.004  -0.003
 -0.002   0.022   0.016   0.397   0.003  -0.017  -0.233  -0.003  -0.017   0.014  -0.010   0.050  -0.007  -0.004   0.002  -0.002
  0.001  -0.049  -0.000   0.021  -0.241  -0.002  -0.008   0.144  -0.021  -0.001  -0.035   0.020  -0.004  -0.004  -0.000  -0.006
 -0.003   0.007  -0.007  -0.008   0.004  -0.001   0.001   0.001   0.015  -0.022  -0.003  -0.005  -0.008   0.003  -0.004  -0.000
  0.000   0.050  -0.013  -0.000   0.307   0.005   0.001  -0.184   0.000   0.002  -0.006   0.012  -0.024  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.50     10.97
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.951   0.785   9.615
    2        2.032   5.847   0.951   0.785   9.615
    3        2.032   5.847   0.950   0.784   9.613
    4        2.031   5.846   0.940   0.779   9.596
    5        2.030   5.844   0.931   0.774   9.579
    6        2.031   5.845   0.938   0.779   9.593
    7        2.031   5.846   0.943   0.781   9.601
    8        2.031   5.844   0.939   0.780   9.594
    9        2.042   5.840   1.024   0.813   9.719
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.940   0.781   9.595
   12        2.030   5.844   0.930   0.774   9.577
   13        2.031   5.846   0.941   0.779   9.597
   14        2.032   5.847   0.947   0.785   9.611
   15        2.032   5.847   0.947   0.785   9.610
   16        2.030   5.844   0.930   0.774   9.579
   17        2.072   5.813   0.732   1.178   9.795
   18        2.030   5.845   0.934   0.776   9.586
   19        2.032   5.847   0.951   0.785   9.615
   20        2.041   5.838   1.019   0.810   9.708
   21        2.073   5.815   0.741   1.175   9.804
   22        2.032   5.846   0.946   0.785   9.610
   23        2.032   5.847   0.950   0.784   9.614
   24        2.030   5.844   0.930   0.774   9.577
   25        2.032   5.847   0.945   0.785   9.608
   26        2.032   5.847   0.946   0.785   9.610
   27        2.031   5.845   0.938   0.779   9.594
   28        2.030   5.845   0.934   0.776   9.585
   29        2.032   5.847   0.951   0.785   9.615
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.847   0.947   0.786   9.611
   32        2.032   5.846   0.943   0.781   9.602
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.514   0.000   0.000   5.091
   35        1.578   3.511   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.093
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.087
   39        1.577   3.512   0.000   0.000   5.089
   40        1.576   3.507   0.000   0.000   5.083
   41        1.577   3.506   0.000   0.000   5.082
   42        1.578   3.516   0.000   0.000   5.094
   43        1.576   3.506   0.000   0.000   5.083
   44        1.578   3.513   0.000   0.000   5.091
   45        1.577   3.503   0.000   0.000   5.080
   46        1.578   3.508   0.000   0.000   5.085
   47        1.578   3.515   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.079
   51        1.576   3.506   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.505   0.000   0.000   5.081
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.507   0.000   0.000   5.083
   57        1.578   3.508   0.000   0.000   5.085
   58        1.578   3.515   0.000   0.000   5.094
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.092
   61        1.577   3.506   0.000   0.000   5.082
   62        1.576   3.505   0.000   0.000   5.081
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.099
   65        1.577   3.505   0.000   0.000   5.082
   66        1.576   3.503   0.000   0.000   5.079
   67        1.577   3.509   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.072
   69        1.577   3.508   0.000   0.000   5.085
   70        1.578   3.509   0.000   0.000   5.086
   71        1.574   3.483   0.000   0.000   5.057
   72        1.574   3.495   0.000   0.000   5.070
   73        1.577   3.506   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.085
   75        1.577   3.505   0.000   0.000   5.082
   76        1.577   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.098
   78        1.577   3.506   0.000   0.000   5.082
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.081
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.496   0.000   0.000   5.070
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.080
   87        1.577   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.507   0.000   0.000   5.084
   91        1.577   3.505   0.000   0.000   5.082
   92        1.577   3.506   0.000   0.000   5.082
   93        1.577   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.578   3.509   0.000   0.000   5.086
--------------------------------------------------
tot        164.445 407.951  29.886  25.841 628.122



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000  -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.000
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.001  -0.001
    9        0.000  -0.000   0.000   0.001   0.001
   10        0.000  -0.000   0.000   0.001   0.001
   11       -0.000  -0.000   0.000   0.002   0.002
   12        0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.001   0.001
   14        0.000   0.000  -0.001  -0.009  -0.010
   15        0.000   0.000  -0.001  -0.010  -0.010
   16       -0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.019  -0.888  -0.896
   18        0.000  -0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.001   0.001
   21       -0.003  -0.007   0.018   0.879   0.887
   22       -0.000  -0.000   0.001   0.011   0.012
   23        0.000   0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000   0.002   0.003
   25       -0.000  -0.000   0.001   0.011   0.011
   26        0.000   0.000  -0.001  -0.010  -0.010
   27       -0.000   0.000  -0.000  -0.000  -0.000
   28        0.000  -0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.012   0.012
   32        0.000  -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.004
   35       -0.000  -0.000   0.000   0.000  -0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37       -0.000  -0.000   0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.003
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.004
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69        0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000   0.000  -0.000
   72       -0.000  -0.004   0.000   0.000  -0.004
   73       -0.000  -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000   0.000  -0.000
   83       -0.000  -0.004   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.011
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.003   0.000   0.001  -0.002

    CHARGE:  cpu time      0.0756: real time      0.0756
    FORLOC:  cpu time      0.0177: real time      0.0178
    FORHF :  cpu time     54.3292: real time     54.3619
    FORNL :  cpu time      0.6491: real time      0.6503
    STRESS:  cpu time      1.9729: real time      1.9751
    FORCOR:  cpu time      0.2750: real time      0.2750
    FORHAR:  cpu time      0.0268: real time      0.0268
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0014: real time      0.0014

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.00604-18361.93763-18355.18965     4.12207    13.14798   -15.36495
  Hartree  3587.85516  3585.67623  3586.86216     1.37335     5.52660     2.15128
  E(xc)   -2770.20881 -2770.21872 -2770.20947     0.01073     0.03211    -0.13901
  Local   -1467.39360 -1456.70091 -1465.26884    -5.37737   -18.64465    11.08889
  n-local   724.73363   724.98277   724.73589    -0.12320    -0.33567     1.69300
  augment  -572.52579  -572.88257  -572.50345    -0.01136    -0.09497     1.56482
  Kinetic 15511.26984 15510.59616 15511.37826     0.24166     0.65776    -1.49305
  Fock     -982.46979  -981.73622  -982.47935    -0.10351    -0.18557    -1.69604
  -------------------------------------------------------------------------------------
  Total      37.42669    37.95122    37.49764     0.13237     0.10360    -2.19507
  in kB      48.52078    49.20078    48.61275     0.17161     0.13431    -2.84574
  external pressure =       48.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.162E+01 -.144E+02 -.118E+02   -.199E+01 0.143E+02 0.118E+02   0.309E+00 0.132E+00 0.332E-01   -.964E-04 -.146E-03 0.181E-03
   0.127E+02 0.224E+01 -.121E+02   -.127E+02 -.164E+01 0.121E+02   -.551E-01 -.476E+00 0.769E-01   0.703E-03 0.139E-03 0.216E-03
   0.123E+02 -.154E+02 -.356E+01   -.123E+02 0.152E+02 0.403E+01   -.329E-01 0.185E+00 -.299E+00   0.340E-03 -.249E-03 -.293E-03
   -.451E+01 -.723E+01 -.570E+01   0.450E+01 0.705E+01 0.569E+01   -.207E-01 0.147E+00 0.982E-02   0.267E-03 0.170E-03 0.810E-04
   -.371E+02 -.387E+02 -.460E+02   0.365E+02 0.386E+02 0.456E+02   0.543E+00 0.529E-01 0.234E+00   -.100E-02 -.497E-03 -.275E-03
   0.436E+02 0.374E+02 -.440E+02   -.431E+02 -.365E+02 0.438E+02   -.279E+00 -.663E+00 0.231E+00   0.395E-03 0.667E-03 -.237E-03
   0.602E+01 0.335E+01 -.531E+01   -.607E+01 -.359E+01 0.529E+01   -.176E-01 0.146E+00 0.107E-01   0.349E-03 -.274E-03 0.122E-03
   -.409E+02 -.469E+02 -.426E+02   0.402E+02 0.460E+02 0.419E+02   0.578E+00 0.683E+00 0.596E+00   -.519E-03 -.294E-03 -.348E-03
   0.117E+03 -.111E+03 -.118E+03   -.116E+03 0.110E+03 0.117E+03   -.109E+01 0.755E+00 0.102E+01   0.642E-03 -.580E-03 -.535E-03
   0.434E+02 0.390E+02 -.435E+02   -.432E+02 -.381E+02 0.431E+02   -.178E+00 -.703E+00 0.252E+00   0.344E-03 0.497E-03 -.111E-04
   0.404E+02 -.482E+02 0.408E+02   -.396E+02 0.474E+02 -.400E+02   -.547E+00 0.743E+00 -.588E+00   0.135E-03 -.603E-03 -.164E-03
   0.475E+02 -.391E+02 0.366E+02   -.472E+02 0.390E+02 -.359E+02   -.255E+00 0.907E-01 -.520E+00   0.209E-03 0.255E-03 -.102E-03
   0.531E+01 -.710E+01 0.550E+01   -.539E+01 0.691E+01 -.555E+01   0.371E-01 0.131E+00 0.221E-01   0.565E-03 -.176E-03 -.836E-04
   -.200E+02 0.227E+01 -.193E+02   0.202E+02 -.246E+01 0.196E+02   -.230E+00 0.181E+00 -.261E+00   -.109E-03 -.597E-04 0.184E-03
   0.175E+00 0.197E+02 -.183E+02   0.276E+00 -.202E+02 0.186E+02   -.339E+00 0.275E+00 -.277E+00   -.329E-03 0.110E-03 0.841E-04
   -.457E+02 -.403E+02 -.400E+02   0.454E+02 0.401E+02 0.393E+02   0.230E+00 0.866E-01 0.586E+00   -.945E-04 -.103E-03 -.591E-03
   -.114E+03 0.117E+03 -.117E+03   0.114E+03 -.117E+03 0.118E+03   0.167E+00 -.347E+00 0.235E+00   -.820E-03 -.276E-03 0.179E-03
   0.371E+02 0.434E+02 -.385E+02   -.369E+02 -.438E+02 0.383E+02   -.947E-01 0.352E+00 0.132E+00   0.164E-03 -.212E-03 0.327E-03
   -.128E+02 -.139E+02 0.152E+01   0.127E+02 0.138E+02 -.192E+01   0.813E-01 0.114E+00 0.338E+00   0.102E-03 -.136E-03 -.119E-03
   -.122E+03 -.118E+03 0.120E+03   0.121E+03 0.117E+03 -.118E+03   0.118E+01 0.915E+00 -.113E+01   -.821E-03 0.328E-04 0.335E-03
   0.115E+03 0.114E+03 0.113E+03   -.115E+03 -.115E+03 -.114E+03   -.186E+00 -.286E+00 -.157E+00   0.138E-02 0.204E-02 0.154E-02
   0.196E+02 0.182E+02 -.754E-01   -.199E+02 -.185E+02 -.306E+00   0.245E+00 0.285E+00 0.323E+00   -.110E-03 -.613E-03 -.209E-04
   -.328E+01 -.138E+02 0.143E+02   0.370E+01 0.137E+02 -.143E+02   -.293E+00 0.127E+00 -.670E-01   -.543E-03 -.690E-04 0.276E-03
   0.362E+02 -.409E+02 0.477E+02   -.355E+02 0.408E+02 -.475E+02   -.485E+00 0.114E+00 -.240E+00   -.457E-04 0.253E-03 -.662E-04
   0.213E+02 0.364E+01 0.208E+02   -.216E+02 -.383E+01 -.211E+02   0.197E+00 0.154E+00 0.214E+00   0.926E-05 0.582E-03 -.148E-03
   -.188E+02 0.183E+02 -.104E+01   0.191E+02 -.188E+02 0.148E+01   -.279E+00 0.324E+00 -.308E+00   0.899E-04 -.165E-03 -.230E-03
   -.449E+02 0.397E+02 0.443E+02   0.447E+02 -.387E+02 -.439E+02   0.204E+00 -.729E+00 -.283E+00   -.735E-04 0.390E-03 0.133E-03
   -.383E+02 0.441E+02 0.376E+02   0.380E+02 -.445E+02 -.374E+02   0.163E+00 0.338E+00 -.113E+00   0.936E-04 -.429E-03 0.671E-04
   -.121E+02 0.689E+00 0.120E+02   0.120E+02 -.182E+00 -.120E+02   0.572E-01 -.411E+00 0.128E-02   0.273E-03 0.191E-03 0.408E-03
   -.429E+02 0.386E+02 0.459E+02   0.426E+02 -.376E+02 -.457E+02   0.254E+00 -.696E+00 -.214E+00   -.243E-03 0.261E-03 0.988E-04
   -.195E+00 0.187E+02 0.199E+02   -.207E+00 -.191E+02 -.202E+02   0.322E+00 0.287E+00 0.251E+00   0.138E-03 -.749E-03 -.293E-03
   -.519E+01 0.336E+01 0.574E+01   0.522E+01 -.363E+01 -.584E+01   -.194E-01 0.170E+00 0.168E-01   -.654E-04 0.241E-04 0.585E-04
   -.355E+01 -.364E+01 0.555E-01   0.399E+01 0.374E+01 -.490E-01   -.315E+00 -.931E-01 -.170E-01   -.149E-03 0.349E-03 -.532E-04
   -.412E+02 0.399E+02 0.668E+01   0.420E+02 -.405E+02 -.675E+01   -.650E+00 0.495E+00 -.185E-01   -.189E-03 0.271E-04 0.345E-03
   -.307E+02 -.153E+02 0.295E+02   0.309E+02 0.166E+02 -.296E+02   -.158E+00 -.120E+01 0.880E-01   -.590E-04 0.177E-03 0.228E-03
   0.406E+02 0.398E+02 -.636E+01   -.415E+02 -.404E+02 0.642E+01   0.752E+00 0.603E+00 -.304E-01   -.274E-03 -.125E-03 0.402E-03
   0.978E+00 0.278E+01 -.207E+00   -.106E+01 -.302E+01 0.266E+00   0.721E-01 0.166E+00 -.719E-01   -.285E-04 -.113E-03 -.102E-03
   -.287E+02 -.293E+02 0.111E+02   0.287E+02 0.295E+02 -.120E+02   0.622E-01 -.185E+00 0.814E+00   -.182E-03 0.170E-04 -.303E-03
   0.381E+02 -.840E+01 0.388E+02   -.386E+02 0.859E+01 -.395E+02   0.518E+00 -.147E+00 0.601E+00   -.240E-03 0.703E-03 -.167E-03
   0.676E+01 0.584E+01 0.860E+01   -.725E+01 -.549E+01 -.856E+01   0.384E+00 -.339E+00 -.796E-01   -.146E-03 0.526E-04 -.130E-03
   -.637E+01 -.131E+01 0.888E+01   0.616E+01 0.166E+01 -.900E+01   0.196E+00 -.333E+00 0.895E-01   -.135E-03 0.436E-04 0.123E-03
   -.162E+01 -.512E+01 0.116E+00   0.182E+01 0.566E+01 -.468E-01   -.161E+00 -.519E+00 -.702E-01   0.139E-03 -.263E-04 0.126E-03
   -.777E+01 0.604E+01 -.570E+01   0.763E+01 -.577E+01 0.613E+01   0.135E+00 -.253E+00 -.372E+00   -.837E-04 0.928E-04 0.240E-03
   -.416E+02 -.102E+02 -.400E+02   0.425E+02 0.106E+02 0.407E+02   -.745E+00 -.294E+00 -.601E+00   -.439E-03 -.360E-03 -.273E-03
   0.145E+01 0.565E+01 0.291E+00   -.160E+01 -.686E+01 -.365E+00   0.147E+00 0.106E+01 0.354E-01   -.481E-04 -.605E-03 -.102E-03
   0.275E+02 -.267E+02 -.126E+02   -.274E+02 0.266E+02 0.136E+02   -.776E-01 0.652E-01 -.898E+00   0.197E-03 -.259E-03 -.144E-03
   -.492E+01 0.393E+02 0.408E+02   0.488E+01 -.398E+02 -.417E+02   0.479E-01 0.508E+00 0.754E+00   0.433E-03 -.328E-03 -.129E-03
   0.939E+01 0.796E+01 0.746E+01   -.952E+01 -.871E+01 -.732E+01   0.108E+00 0.640E+00 -.121E+00   0.307E-04 -.470E-03 -.213E-03
   -.238E+01 -.888E+01 0.667E+01   0.297E+01 0.905E+01 -.660E+01   -.512E+00 -.147E+00 -.396E-02   0.237E-03 0.141E-04 -.212E-04
   -.136E+01 -.377E+01 0.997E+00   0.152E+01 0.389E+01 -.103E+01   -.158E+00 -.102E+00 0.694E-02   -.173E-03 0.289E-03 -.258E-03
   0.956E+01 0.734E+01 0.610E+01   -.966E+01 -.720E+01 -.651E+01   0.568E-01 -.142E+00 0.318E+00   0.517E-04 -.405E-04 -.912E-04
   0.208E+01 -.158E+01 -.148E+00   -.230E+01 0.169E+01 0.178E+00   0.209E+00 -.942E-01 -.753E-02   0.227E-03 0.488E-04 0.357E-04
   -.634E+01 -.919E+01 0.222E+01   0.625E+01 0.937E+01 -.275E+01   0.314E-01 -.162E+00 0.515E+00   -.166E-03 0.738E-04 0.143E-03
   0.265E+02 -.131E+02 -.280E+02   -.263E+02 0.141E+02 0.280E+02   -.162E+00 -.953E+00 0.568E-01   0.487E-03 0.246E-03 -.205E-04
   -.494E+01 0.685E+01 -.951E+01   0.531E+01 -.668E+01 0.952E+01   -.338E+00 -.161E+00 0.106E-01   0.248E-04 -.262E-05 0.601E-04
   -.508E+01 0.693E+01 -.775E+01   0.472E+01 -.756E+01 0.764E+01   0.294E+00 0.552E+00 0.876E-01   0.137E-04 0.177E-03 0.206E-05
   -.110E+02 -.287E+02 0.293E+02   0.119E+02 0.289E+02 -.293E+02   -.861E+00 -.904E-01 -.276E-02   -.166E-03 -.476E-04 0.766E-04
   0.159E+01 0.318E+01 0.118E+01   -.173E+01 -.344E+01 -.127E+01   0.921E-01 0.182E+00 0.722E-01   -.213E-03 -.911E-04 0.798E-04
   0.710E+01 -.769E+01 -.283E+01   -.714E+01 0.774E+01 0.350E+01   0.572E-01 -.418E-01 -.537E+00   0.271E-03 0.532E-05 0.473E-04
   0.612E+01 0.410E+02 -.399E+02   -.615E+01 -.417E+02 0.406E+02   0.833E-02 0.633E+00 -.617E+00   0.275E-03 0.241E-03 -.725E-04
   0.948E+01 0.327E+00 -.781E+01   -.976E+01 -.153E+00 0.781E+01   0.236E+00 -.127E+00 0.221E-01   0.169E-03 -.117E-03 0.247E-04
   0.236E+01 -.771E+01 -.749E+01   -.288E+01 0.781E+01 0.751E+01   0.457E+00 -.943E-01 -.718E-02   0.267E-03 0.492E-05 -.377E-03
   0.111E+02 -.272E+02 -.278E+02   -.120E+02 0.273E+02 0.277E+02   0.736E+00 -.496E-01 0.699E-01   -.383E-03 -.336E-03 -.118E-03
   0.355E+00 -.130E+01 -.236E+01   0.129E+01 -.233E+00 0.900E+00   -.142E+01 0.136E+01 0.130E+01   0.292E-03 -.159E-03 -.182E-03
   -.155E+01 -.259E+01 -.186E+02   0.130E+01 0.271E+01 0.188E+02   0.244E+00 -.136E+00 -.167E+00   0.194E-03 0.102E-03 -.711E-04
   0.166E+01 -.172E+02 -.136E+01   -.187E+01 0.175E+02 0.152E+01   0.180E+00 -.223E+00 -.131E+00   0.322E-03 0.487E-04 -.379E-03
   -.131E+02 -.173E+02 -.148E+02   0.127E+02 0.173E+02 0.145E+02   0.388E+00 0.228E-01 0.241E+00   -.247E-03 -.189E-03 -.282E-03
   0.205E+02 -.216E+02 -.801E+02   -.217E+02 0.227E+02 0.802E+02   0.104E+01 -.960E+00 0.461E-02   -.528E-04 -.305E-04 -.404E-03
   0.187E+02 0.123E+02 -.177E+02   -.187E+02 -.117E+02 0.176E+02   -.115E-01 -.530E+00 0.103E+00   0.181E-03 -.177E-04 0.120E-03
   -.373E+01 0.300E+01 0.889E-01   0.402E+01 -.330E+01 -.432E+00   -.213E+00 0.253E+00 0.319E+00   0.314E-03 0.720E-04 -.190E-03
   0.354E+00 -.754E+02 -.188E+01   -.359E+00 0.746E+02 0.197E+01   -.176E-01 0.693E+00 -.687E-01   -.257E-03 -.569E-03 -.607E-04
   0.813E+02 -.213E+02 -.188E+02   -.814E+02 0.225E+02 0.199E+02   0.128E+00 -.103E+01 -.993E+00   0.322E-03 0.531E-03 0.415E-03
   -.255E+00 0.176E+02 0.116E+01   0.262E+00 -.177E+02 -.131E+01   -.140E-01 0.675E-02 0.119E+00   -.188E-03 0.461E-04 0.999E-04
   0.140E+02 -.180E+02 0.129E+02   -.136E+02 0.180E+02 -.123E+02   -.331E+00 -.450E-02 -.479E+00   0.111E-03 -.111E-03 -.576E-04
   0.537E+01 -.397E+00 0.175E+02   -.564E+01 0.233E+00 -.177E+02   0.237E+00 0.134E+00 0.149E+00   0.119E-03 0.255E-03 0.987E-04
   0.311E+00 0.517E+01 -.481E+00   -.367E+00 -.603E+01 0.572E+00   0.564E-01 0.732E+00 -.435E-01   0.349E-03 0.177E-04 0.564E-04
   -.177E+02 0.179E+02 -.159E+02   0.171E+02 -.174E+02 0.152E+02   0.496E+00 -.440E+00 0.643E+00   -.274E-03 0.190E-03 -.570E-04
   0.715E+00 0.224E+01 -.184E+02   -.606E+00 -.215E+01 0.186E+02   -.148E+00 -.122E+00 -.164E+00   -.278E-03 -.133E-04 0.209E-03
   -.783E+02 -.212E+02 0.191E+02   0.782E+02 0.223E+02 -.203E+02   0.140E+00 -.989E+00 0.997E+00   -.454E-03 0.800E-05 0.162E-03
   0.778E+00 0.889E+02 0.439E+00   -.750E+00 -.901E+02 -.471E+00   -.441E-01 0.104E+01 0.780E-02   0.514E-03 0.245E-03 0.641E-03
   0.166E+02 0.257E+01 -.226E+01   -.167E+02 -.247E+01 0.230E+01   0.205E-01 -.175E+00 -.937E-02   -.431E-04 -.448E-03 0.915E-04
   -.148E+01 0.136E+01 0.500E+00   -.168E+00 -.335E+01 0.130E+01   0.148E+01 0.176E+01 -.156E+01   -.181E-03 0.180E-03 0.301E-05
   -.166E+02 -.204E+02 0.811E+02   0.176E+02 0.215E+02 -.812E+02   -.864E+00 -.100E+01 0.703E-01   -.182E-04 0.578E-03 0.188E-03
   0.147E+02 0.161E+02 0.162E+02   -.139E+02 -.154E+02 -.156E+02   -.700E+00 -.567E+00 -.545E+00   -.239E-03 -.295E-03 -.457E-03
   0.396E+00 0.346E+01 -.852E+00   -.339E+00 -.382E+01 0.128E+01   -.647E-01 0.292E+00 -.371E+00   -.551E-05 -.210E-03 -.393E-05
   0.538E+00 -.181E+02 -.108E+01   -.605E+00 0.185E+02 0.124E+01   0.306E-01 -.297E+00 -.994E-01   -.286E-03 -.177E-04 0.117E-03
   0.188E+02 -.239E+01 0.542E+01   -.190E+02 0.246E+01 -.560E+01   0.253E+00 -.849E-01 0.113E+00   0.144E-03 0.371E-03 -.373E-04
   -.105E+01 0.381E+01 0.604E+00   0.115E+01 -.392E+01 -.671E+00   -.713E-01 0.648E-01 0.577E-01   0.884E-04 0.655E-04 -.763E-04
   -.193E+02 0.292E+01 0.198E+01   0.197E+02 -.292E+01 -.202E+01   -.272E+00 -.335E-02 -.179E-01   0.292E-04 -.905E-04 -.202E-03
   -.195E+02 0.162E+02 0.196E+02   0.197E+02 -.160E+02 -.197E+02   -.665E-01 -.198E+00 0.128E+00   -.213E-04 0.467E-04 0.185E-03
   -.240E+01 0.277E+01 0.182E+02   0.253E+01 -.275E+01 -.184E+02   -.117E+00 -.502E-01 0.144E+00   0.562E-04 -.389E-03 -.825E-04
   -.162E+02 -.453E+00 -.209E+01   0.162E+02 0.354E+00 0.199E+01   -.425E-02 0.348E-01 0.747E-01   -.252E-03 -.666E-04 0.233E-03
   0.727E-01 0.169E+02 0.508E+00   -.872E-01 -.168E+02 -.572E+00   -.130E-01 -.845E-01 0.433E-01   0.119E-04 0.552E-04 -.252E-04
   -.260E+01 0.221E+01 0.198E+01   0.319E+01 -.241E+01 -.207E+01   -.505E+00 0.154E+00 0.712E-01   0.175E-03 -.183E-03 -.430E-04
   -.150E+01 0.431E+01 -.171E+01   0.138E+01 -.475E+01 0.179E+01   0.120E+00 0.354E+00 -.277E-01   -.188E-03 0.132E-03 0.246E-03
 -----------------------------------------------------------------------------------------------
   -.568E+00 -.442E+01 -.136E+00   -.391E-13 -.311E-13 -.375E-12   0.567E+00 0.187E+01 0.115E+00   0.132E-02 -.225E-03 0.393E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37749      0.01047     -0.03521         0.024437      0.010631     -0.013282
      8.08044      2.72295     -0.04133        -0.082373     -0.018725      0.046691
      8.08017      0.00814      2.65593        -0.068751      0.070054      0.084656
      0.01971      0.03157     10.71777        -0.038621      0.001576      0.003699
      2.68822      2.71573     -0.00086         0.075209     -0.024827     -0.007332
      5.38174      5.40195      0.00037         0.044913      0.046625      0.013987
      8.06506      8.07428     10.72087        -0.078444     -0.047321      0.000375
      2.68669      0.04476      2.66571         0.033250      0.045324      0.044810
      5.47586      2.63015      2.56296         0.053238     -0.023690      0.035735
      8.05047      5.40580      2.67091        -0.027583      0.010864     -0.037062
      5.37515      0.04281      5.35351         0.056136      0.092143      0.023506
      8.04117      2.71791      5.34684        -0.042819     -0.040472     -0.006491
      8.05302      0.03433      8.02075        -0.032458     -0.021428     -0.020523
      0.00688      5.39752     -0.00387        -0.034729      0.058560     -0.022391
      2.70359      8.08847      0.00012         0.007969     -0.069418     -0.045333
      0.01011      2.71564      2.66456        -0.025399     -0.014101      0.083016
      2.63568      5.47011      2.63037        -0.052382      0.055634      0.009835
      5.37717      8.08328      2.67713         0.054715      0.012309     -0.047181
     -0.01239      0.01629      5.34621        -0.015729     -0.008723      0.043164
      2.58184      2.63715      5.45680         0.060707     -0.027213      0.041481
      5.43273      5.48055      5.42949        -0.038486     -0.041694     -0.035796
      8.06134      8.09027      5.34765         0.009592      0.006364      0.039682
      2.69266      0.01303      8.05852         0.039297      0.018588     -0.058044
      5.36992      2.71591      8.02850         0.035312     -0.021165     -0.039347
      8.06438      5.40055      8.04941        -0.051685      0.019640     -0.012037
      0.00772      8.08553      2.68478        -0.017413     -0.059826      0.042572
     -0.00097      5.40776      5.37195         0.072401      0.059703     -0.001764
      2.68640      8.08650      5.36996        -0.045922     -0.036128      0.042658
     -0.01178      2.72688      8.05278        -0.008266     -0.024046     -0.025855
      2.68359      5.40708      8.05466        -0.013890      0.061972     -0.088424
      5.36844      8.08587      8.05087         0.019019     -0.000865     -0.000856
      0.01046      8.07986      8.04723         0.001305     -0.049689     -0.077453
      9.37061      4.05257      4.01231         0.077989      0.016075     -0.009076
      1.28026      6.78940      4.07345         0.037199      0.023815     -0.077504
      1.30855      4.04623      6.74797         0.009177     -0.043354     -0.018132
      6.78206      6.79353      3.98203         0.004312      0.033572      0.015609
      9.39738      9.42437      4.00718         0.003231     -0.032502     -0.018230
      1.32836      1.33284      4.03337         0.032180      0.039671      0.004596
      6.76701      4.02686      6.75549         0.012364      0.020927      0.002579
      9.41607      6.74179      6.70714        -0.040470     -0.039326     -0.050280
      1.34780      9.41607      6.70750         0.009231     -0.017278     -0.019388
      9.39846      4.06623      9.37706         0.022612     -0.044487     -0.004621
      1.35678      6.73999      9.37950         0.008116     -0.016888      0.003693
      1.29721      4.02163      1.29305         0.033717      0.028802     -0.012202
      4.02934      9.51618      4.01989         0.012969      0.009563     -0.025000
      6.73972      1.33390      3.96461        -0.013486      0.027058      0.017775
      3.98862      6.79073      6.78052         0.011145      0.039410      0.009773
      6.71112      9.45608      6.68474        -0.014494     -0.011990     -0.009711
      9.36803      1.37928      6.67423         0.009081      0.001878      0.063807
      4.03102      4.04707      9.39138        -0.010451      0.014397     -0.022687
      6.71982      6.73407      9.40802        -0.033308     -0.018359     -0.038582
      9.39885      9.43222      9.37183         0.023704      0.009843      0.027997
      1.36159      1.37878      9.39308        -0.056988     -0.002339      0.061280
      6.75850      4.03429      1.29799        -0.007797     -0.005877     -0.014028
      9.38546      6.73274      1.33970        -0.016242     -0.007480      0.023468
      1.36628      9.45132      1.34407        -0.026722      0.012615     -0.018518
      4.00113      1.33276      6.71121        -0.026523      0.047727     -0.015063
      4.03437      9.41828      9.38836        -0.028895     -0.027481     -0.009968
      6.71635      1.37474      9.33157         0.018593      0.009881      0.050148
      4.07123      6.79178      1.28489        -0.004895      0.013033     -0.015288
      6.72464      9.39967      1.32317        -0.009145      0.040897      0.019581
      9.42582      1.37447      1.31678         0.005760     -0.009739      0.000208
      4.05984      1.33371      1.30235        -0.021581      0.007238      0.003730
      6.74890      1.34072      1.27419         0.017037      0.031944      0.030708
      9.39382      4.05251      1.33128         0.039566     -0.020617      0.005466
      9.40021      1.37550      3.99683         0.003722     -0.027897      0.011762
      1.37299      1.37645      1.34671        -0.012961      0.015920     -0.005963
      4.08288      4.00573      1.44818        -0.023056      0.052789      0.011351
      6.72091      6.71683      1.33532        -0.062869     -0.010804      0.025377
      9.40860      9.42016      1.32086         0.045358      0.001749      0.016276
      4.02885      1.63915      4.00749        -0.021991      0.045424      0.021547
      6.57188      4.00931      3.96957         0.055211      0.021683     -0.036186
      9.39719      6.73077      4.02182        -0.004162     -0.018338     -0.004004
      6.68485      1.38258      6.65358         0.004267      0.014167      0.032400
      9.39883      4.05604      6.68801        -0.000287      0.005630      0.034549
      9.40458      1.38048      9.36207         0.013660     -0.016889      0.045095
      1.30751      6.78758      1.30583         0.043931      0.004110     -0.002105
      4.04270      9.43557      1.34110        -0.059641     -0.041702     -0.009345
      1.43692      4.00606      4.07633         0.057421      0.026610     -0.021838
      4.03354      6.77041      4.03136        -0.020660      0.034621     -0.019880
      6.71175      9.44138      4.00802        -0.000669     -0.095758      0.033917
      1.31081      1.35217      6.72260         0.034394      0.040374      0.003085
      3.97929      4.01006      6.59586        -0.028672     -0.010278     -0.026443
      6.75831      6.79338      6.74865        -0.004268      0.016734     -0.006796
      9.39911      9.42586      6.69029        -0.013518     -0.010627      0.000303
      4.03887      1.36957      9.37101        -0.028001     -0.009045      0.049470
      6.70828      4.05270      9.39220         0.012392     -0.011426     -0.050876
      9.40320      6.74900      9.38785         0.021922     -0.035245      0.004642
      1.35233      9.42903      4.02085         0.004697     -0.000775     -0.059881
      1.34204      6.72869      6.71608         0.027759     -0.048016     -0.032386
      4.03988      9.43171      6.70177        -0.001826     -0.024623     -0.017453
      1.35330      4.06025      9.39123        -0.016142     -0.046865     -0.007831
      4.03927      6.72705      9.39783        -0.022955     -0.015261     -0.008658
      6.71923      9.42170      9.37293         0.001148     -0.010693     -0.005707
      1.35099      9.42577      9.38739         0.006264     -0.016852      0.046741
 -----------------------------------------------------------------------------------
    total drift:                                0.089505     -0.458504      0.011785


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.23891011 eV

  energy  without entropy=    -1021.23891011  energy(sigma->0) =    -1021.23891011

 d Force = 0.2057849E-02[ 0.403E-03, 0.371E-02]  d Energy = 0.2113151E-02-0.553E-04
 d Force = 0.5058765E+00[ 0.473E+00, 0.538E+00]  d Ewald  = 0.5058763E+00 0.239E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9636: real time      3.9656


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0350: real time      0.2862
    FEWALD:  cpu time      0.0058: real time      0.0058

 real space projection operators:
  total allocation   :      64514.44 KBytes
  max/ min on nodes  :       4801.31       3675.75

    ORTHCH:  cpu time      0.2120: real time      0.2128
     LOOP+:  cpu time    439.7931: real time    440.4807


--------------------------------------- Ionic step       42  -------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2716: real time      0.2719
    SETDIJ:  cpu time      3.7642: real time      3.7661
     EDDAV:  cpu time     25.9078: real time     25.9254
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0799: real time      0.0799
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.0257: real time     30.0453

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1153303E+00  (-0.7133334E+00)
 number of electron     762.0000025 magnetization       0.0000000
 augmentation part      -16.2559951 magnetization      -0.0017936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.82137620
  -exchange      EXHF   =      2069.61550669
  -V(xc)+E(xc)   XCENC  =      1528.30767666
  PAW double counting   =     61011.09865755   -60403.21485559
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4689.95009656
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.12357888 eV

  energy without entropy =    -1021.12357888  energy(sigma->0) =    -1021.12357888
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2950
    SETDIJ:  cpu time      3.7035: real time      3.7053
     EDDAV:  cpu time     27.3797: real time     27.3996
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0797: real time      0.0797
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4460: real time     31.4818

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1158532E+00  (-0.5444369E-01)
 number of electron     762.0000028 magnetization       0.0000001
 augmentation part      -16.2543574 magnetization      -0.0012755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.65785640
  -exchange      EXHF   =      2069.61335680
  -V(xc)+E(xc)   XCENC  =      1528.29934142
  PAW double counting   =     61012.34816885   -60404.45662039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.22673095
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23943209 eV

  energy without entropy =    -1021.23943209  energy(sigma->0) =    -1021.23943209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2957
    SETDIJ:  cpu time      3.7002: real time      3.7021
     EDDAV:  cpu time     27.9988: real time     28.0186
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0583: real time     32.0956

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.9240557E-02  (-0.5089929E-02)
 number of electron     762.0000030 magnetization       0.0000000
 augmentation part      -16.2517119 magnetization      -0.0003536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.78453342
  -exchange      EXHF   =      2069.65551836
  -V(xc)+E(xc)   XCENC  =      1528.30690460
  PAW double counting   =     61012.23486881   -60404.34181334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16052624
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24867265 eV

  energy without entropy =    -1021.24867265  energy(sigma->0) =    -1021.24867265
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2957
    SETDIJ:  cpu time      3.7040: real time      3.7055
     EDDAV:  cpu time     28.1890: real time     28.2134
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0786
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2515: real time     32.2952

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.2970515E-03  (-0.1079873E-02)
 number of electron     762.0000031 magnetization       0.0000001
 augmentation part      -16.2525337 magnetization       0.0001468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.81510674
  -exchange      EXHF   =      2069.63097172
  -V(xc)+E(xc)   XCENC  =      1528.30671258
  PAW double counting   =     61011.80540298   -60403.91713990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.10012483
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24837560 eV

  energy without entropy =    -1021.24837560  energy(sigma->0) =    -1021.24837560
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2950
    SETDIJ:  cpu time      3.7088: real time      3.7111
     EDDAV:  cpu time     27.8750: real time     27.8950
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.9417: real time     31.9807

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1715642E-03  (-0.4362142E-03)
 number of electron     762.0000031 magnetization       0.0000001
 augmentation part      -16.2539348 magnetization       0.0001576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.81083168
  -exchange      EXHF   =      2069.62695765
  -V(xc)+E(xc)   XCENC  =      1528.30619757
  PAW double counting   =     61011.52325916   -60403.63580826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09923018
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24854716 eV

  energy without entropy =    -1021.24854716  energy(sigma->0) =    -1021.24854716
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2953
    SETDIJ:  cpu time      3.6971: real time      3.6990
     EDDAV:  cpu time     28.1401: real time     28.1594
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2115: real time     32.2328

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.5769371E-04  (-0.1588275E-03)
 number of electron     762.0000031 magnetization       0.0000001
 augmentation part      -16.2538341 magnetization       0.0001086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.81463441
  -exchange      EXHF   =      2069.63254721
  -V(xc)+E(xc)   XCENC  =      1528.30746073
  PAW double counting   =     61011.26933621   -60403.37860073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.10562246
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24860485 eV

  energy without entropy =    -1021.24860485  energy(sigma->0) =    -1021.24860485
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2952
    SETDIJ:  cpu time      3.7093: real time      3.7113
     EDDAV:  cpu time     28.1763: real time     28.1974
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2453: real time     32.2828

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.4577450E-04  (-0.6187213E-04)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.2540665 magnetization       0.0000272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.79273564
  -exchange      EXHF   =      2069.62590887
  -V(xc)+E(xc)   XCENC  =      1528.30667635
  PAW double counting   =     61011.14571127   -60403.25377749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12134257
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24865063 eV

  energy without entropy =    -1021.24865063  energy(sigma->0) =    -1021.24865063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2958
    SETDIJ:  cpu time      3.7021: real time      3.7040
     EDDAV:  cpu time     28.1689: real time     28.1905
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2328: real time     32.2695

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) :-0.1622605E-04  (-0.2417277E-04)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.2539431 magnetization       0.0000546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.79159372
  -exchange      EXHF   =      2069.62984406
  -V(xc)+E(xc)   XCENC  =      1528.30704800
  PAW double counting   =     61011.05311792   -60403.16003180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.12795990
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24866685 eV

  energy without entropy =    -1021.24866685  energy(sigma->0) =    -1021.24866685
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2959
    SETDIJ:  cpu time      3.7077: real time      3.7093
     EDDAV:  cpu time     28.1679: real time     28.1889
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2348: real time     32.2742

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.9077787E-05  (-0.1085400E-04)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.2540728 magnetization       0.0001208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.78513168
  -exchange      EXHF   =      2069.62808423
  -V(xc)+E(xc)   XCENC  =      1528.30675598
  PAW double counting   =     61011.00308513   -60403.10972132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13265686
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24867593 eV

  energy without entropy =    -1021.24867593  energy(sigma->0) =    -1021.24867593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2957
    SETDIJ:  cpu time      3.7008: real time      3.7028
     EDDAV:  cpu time     27.3382: real time     27.3575
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3993: real time     31.4351

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.4055814E-05  (-0.4768145E-05)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.2540339 magnetization       0.0001734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.78667307
  -exchange      EXHF   =      2069.63010177
  -V(xc)+E(xc)   XCENC  =      1528.30698916
  PAW double counting   =     61010.97620810   -60403.08240826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13380627
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24867999 eV

  energy without entropy =    -1021.24867999  energy(sigma->0) =    -1021.24867999
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2966: real time      0.2967
    SETDIJ:  cpu time      3.7130: real time      3.7149
     EDDAV:  cpu time     26.7869: real time     26.8059
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.8765: real time     30.8974

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.2701275E-05  (-0.2474363E-05)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.2540671 magnetization       0.0001977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.78489772
  -exchange      EXHF   =      2069.62901107
  -V(xc)+E(xc)   XCENC  =      1528.30686632
  PAW double counting   =     61010.95161447   -60403.05758290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13460252
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24868269 eV

  energy without entropy =    -1021.24868269  energy(sigma->0) =    -1021.24868269
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2853: real time      0.3021
    SETDIJ:  cpu time      3.7032: real time      3.7051
     EDDAV:  cpu time     26.4858: real time     26.5006
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0783
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.5541: real time     30.5881

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.1823740E-05  (-0.1419563E-05)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.2541233 magnetization       0.0002195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.78267413
  -exchange      EXHF   =      2069.62887316
  -V(xc)+E(xc)   XCENC  =      1528.30676825
  PAW double counting   =     61010.94628112   -60403.05205755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13678395
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24868451 eV

  energy without entropy =    -1021.24868451  energy(sigma->0) =    -1021.24868451
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.6941: real time      3.6953
     EDDAV:  cpu time     25.3597: real time     25.3750
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.4283: real time     29.4450

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1361492E-05  (-0.8329891E-06)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.2541326 magnetization       0.0002357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.78187413
  -exchange      EXHF   =      2069.62911482
  -V(xc)+E(xc)   XCENC  =      1528.30675819
  PAW double counting   =     61010.93775082   -60403.04325061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13809355
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24868587 eV

  energy without entropy =    -1021.24868587  energy(sigma->0) =    -1021.24868587
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2968
    SETDIJ:  cpu time      3.6967: real time      3.6983
     EDDAV:  cpu time     25.2309: real time     25.2471
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.2881: real time     29.3216

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1252591E-05  (-0.7022225E-06)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.2541419 magnetization       0.0002480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.78124700
  -exchange      EXHF   =      2069.62911694
  -V(xc)+E(xc)   XCENC  =      1528.30676100
  PAW double counting   =     61010.93176719   -60403.03709184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13890201
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24868713 eV

  energy without entropy =    -1021.24868713  energy(sigma->0) =    -1021.24868713
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2841: real time      0.2961
    SETDIJ:  cpu time      3.6975: real time      3.6989
     EDDAV:  cpu time     25.1503: real time     25.1672
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0780
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.2113: real time     29.2422

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1193158E-05  (-0.6422696E-06)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.2541468 magnetization       0.0002616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.78079658
  -exchange      EXHF   =      2069.62914316
  -V(xc)+E(xc)   XCENC  =      1528.30676371
  PAW double counting   =     61010.92752837   -60403.03273082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13950475
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24868832 eV

  energy without entropy =    -1021.24868832  energy(sigma->0) =    -1021.24868832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2791: real time      0.2963
    SETDIJ:  cpu time      3.7064: real time      3.7082
     EDDAV:  cpu time     25.2113: real time     25.2281
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.2758: real time     29.3116

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1141846E-05  (-0.6050659E-06)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.2541550 magnetization       0.0002742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.78036835
  -exchange      EXHF   =      2069.62912733
  -V(xc)+E(xc)   XCENC  =      1528.30676140
  PAW double counting   =     61010.92489144   -60403.03002008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13998979
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24868946 eV

  energy without entropy =    -1021.24868946  energy(sigma->0) =    -1021.24868946
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  17)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2967
    SETDIJ:  cpu time      3.7014: real time      3.7031
     EDDAV:  cpu time     25.1247: real time     25.1414
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.1848: real time     29.2212

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1081993E-05  (-0.5650816E-06)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.2541627 magnetization       0.0002836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.78001998
  -exchange      EXHF   =      2069.62912159
  -V(xc)+E(xc)   XCENC  =      1528.30675175
  PAW double counting   =     61010.92286296   -60403.02793426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14038118
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24869054 eV

  energy without entropy =    -1021.24869054  energy(sigma->0) =    -1021.24869054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  18)  ---------------------------------------


    POTLOK:  cpu time      0.2945: real time      0.2946
    SETDIJ:  cpu time      3.7126: real time      3.7143
     EDDAV:  cpu time     25.1195: real time     25.1358
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.2067: real time     29.2248

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1030813E-05  (-0.5368438E-06)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.2541697 magnetization       0.0002917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.77970670
  -exchange      EXHF   =      2069.62911679
  -V(xc)+E(xc)   XCENC  =      1528.30674174
  PAW double counting   =     61010.92194439   -60403.02696728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14072910
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24869157 eV

  energy without entropy =    -1021.24869157  energy(sigma->0) =    -1021.24869157
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  19)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2950
    SETDIJ:  cpu time      3.7056: real time      3.7069
     EDDAV:  cpu time     25.0830: real time     25.1010
       DOS:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.0706: real time     29.1040

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.9851465E-06  (-0.5124626E-06)
 number of electron     762.0000032 magnetization       0.0000001
 augmentation part      -16.2541697 magnetization       0.0002917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.27204941
  -Hartree energ DENC   =    -10758.77947882
  -exchange      EXHF   =      2069.62910961
  -V(xc)+E(xc)   XCENC  =      1528.30673175
  PAW double counting   =     61010.92139099   -60403.02637006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14098462
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24869256 eV

  energy without entropy =    -1021.24869256  energy(sigma->0) =    -1021.24869256
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6664       2 -73.6619       3 -73.6719       4 -73.6713       5 -73.7239
       6 -73.6595       7 -73.6621       8 -73.7048       9 -73.5213      10 -73.6598
      11 -73.7115      12 -73.7303      13 -73.6808      14 -73.6085      15 -73.5957
      16 -73.7301      17 -69.8418      18 -73.6514      19 -73.6670      20 -73.5575
      21 -69.8349      22 -73.6074      23 -73.6668      24 -73.7302      25 -73.6146
      26 -73.5897      27 -73.6527      28 -73.6516      29 -73.6523      30 -73.6493
      31 -73.5960      32 -73.6620      33 -61.2863      34 -61.1386      35 -61.3082
      36 -61.1595      37 -61.3707      38 -61.3234      39 -61.1694      40 -61.2334
      41 -61.2598      42 -61.3769      43 -61.2224      44 -61.1644      45 -61.2974
      46 -61.3276      47 -61.1529      48 -61.2248      49 -61.2419      50 -61.2839
      51 -61.2329      52 -61.2109      53 -61.2441      54 -61.3183      55 -61.2184
      56 -61.2090      57 -61.3270      58 -61.3725      59 -61.2493      60 -61.1427
      61 -61.2636      62 -61.2559      63 -61.3223      64 -61.4837      65 -61.2067
      66 -61.2442      67 -61.3237      68 -61.1557      69 -61.2570      70 -61.2882
      71 -61.2584      72 -61.1486      73 -61.1819      74 -61.3234      75 -61.2124
      76 -61.3160      77 -61.2759      78 -61.2085      79 -61.1536      80 -61.0175
      81 -61.2175      82 -61.4890      83 -61.1549      84 -61.2942      85 -61.2982
      86 -61.2401      87 -61.2199      88 -61.2873      89 -61.1998      90 -61.2404
      91 -61.2105      92 -61.2032      93 -61.1818      94 -61.3011      95 -61.2930



 E-fermi :   7.9434     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9651510107

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5279      1.00000
      2     -30.3828      1.00000
      3     -30.3819      1.00000
      4     -30.3781      1.00000
      5     -30.3765      1.00000
      6     -30.3720      1.00000
      7     -30.3418      1.00000
      8     -30.3146      1.00000
      9     -30.3104      1.00000
     10     -30.3093      1.00000
     11     -30.3079      1.00000
     12     -30.2965      1.00000
     13     -30.2942      1.00000
     14     -30.2879      1.00000
     15     -30.2844      1.00000
     16     -30.2813      1.00000
     17     -30.2715      1.00000
     18     -30.2674      1.00000
     19     -30.2631      1.00000
     20     -30.2585      1.00000
     21     -30.2525      1.00000
     22     -30.2268      1.00000
     23     -30.2174      1.00000
     24     -30.2161      1.00000
     25     -30.2080      1.00000
     26     -30.1934      1.00000
     27     -30.1914      1.00000
     28     -30.1876      1.00000
     29     -30.1764      1.00000
     30     -30.1650      1.00000
     31     -28.3516      1.00000
     32     -27.9334      1.00000
     33     -16.1033      1.00000
     34     -16.0431      1.00000
     35     -16.0391      1.00000
     36     -15.7722      1.00000
     37     -15.6941      1.00000
     38     -15.6840      1.00000
     39     -15.6782      1.00000
     40     -15.4115      1.00000
     41     -15.3111      1.00000
     42     -15.3002      1.00000
     43     -15.2855      1.00000
     44     -15.2774      1.00000
     45     -15.2534      1.00000
     46     -15.2465      1.00000
     47     -15.2369      1.00000
     48     -15.2120      1.00000
     49     -15.1913      1.00000
     50     -15.1728      1.00000
     51     -15.1642      1.00000
     52     -15.1620      1.00000
     53     -15.1557      1.00000
     54     -15.1465      1.00000
     55     -15.1434      1.00000
     56     -15.1383      1.00000
     57     -15.1358      1.00000
     58     -15.1292      1.00000
     59     -15.1128      1.00000
     60     -15.1044      1.00000
     61     -15.1017      1.00000
     62     -15.0953      1.00000
     63     -15.0765      1.00000
     64     -15.0222      1.00000
     65     -15.0039      1.00000
     66     -14.9246      1.00000
     67     -14.8954      1.00000
     68     -14.8724      1.00000
     69     -14.5837      1.00000
     70     -14.4482      1.00000
     71     -14.4412      1.00000
     72     -14.4315      1.00000
     73     -14.3758      1.00000
     74     -14.3460      1.00000
     75     -14.3416      1.00000
     76     -14.3160      1.00000
     77     -14.2686      1.00000
     78     -14.2622      1.00000
     79     -14.2554      1.00000
     80     -14.2314      1.00000
     81     -13.8380      1.00000
     82     -13.2831      1.00000
     83     -13.1845      1.00000
     84     -13.1721      1.00000
     85     -13.1567      1.00000
     86     -13.1549      1.00000
     87     -13.1156      1.00000
     88     -13.1145      1.00000
     89     -12.9957      1.00000
     90     -12.7816      1.00000
     91     -12.7749      1.00000
     92     -12.7617      1.00000
     93     -12.7372      1.00000
     94     -12.7350      1.00000
     95     -12.3384      1.00000
     96     -12.0662      1.00000
     97     -12.0595      1.00000
     98     -12.0396      1.00000
     99     -12.0378      1.00000
    100     -12.0344      1.00000
    101     -12.0329      1.00000
    102     -12.0028      1.00000
    103     -11.9797      1.00000
    104     -11.9664      1.00000
    105     -11.9494      1.00000
    106     -11.8966      1.00000
    107     -11.8800      1.00000
    108     -11.7082      1.00000
    109     -11.7025      1.00000
    110     -11.6944      1.00000
    111     -11.6872      1.00000
    112     -11.6775      1.00000
    113     -11.6714      1.00000
    114     -11.6623      1.00000
    115     -11.6603      1.00000
    116     -11.6570      1.00000
    117     -11.6449      1.00000
    118     -11.6396      1.00000
    119     -11.6262      1.00000
    120     -11.6195      1.00000
    121     -11.6158      1.00000
    122     -11.6104      1.00000
    123     -11.6061      1.00000
    124     -11.6027      1.00000
    125     -11.6000      1.00000
    126     -11.5932      1.00000
    127     -11.5929      1.00000
    128     -11.5914      1.00000
    129     -11.5893      1.00000
    130     -11.5868      1.00000
    131     -11.5797      1.00000
    132     -11.5671      1.00000
    133     -11.5636      1.00000
    134     -11.3984      1.00000
    135     -11.3859      1.00000
    136     -11.3476      1.00000
    137     -11.3295      1.00000
    138     -11.0447      1.00000
    139     -11.0018      1.00000
    140     -10.9317      1.00000
    141     -10.9306      1.00000
    142     -10.6878      1.00000
    143     -10.3812      1.00000
    144     -10.0814      1.00000
    145     -10.0768      1.00000
    146     -10.0500      1.00000
    147     -10.0291      1.00000
    148     -10.0153      1.00000
    149      -9.9809      1.00000
    150      -9.9609      1.00000
    151      -9.9379      1.00000
    152      -9.9363      1.00000
    153      -9.9102      1.00000
    154      -9.8458      1.00000
    155      -9.6475      1.00000
    156      -9.6082      1.00000
    157      -9.5720      1.00000
    158      -9.5633      1.00000
    159      -9.5564      1.00000
    160      -9.5133      1.00000
    161      -9.5068      1.00000
    162      -9.5006      1.00000
    163      -9.4962      1.00000
    164      -9.4511      1.00000
    165      -9.4327      1.00000
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    167      -9.4181      1.00000
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    170      -9.3524      1.00000
    171      -9.2946      1.00000
    172      -9.2925      1.00000
    173      -9.2798      1.00000
    174      -9.2487      1.00000
    175      -9.2420      1.00000
    176      -9.2327      1.00000
    177      -9.2134      1.00000
    178      -9.1650      1.00000
    179      -9.0227      1.00000
    180      -9.0178      1.00000
    181      -9.0071      1.00000
    182      -8.8762      1.00000
    183      -8.8706      1.00000
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    185      -8.6061      1.00000
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    188      -8.4110      1.00000
    189      -7.7802      1.00000
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    191      -7.6682      1.00000
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    201       1.2029      1.00000
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    276       2.6883      1.00000
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    279       2.9642      1.00000
    280       2.9740      1.00000
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    282       3.0065      1.00000
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    289       3.1322      1.00000
    290       3.1341      1.00000
    291       3.1620      1.00000
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    294       3.2023      1.00000
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    296       3.2348      1.00000
    297       3.2429      1.00000
    298       3.2718      1.00000
    299       3.2804      1.00000
    300       3.2841      1.00000
    301       3.2990      1.00000
    302       3.3087      1.00000
    303       3.3134      1.00000
    304       3.3252      1.00000
    305       3.3277      1.00000
    306       3.3336      1.00000
    307       3.3391      1.00000
    308       3.3659      1.00000
    309       3.3669      1.00000
    310       3.3792      1.00000
    311       3.3814      1.00000
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    314       3.4503      1.00000
    315       3.4604      1.00000
    316       3.4626      1.00000
    317       3.4731      1.00000
    318       3.5216      1.00000
    319       3.5253      1.00000
    320       3.5316      1.00000
    321       3.5515      1.00000
    322       3.5822      1.00000
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    327       3.6683      1.00000
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    329       3.7237      1.00000
    330       3.7353      1.00000
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    332       3.7884      1.00000
    333       3.7968      1.00000
    334       3.8041      1.00000
    335       3.8434      1.00000
    336       3.8490      1.00000
    337       3.8514      1.00000
    338       3.8731      1.00000
    339       3.8757      1.00000
    340       3.8795      1.00000
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    354       4.0952      1.00000
    355       4.1057      1.00000
    356       4.1109      1.00000
    357       4.3187      1.00000
    358       4.3618      1.00000
    359       4.3938      1.00000
    360       4.4042      1.00000
    361       4.4069      1.00000
    362       4.4225      1.00000
    363       4.4436      1.00000
    364       4.4507      1.00000
    365       4.4643      1.00000
    366       4.4674      1.00000
    367       4.4696      1.00000
    368       4.4848      1.00000
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    381       7.7223      1.00000
    382       8.4653      0.00000
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    384       8.4831      0.00000
    385       8.4961      0.00000
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    387       8.5662      0.00000
    388       8.5679      0.00000
    389       8.5728      0.00000
    390       8.5740      0.00000
    391       8.5900      0.00000
    392       8.6233      0.00000
    393       8.6314      0.00000
    394       8.6400      0.00000
    395       8.6436      0.00000
    396       8.6441      0.00000
    397       8.6490      0.00000
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    400       8.6552      0.00000
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    419       8.7778      0.00000
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    422       8.7839      0.00000
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    450       8.9001      0.00000
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    461       8.9791      0.00000
    462       8.9807      0.00000
    463       8.9842      0.00000
    464       8.9864      0.00000
 Fermi energy:         7.9433627995

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5277      1.00000
      2     -30.3826      1.00000
      3     -30.3818      1.00000
      4     -30.3780      1.00000
      5     -30.3763      1.00000
      6     -30.3718      1.00000
      7     -30.3417      1.00000
      8     -30.3144      1.00000
      9     -30.3103      1.00000
     10     -30.3092      1.00000
     11     -30.3079      1.00000
     12     -30.2963      1.00000
     13     -30.2940      1.00000
     14     -30.2879      1.00000
     15     -30.2843      1.00000
     16     -30.2809      1.00000
     17     -30.2708      1.00000
     18     -30.2664      1.00000
     19     -30.2636      1.00000
     20     -30.2586      1.00000
     21     -30.2528      1.00000
     22     -30.2267      1.00000
     23     -30.2174      1.00000
     24     -30.2163      1.00000
     25     -30.2080      1.00000
     26     -30.1927      1.00000
     27     -30.1903      1.00000
     28     -30.1870      1.00000
     29     -30.1776      1.00000
     30     -30.1659      1.00000
     31     -28.3624      1.00000
     32     -27.9250      1.00000
     33     -16.1033      1.00000
     34     -16.0431      1.00000
     35     -16.0391      1.00000
     36     -15.7722      1.00000
     37     -15.6941      1.00000
     38     -15.6839      1.00000
     39     -15.6781      1.00000
     40     -15.4115      1.00000
     41     -15.3110      1.00000
     42     -15.3001      1.00000
     43     -15.2857      1.00000
     44     -15.2771      1.00000
     45     -15.2534      1.00000
     46     -15.2467      1.00000
     47     -15.2369      1.00000
     48     -15.2121      1.00000
     49     -15.1913      1.00000
     50     -15.1727      1.00000
     51     -15.1642      1.00000
     52     -15.1619      1.00000
     53     -15.1558      1.00000
     54     -15.1465      1.00000
     55     -15.1434      1.00000
     56     -15.1383      1.00000
     57     -15.1357      1.00000
     58     -15.1292      1.00000
     59     -15.1128      1.00000
     60     -15.1044      1.00000
     61     -15.1015      1.00000
     62     -15.0953      1.00000
     63     -15.0768      1.00000
     64     -15.0221      1.00000
     65     -15.0040      1.00000
     66     -14.9245      1.00000
     67     -14.8956      1.00000
     68     -14.8725      1.00000
     69     -14.5837      1.00000
     70     -14.4482      1.00000
     71     -14.4412      1.00000
     72     -14.4316      1.00000
     73     -14.3758      1.00000
     74     -14.3461      1.00000
     75     -14.3416      1.00000
     76     -14.3159      1.00000
     77     -14.2695      1.00000
     78     -14.2624      1.00000
     79     -14.2547      1.00000
     80     -14.2314      1.00000
     81     -13.8381      1.00000
     82     -13.2832      1.00000
     83     -13.1845      1.00000
     84     -13.1721      1.00000
     85     -13.1567      1.00000
     86     -13.1549      1.00000
     87     -13.1157      1.00000
     88     -13.1147      1.00000
     89     -12.9958      1.00000
     90     -12.7818      1.00000
     91     -12.7749      1.00000
     92     -12.7618      1.00000
     93     -12.7372      1.00000
     94     -12.7349      1.00000
     95     -12.3384      1.00000
     96     -12.0661      1.00000
     97     -12.0594      1.00000
     98     -12.0388      1.00000
     99     -12.0377      1.00000
    100     -12.0344      1.00000
    101     -12.0334      1.00000
    102     -12.0026      1.00000
    103     -11.9794      1.00000
    104     -11.9664      1.00000
    105     -11.9496      1.00000
    106     -11.8961      1.00000
    107     -11.8800      1.00000
    108     -11.7082      1.00000
    109     -11.7024      1.00000
    110     -11.6943      1.00000
    111     -11.6871      1.00000
    112     -11.6773      1.00000
    113     -11.6713      1.00000
    114     -11.6620      1.00000
    115     -11.6605      1.00000
    116     -11.6572      1.00000
    117     -11.6448      1.00000
    118     -11.6395      1.00000
    119     -11.6260      1.00000
    120     -11.6195      1.00000
    121     -11.6158      1.00000
    122     -11.6103      1.00000
    123     -11.6056      1.00000
    124     -11.6025      1.00000
    125     -11.5997      1.00000
    126     -11.5932      1.00000
    127     -11.5928      1.00000
    128     -11.5913      1.00000
    129     -11.5896      1.00000
    130     -11.5869      1.00000
    131     -11.5800      1.00000
    132     -11.5671      1.00000
    133     -11.5635      1.00000
    134     -11.3982      1.00000
    135     -11.3862      1.00000
    136     -11.3484      1.00000
    137     -11.3279      1.00000
    138     -11.0422      1.00000
    139     -11.0015      1.00000
    140     -10.9367      1.00000
    141     -10.9306      1.00000
    142     -10.6896      1.00000
    143     -10.3825      1.00000
    144     -10.0813      1.00000
    145     -10.0768      1.00000
    146     -10.0499      1.00000
    147     -10.0290      1.00000
    148     -10.0151      1.00000
    149      -9.9812      1.00000
    150      -9.9609      1.00000
    151      -9.9387      1.00000
    152      -9.9368      1.00000
    153      -9.9100      1.00000
    154      -9.8459      1.00000
    155      -9.6480      1.00000
    156      -9.6087      1.00000
    157      -9.5731      1.00000
    158      -9.5627      1.00000
    159      -9.5561      1.00000
    160      -9.5131      1.00000
    161      -9.5068      1.00000
    162      -9.5006      1.00000
    163      -9.4960      1.00000
    164      -9.4497      1.00000
    165      -9.4354      1.00000
    166      -9.4256      1.00000
    167      -9.4171      1.00000
    168      -9.3683      1.00000
    169      -9.3666      1.00000
    170      -9.3524      1.00000
    171      -9.2965      1.00000
    172      -9.2909      1.00000
    173      -9.2794      1.00000
    174      -9.2506      1.00000
    175      -9.2421      1.00000
    176      -9.2313      1.00000
    177      -9.2134      1.00000
    178      -9.1650      1.00000
    179      -9.0256      1.00000
    180      -9.0205      1.00000
    181      -9.0139      1.00000
    182      -8.8734      1.00000
    183      -8.8656      1.00000
    184      -8.7849      1.00000
    185      -8.6077      1.00000
    186      -8.4306      1.00000
    187      -8.4131      1.00000
    188      -8.4081      1.00000
    189      -7.7798      1.00000
    190      -7.6771      1.00000
    191      -7.6677      1.00000
    192       0.2624      1.00000
    193       0.2633      1.00000
    194       0.2682      1.00000
    195       0.2693      1.00000
    196       0.2756      1.00000
    197       0.2869      1.00000
    198       1.1714      1.00000
    199       1.1908      1.00000
    200       1.1929      1.00000
    201       1.2028      1.00000
    202       1.2189      1.00000
    203       1.2505      1.00000
    204       1.2525      1.00000
    205       1.2560      1.00000
    206       1.2619      1.00000
    207       1.2630      1.00000
    208       1.2894      1.00000
    209       1.3241      1.00000
    210       1.3270      1.00000
    211       1.3327      1.00000
    212       1.3439      1.00000
    213       1.3446      1.00000
    214       1.3532      1.00000
    215       1.3605      1.00000
    216       1.3742      1.00000
    217       1.3764      1.00000
    218       1.3866      1.00000
    219       1.4035      1.00000
    220       1.4249      1.00000
    221       1.4603      1.00000
    222       1.4633      1.00000
    223       1.4713      1.00000
    224       1.5859      1.00000
    225       1.5933      1.00000
    226       1.6020      1.00000
    227       1.6288      1.00000
    228       1.6294      1.00000
    229       1.6379      1.00000
    230       1.6398      1.00000
    231       1.6447      1.00000
    232       1.6761      1.00000
    233       1.6797      1.00000
    234       1.6836      1.00000
    235       1.6872      1.00000
    236       1.6945      1.00000
    237       1.6974      1.00000
    238       1.7204      1.00000
    239       1.7217      1.00000
    240       1.7256      1.00000
    241       1.7292      1.00000
    242       1.7430      1.00000
    243       1.7468      1.00000
    244       1.7941      1.00000
    245       1.8166      1.00000
    246       1.8243      1.00000
    247       1.8615      1.00000
    248       1.8714      1.00000
    249       1.8987      1.00000
    250       1.9128      1.00000
    251       1.9822      1.00000
    252       1.9854      1.00000
    253       2.0122      1.00000
    254       2.0148      1.00000
    255       2.0285      1.00000
    256       2.0394      1.00000
    257       2.0962      1.00000
    258       2.1051      1.00000
    259       2.1287      1.00000
    260       2.1519      1.00000
    261       2.1860      1.00000
    262       2.1930      1.00000
    263       2.2429      1.00000
    264       2.2522      1.00000
    265       2.2550      1.00000
    266       2.4909      1.00000
    267       2.4998      1.00000
    268       2.5089      1.00000
    269       2.5096      1.00000
    270       2.5163      1.00000
    271       2.5204      1.00000
    272       2.5414      1.00000
    273       2.5515      1.00000
    274       2.5663      1.00000
    275       2.6666      1.00000
    276       2.6884      1.00000
    277       2.6964      1.00000
    278       2.8842      1.00000
    279       2.9640      1.00000
    280       2.9739      1.00000
    281       2.9789      1.00000
    282       3.0065      1.00000
    283       3.0196      1.00000
    284       3.0363      1.00000
    285       3.0460      1.00000
    286       3.0747      1.00000
    287       3.0894      1.00000
    288       3.1168      1.00000
    289       3.1327      1.00000
    290       3.1357      1.00000
    291       3.1619      1.00000
    292       3.1824      1.00000
    293       3.2003      1.00000
    294       3.2021      1.00000
    295       3.2240      1.00000
    296       3.2371      1.00000
    297       3.2406      1.00000
    298       3.2718      1.00000
    299       3.2805      1.00000
    300       3.2842      1.00000
    301       3.2993      1.00000
    302       3.3092      1.00000
    303       3.3127      1.00000
    304       3.3251      1.00000
    305       3.3271      1.00000
    306       3.3334      1.00000
    307       3.3392      1.00000
    308       3.3654      1.00000
    309       3.3669      1.00000
    310       3.3791      1.00000
    311       3.3821      1.00000
    312       3.3936      1.00000
    313       3.4468      1.00000
    314       3.4503      1.00000
    315       3.4606      1.00000
    316       3.4623      1.00000
    317       3.4732      1.00000
    318       3.5216      1.00000
    319       3.5251      1.00000
    320       3.5315      1.00000
    321       3.5515      1.00000
    322       3.5827      1.00000
    323       3.6033      1.00000
    324       3.6132      1.00000
    325       3.6239      1.00000
    326       3.6295      1.00000
    327       3.6679      1.00000
    328       3.7190      1.00000
    329       3.7251      1.00000
    330       3.7337      1.00000
    331       3.7506      1.00000
    332       3.7881      1.00000
    333       3.7970      1.00000
    334       3.8042      1.00000
    335       3.8438      1.00000
    336       3.8479      1.00000
    337       3.8523      1.00000
    338       3.8724      1.00000
    339       3.8760      1.00000
    340       3.8795      1.00000
    341       3.8837      1.00000
    342       3.9059      1.00000
    343       3.9070      1.00000
    344       3.9098      1.00000
    345       3.9130      1.00000
    346       3.9153      1.00000
    347       3.9353      1.00000
    348       3.9478      1.00000
    349       3.9497      1.00000
    350       3.9826      1.00000
    351       4.0011      1.00000
    352       4.0024      1.00000
    353       4.0159      1.00000
    354       4.0952      1.00000
    355       4.1051      1.00000
    356       4.1117      1.00000
    357       4.3187      1.00000
    358       4.3622      1.00000
    359       4.3935      1.00000
    360       4.4041      1.00000
    361       4.4069      1.00000
    362       4.4225      1.00000
    363       4.4437      1.00000
    364       4.4502      1.00000
    365       4.4654      1.00000
    366       4.4678      1.00000
    367       4.4684      1.00000
    368       4.4849      1.00000
    369       4.6445      1.00000
    370       4.6469      1.00000
    371       4.6550      1.00000
    372       4.7073      1.00000
    373       4.7271      1.00000
    374       4.7283      1.00000
    375       4.7294      1.00000
    376       4.7430      1.00000
    377       4.7604      1.00000
    378       4.7765      1.00000
    379       4.7818      1.00000
    380       4.7881      1.00000
    381       7.6951      1.00000
    382       8.4656      0.00000
    383       8.4687      0.00000
    384       8.4833      0.00000
    385       8.4960      0.00000
    386       8.5527      0.00000
    387       8.5670      0.00000
    388       8.5687      0.00000
    389       8.5731      0.00000
    390       8.5741      0.00000
    391       8.5901      0.00000
    392       8.6234      0.00000
    393       8.6316      0.00000
    394       8.6401      0.00000
    395       8.6439      0.00000
    396       8.6445      0.00000
    397       8.6507      0.00000
    398       8.6530      0.00000
    399       8.6540      0.00000
    400       8.6558      0.00000
    401       8.6561      0.00000
    402       8.6618      0.00000
    403       8.6746      0.00000
    404       8.6778      0.00000
    405       8.6802      0.00000
    406       8.6832      0.00000
    407       8.6991      0.00000
    408       8.7038      0.00000
    409       8.7116      0.00000
    410       8.7150      0.00000
    411       8.7397      0.00000
    412       8.7431      0.00000
    413       8.7502      0.00000
    414       8.7651      0.00000
    415       8.7712      0.00000
    416       8.7714      0.00000
    417       8.7722      0.00000
    418       8.7759      0.00000
    419       8.7778      0.00000
    420       8.7786      0.00000
    421       8.7795      0.00000
    422       8.7846      0.00000
    423       8.7856      0.00000
    424       8.7885      0.00000
    425       8.7899      0.00000
    426       8.7901      0.00000
    427       8.7912      0.00000
    428       8.7924      0.00000
    429       8.7954      0.00000
    430       8.8027      0.00000
    431       8.8121      0.00000
    432       8.8158      0.00000
    433       8.8188      0.00000
    434       8.8230      0.00000
    435       8.8262      0.00000
    436       8.8324      0.00000
    437       8.8415      0.00000
    438       8.8432      0.00000
    439       8.8554      0.00000
    440       8.8585      0.00000
    441       8.8641      0.00000
    442       8.8673      0.00000
    443       8.8739      0.00000
    444       8.8768      0.00000
    445       8.8788      0.00000
    446       8.8835      0.00000
    447       8.8854      0.00000
    448       8.8863      0.00000
    449       8.8930      0.00000
    450       8.9001      0.00000
    451       8.9042      0.00000
    452       8.9282      0.00000
    453       8.9403      0.00000
    454       8.9501      0.00000
    455       8.9554      0.00000
    456       8.9651      0.00000
    457       8.9667      0.00000
    458       8.9670      0.00000
    459       8.9746      0.00000
    460       8.9758      0.00000
    461       8.9786      0.00000
    462       8.9814      0.00000
    463       8.9846      0.00000
    464       8.9901      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.757 -16.333   0.004   0.001   0.011  -0.003  -0.001  -0.007
-16.333   8.078  -0.002  -0.000  -0.005   0.002   0.000   0.004
  0.004  -0.002  10.595   0.003  -0.001  -5.315  -0.002   0.002
  0.001  -0.000   0.003  10.595  -0.001  -0.002  -5.315   0.002
  0.011  -0.005  -0.001  -0.001  10.594   0.002   0.002  -5.315
 -0.003   0.002  -5.315  -0.002   0.002  14.042   0.002  -0.002
 -0.001   0.000  -0.002  -5.315   0.002   0.002  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.002  -0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.000  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000  -0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.003   0.003   0.000   0.001
 -0.003   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.000  -0.002
  0.002  -0.000  -0.000  -0.006  -0.001   0.000   0.003   0.000
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.001  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.757 -16.333   0.004   0.001   0.011  -0.003  -0.001  -0.007
-16.333   8.078  -0.002  -0.000  -0.005   0.002   0.000   0.004
  0.004  -0.002  10.595   0.003  -0.001  -5.315  -0.002   0.002
  0.001  -0.000   0.003  10.595  -0.001  -0.002  -5.315   0.002
  0.011  -0.005  -0.001  -0.001  10.594   0.002   0.002  -5.315
 -0.003   0.002  -5.315  -0.002   0.002  14.042   0.002  -0.002
 -0.001   0.000  -0.002  -5.315   0.002   0.002  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.002  -0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.000  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000  -0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.003   0.003   0.000   0.001
 -0.003   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.004  -0.001   0.000  -0.002
  0.002  -0.000  -0.000  -0.006  -0.001   0.000   0.003   0.000
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.001  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.947   0.004  -0.000   0.010  -0.001   0.000  -0.003  -0.009   0.024   0.001  -0.007   0.001  -0.001   0.006   0.000
  0.000   0.004   2.060   0.001  -0.000  -0.082  -0.001   0.000   0.006   0.002   0.001  -0.001   0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   2.060  -0.000  -0.001  -0.082   0.000  -0.001   0.004  -0.002   0.006  -0.001  -0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002  -0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003  -0.001  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.000  -0.002   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.009   0.006  -0.001   0.002  -0.003   0.000  -0.001   0.770  -0.004   0.000   0.027   0.002   0.151  -0.000   0.000
  0.000   0.024   0.002   0.004  -0.001  -0.001  -0.002   0.000  -0.004   0.768  -0.003  -0.009  -0.001  -0.000   0.151  -0.001
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.003   0.266  -0.007  -0.001   0.000  -0.001   0.048
  0.000  -0.007  -0.001   0.006  -0.000   0.000  -0.003  -0.000   0.027  -0.009  -0.007   0.771   0.001   0.006  -0.001  -0.002
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.002  -0.001  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.151  -0.000   0.000   0.006   0.001   0.031  -0.000   0.000
  0.000   0.006   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.151  -0.001  -0.001  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.048  -0.002  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.006  -0.001  -0.002   0.151   0.000   0.002  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.000
  0.000   0.035   0.253   0.011  -0.004  -0.162  -0.009   0.001   0.038   0.004  -0.004  -0.020   0.016   0.007   0.000  -0.001
  0.000  -0.014  -0.002  -0.006   0.019   0.001   0.005  -0.025   0.020   0.100   0.010   0.059  -0.017   0.004   0.020   0.002
 -0.002   0.025   0.189  -0.006   0.001  -0.125  -0.006   0.001   0.030  -0.019   0.020   0.003   0.002   0.005  -0.004   0.003
  0.001  -0.020  -0.010  -0.314  -0.002   0.014   0.204   0.002   0.014  -0.012   0.009  -0.045   0.005   0.003  -0.002   0.001
 -0.001   0.042   0.001  -0.017   0.188   0.002   0.007  -0.126   0.020   0.003   0.031  -0.019   0.003   0.004   0.001   0.006
  0.003  -0.006   0.007   0.007  -0.004   0.001  -0.001  -0.000  -0.015   0.019   0.002   0.005   0.007  -0.003   0.004   0.000
 -0.000  -0.045   0.010  -0.000  -0.241  -0.005  -0.001   0.161  -0.000  -0.004   0.007  -0.010   0.022   0.000  -0.001   0.001
 -0.000  -0.039  -0.320  -0.014   0.006   0.185   0.011  -0.002  -0.043  -0.006   0.004   0.022  -0.018  -0.008  -0.001   0.001
 -0.000   0.014   0.004   0.009  -0.026  -0.002  -0.007   0.027  -0.023  -0.111  -0.011  -0.065   0.018  -0.004  -0.022  -0.002
  0.003  -0.029  -0.240   0.005  -0.000   0.143   0.006  -0.002  -0.034   0.020  -0.022  -0.003  -0.003  -0.006   0.004  -0.004
 -0.002   0.023   0.014   0.398   0.002  -0.016  -0.233  -0.002  -0.015   0.015  -0.010   0.052  -0.006  -0.003   0.002  -0.002
  0.001  -0.048   0.000   0.020  -0.240  -0.002  -0.009   0.143  -0.023  -0.004  -0.034   0.020  -0.004  -0.005  -0.001  -0.006
 -0.003   0.006  -0.008  -0.007   0.005  -0.001   0.001   0.000   0.016  -0.022  -0.003  -0.005  -0.008   0.003  -0.004  -0.000
 -0.000   0.052  -0.013  -0.001   0.307   0.006   0.001  -0.184   0.001   0.005  -0.008   0.011  -0.025  -0.000   0.001  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.50     10.97
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.950   0.784   9.614
    2        2.032   5.847   0.951   0.785   9.615
    3        2.032   5.847   0.949   0.784   9.612
    4        2.031   5.846   0.941   0.780   9.598
    5        2.030   5.844   0.931   0.774   9.579
    6        2.031   5.845   0.938   0.779   9.592
    7        2.031   5.846   0.941   0.780   9.599
    8        2.031   5.844   0.939   0.779   9.593
    9        2.042   5.840   1.024   0.813   9.719
   10        2.031   5.845   0.938   0.779   9.592
   11        2.031   5.843   0.938   0.780   9.592
   12        2.030   5.844   0.930   0.774   9.577
   13        2.031   5.846   0.941   0.779   9.597
   14        2.032   5.847   0.946   0.785   9.609
   15        2.032   5.847   0.947   0.786   9.612
   16        2.030   5.844   0.930   0.774   9.577
   17        2.073   5.813   0.735   1.177   9.798
   18        2.030   5.845   0.936   0.777   9.588
   19        2.032   5.847   0.949   0.784   9.612
   20        2.041   5.839   1.020   0.811   9.711
   21        2.073   5.815   0.741   1.177   9.805
   22        2.032   5.847   0.947   0.786   9.611
   23        2.032   5.847   0.949   0.784   9.612
   24        2.030   5.844   0.930   0.774   9.577
   25        2.032   5.847   0.947   0.785   9.611
   26        2.032   5.847   0.948   0.786   9.613
   27        2.031   5.845   0.938   0.779   9.592
   28        2.030   5.845   0.935   0.776   9.586
   29        2.032   5.847   0.951   0.786   9.616
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.847   0.948   0.787   9.614
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.501   0.000   0.000   5.077
   34        1.578   3.515   0.000   0.000   5.092
   35        1.578   3.511   0.000   0.000   5.090
   36        1.578   3.516   0.000   0.000   5.093
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.513   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.506   0.000   0.000   5.082
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.512   0.000   0.000   5.090
   45        1.577   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.087
   47        1.578   3.515   0.000   0.000   5.093
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.078
   51        1.577   3.507   0.000   0.000   5.084
   52        1.576   3.503   0.000   0.000   5.079
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.091
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.505   0.000   0.000   5.081
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.576   3.504   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.079
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.072
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.507   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.496   0.000   0.000   5.071
   73        1.576   3.506   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.085
   75        1.577   3.505   0.000   0.000   5.081
   76        1.577   3.508   0.000   0.000   5.085
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.574   3.496   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.082
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.496   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.577   3.505   0.000   0.000   5.082
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.081
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.505   0.000   0.000   5.081
   92        1.577   3.504   0.000   0.000   5.081
   93        1.576   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.951  29.886  25.840 628.121



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.001  -0.001
    9       -0.000  -0.000  -0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.001   0.001
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.001
   14        0.000   0.000  -0.001  -0.010  -0.010
   15        0.000   0.000  -0.001  -0.010  -0.010
   16       -0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.019  -0.884  -0.893
   18        0.000   0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000   0.000   0.000
   21       -0.004  -0.007   0.018   0.880   0.888
   22       -0.000  -0.000   0.001   0.011   0.012
   23       -0.000   0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.011   0.011
   26        0.000   0.000  -0.001  -0.010  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28        0.000  -0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.012
   32       -0.000  -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.004
   35       -0.000  -0.000   0.000   0.000  -0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37       -0.000  -0.000   0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.004
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000   0.000  -0.000
   72       -0.000  -0.004   0.000   0.000  -0.004
   73       -0.000  -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000   0.000  -0.000
   83       -0.000  -0.004   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.011
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.002  -0.000   0.001  -0.001

    CHARGE:  cpu time      0.0749: real time      0.0750
    FORLOC:  cpu time      0.0147: real time      0.0147
    FORHF :  cpu time     54.6771: real time     54.7099
    FORNL :  cpu time      0.6477: real time      0.6483
    STRESS:  cpu time      1.9546: real time      1.9560
    FORCOR:  cpu time      0.2724: real time      0.2724
    FORHAR:  cpu time      0.0243: real time      0.0243
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18353.79518-18363.73396-18355.14339     0.58251     8.14512   -12.40062
  Hartree  3587.66737  3584.88516  3586.22629    -0.22536     3.26887     3.22309
  E(xc)   -2770.20454 -2770.21826 -2770.20323     0.00283     0.02098    -0.13283
  Local   -1467.44606 -1454.14765 -1464.69034    -0.26750   -11.38433     7.11638
  n-local   724.69013   724.97078   724.68838    -0.01875    -0.25348     1.60230
  augment  -572.54707  -572.92528  -572.54087    -0.00180    -0.07513     1.55795
  Kinetic 15511.30723 15510.58639 15511.41800     0.06593     0.40409    -1.42502
  Fock     -982.46284  -981.65037  -982.47004    -0.03730    -0.11005    -1.76322
  -------------------------------------------------------------------------------------
  Total      37.38115    37.93888    37.45690     0.10055     0.01608    -2.22196
  in kB      48.46174    49.18479    48.55994     0.13035     0.02084    -2.88060
  external pressure =       48.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.152E+01 -.147E+02 -.118E+02   -.196E+01 0.145E+02 0.117E+02   0.332E+00 0.142E+00 0.337E-01   -.356E-04 0.451E-04 -.440E-04
   0.112E+02 0.186E+01 -.118E+02   -.111E+02 -.130E+01 0.117E+02   -.451E-01 -.454E+00 0.654E-01   0.125E-03 0.651E-04 0.251E-05
   0.116E+02 -.142E+02 -.277E+01   -.115E+02 0.140E+02 0.319E+01   -.365E-01 0.139E+00 -.305E+00   0.118E-03 0.293E-04 -.487E-04
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   -.249E+01 0.195E+01 0.146E+01   0.301E+01 -.216E+01 -.154E+01   -.455E+00 0.157E+00 0.701E-01   0.802E-05 -.609E-05 -.307E-05
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 -----------------------------------------------------------------------------------------------
   -.775E+00 -.433E+01 -.497E-03   -.643E-12 -.107E-12 -.474E-12   0.682E+00 0.173E+01 0.484E-01   -.446E-03 -.936E-04 -.252E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37693      0.01012     -0.03434        -0.017440      0.010544     -0.012778
      8.07819      2.72186     -0.03910         0.012276     -0.023978      0.015219
      8.07739      0.01150      2.66042         0.027349     -0.006022      0.024006
      0.01808      0.03160     10.71985        -0.007786     -0.020870      0.011779
      2.69054      2.71689      0.00086        -0.004179     -0.006922     -0.031890
      5.38242      5.40326      0.00047        -0.039699      0.006225     -0.018981
      8.06058      8.07156     10.72113         0.025803      0.026525      0.013917
      2.68721      0.04663      2.66471        -0.013180     -0.003249      0.023610
      5.47639      2.63170      2.56499        -0.008375     -0.000570     -0.006795
      8.04852      5.40572      2.66873         0.062250     -0.010497      0.000901
      5.37696      0.04555      5.35502         0.007061      0.038074      0.012727
      8.04096      2.71864      5.34806         0.027369     -0.013606      0.024586
      8.05131      0.03105      8.02420         0.027154      0.027565      0.003580
      0.00576      5.39815     -0.00723         0.014027     -0.018044      0.011620
      2.70272      8.08558     -0.00360        -0.023060     -0.000064     -0.008668
      0.01147      2.71467      2.66903         0.005917      0.017378      0.007296
      2.63427      5.47497      2.62806        -0.037618      0.006154     -0.005069
      5.37926      8.08347      2.67581        -0.020304      0.057018     -0.026576
     -0.01273      0.01584      5.34960         0.002698     -0.016954     -0.000289
      2.58460      2.63640      5.45864         0.002795      0.003473      0.002055
      5.43314      5.48071      5.42511        -0.037069     -0.017598     -0.009149
      8.06052      8.08981      5.34975         0.028274      0.003939     -0.001210
      2.69372      0.01389      8.05794        -0.006878     -0.004081      0.017345
      5.37059      2.71831      8.02819         0.017640     -0.030975      0.008283
      8.06175      5.39951      8.04844         0.005409     -0.017963     -0.010471
      0.00478      8.08467      2.68651         0.014654      0.003454     -0.032086
      0.00177      5.40911      5.37042         0.030911     -0.022284     -0.029597
      2.68526      8.08613      5.36929        -0.006906      0.034308     -0.022493
     -0.01217      2.72442      8.05325         0.000420     -0.002911      0.029161
      2.68488      5.40895      8.04697        -0.022399     -0.031681      0.021290
      5.36786      8.08532      8.04934        -0.006695      0.012148      0.005654
      0.01032      8.07503      8.04433        -0.002222      0.031222      0.005984
      9.37847      4.05036      4.01181         0.037201      0.021200     -0.001188
      1.28094      6.79287      4.06631         0.029779     -0.000340     -0.000364
      1.30811      4.04248      6.74558         0.021406     -0.002536     -0.038577
      6.78238      6.79422      3.98459         0.012576      0.017756     -0.024421
      9.39858      9.42140      4.00719        -0.021694     -0.009678      0.022629
      1.32955      1.33277      4.03588         0.011957      0.042071      0.013925
      6.76774      4.02936      6.75333        -0.010198      0.013469     -0.011689
      9.41378      6.73878      6.70636        -0.004976     -0.008537     -0.046805
      1.34899      9.41242      6.70555        -0.018326     -0.010717     -0.001636
      9.40046      4.06483      9.37597        -0.015411     -0.037936      0.010271
      1.35753      6.73695      9.37430        -0.015660      0.003920     -0.011033
      1.29922      4.02573      1.29264         0.006639      0.001549     -0.017942
      4.03056      9.52198      4.01875         0.007391      0.016933      0.005744
      6.73889      1.33758      3.96703        -0.024233     -0.000210      0.035986
      3.99030      6.79307      6.77648        -0.008467      0.017812     -0.001311
      6.71121      9.45591      6.68635        -0.020810      0.010383     -0.019651
      9.36769      1.37902      6.68012         0.009924     -0.012805      0.029830
      4.03051      4.04535      9.39229         0.024386      0.041198     -0.036362
      6.71811      6.73321      9.40502        -0.022336     -0.025771      0.008657
      9.39941      9.43157      9.37429        -0.005103     -0.031472     -0.003126
      1.35813      1.37748      9.39802        -0.015770     -0.012886      0.020598
      6.75583      4.03369      1.29592        -0.001862      0.022157     -0.005074
      9.38386      6.73171      1.34027        -0.042847     -0.018566      0.006165
      1.36308      9.45227      1.34162         0.003706      0.006083      0.009440
      3.99956      1.33557      6.71185         0.018070      0.014624     -0.016969
      4.03370      9.41614      9.38738        -0.003674     -0.002030     -0.018392
      6.71570      1.37491      9.33507         0.004713     -0.006554      0.046770
      4.06939      6.79400      1.28217         0.037696     -0.011425     -0.026878
      6.72271      9.40082      1.32544         0.003981      0.041182     -0.002937
      9.42696      1.37367      1.32107        -0.036190     -0.005795      0.015038
      4.05991      1.33520      1.30228         0.007013      0.001872      0.024755
      6.74909      1.34308      1.27798         0.009487      0.014883      0.039804
      9.39476      4.04962      1.33095         0.002683      0.012095      0.016911
      9.39838      1.37293      4.00178         0.005045     -0.024393      0.018090
      1.37277      1.37846      1.34816         0.002119      0.019155      0.025901
      4.08110      4.00880      1.44955         0.026210      0.042906      0.016114
      6.71697      6.71746      1.33608        -0.027238     -0.022101      0.016428
      9.40818      9.41944      1.32386        -0.016222     -0.005285      0.002165
      4.02829      1.64445      4.00775         0.014479      0.036541      0.025599
      6.57874      4.01304      3.96805         0.044650     -0.000482     -0.040249
      9.39744      6.72915      4.02092        -0.018564     -0.029775      0.015611
      6.68572      1.38536      6.65704        -0.014654     -0.015627      0.010297
      9.39742      4.05567      6.68911         0.006188      0.010849      0.002506
      9.40476      1.37907      9.36743        -0.024920     -0.021738      0.022478
      1.30874      6.78798      1.30327         0.006553      0.012577     -0.028105
      4.04111      9.43366      1.33813        -0.033585     -0.009823      0.005296
      1.44463      4.00755      4.07361         0.039416      0.027818      0.014416
      4.03512      6.77629      4.02946        -0.023510      0.013549     -0.018472
      6.71265      9.43746      4.00881        -0.005235     -0.034206      0.050956
      1.31273      1.35143      6.72601         0.014236      0.010690     -0.020965
      3.98244      4.01132      6.59642        -0.036557      0.005044     -0.029888
      6.75714      6.79439      6.74926        -0.004516      0.002518     -0.026302
      9.39870      9.42546      6.69155        -0.007628     -0.029519      0.006794
      4.03658      1.36900      9.37321         0.000390     -0.020872      0.020286
      6.70945      4.05049      9.38850        -0.004407      0.023476     -0.023630
      9.40233      6.74594      9.38904         0.010369     -0.011586     -0.017065
      1.35175      9.43022      4.01833         0.005196      0.004743     -0.023476
      1.34346      6.72469      6.71128         0.011839     -0.037131     -0.031629
      4.03918      9.43094      6.70119         0.013032      0.009683     -0.025437
      1.35414      4.05711      9.38694        -0.008249     -0.017551      0.007127
      4.03835      6.72530      9.39375        -0.008486     -0.019011     -0.013909
      6.71861      9.42061      9.37342         0.000050     -0.017693      0.006044
      1.35177      9.42415      9.38831        -0.005247     -0.034443     -0.012109
 -----------------------------------------------------------------------------------
    total drift:                                0.048046     -0.514191      0.057774


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.24869256 eV

  energy  without entropy=    -1021.24869256  energy(sigma->0) =    -1021.24869256

 d Force = 0.9658913E-02[ 0.312E-02, 0.162E-01]  d Energy = 0.9782450E-02-0.124E-03
 d Force = 0.1539450E+01[ 0.143E+01, 0.165E+01]  d Ewald  = 0.1539435E+01 0.148E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9815: real time      3.9834


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.009782  1 .order   -0.009659   -0.016193   -0.003125
  (g-gl).g = 0.151E-01      g.g   = 0.157E-01  gl.gl    = 0.244E-01
 g(Force)  = 0.157E-01   g(Stress)= 0.000E+00 ortho     = 0.917E-03
 gamma     =   0.61928
 trial     =   0.99386
 opt step  =   1.21605  (harmonic =   1.23147) maximal distance =0.00961069
 next E    = -1021.249043   (d E  =  -0.01013)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0271: real time      0.0541
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64508.12 KBytes
  max/ min on nodes  :       4801.00       3675.62

    ORTHCH:  cpu time      0.2298: real time      0.2299
     LOOP+:  cpu time    649.8196: real time    650.4929


--------------------------------------- Ionic step       43  -------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2681: real time      0.2681
    SETDIJ:  cpu time      3.7065: real time      3.7082
     EDDAV:  cpu time     25.8089: real time     25.8259
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.8633: real time     29.8820

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.5835162E-02  (-0.3568031E-01)
 number of electron     762.0000033 magnetization       0.0000000
 augmentation part      -16.2545449 magnetization      -0.0000102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.58539699
  -Hartree energ DENC   =    -10758.45600945
  -exchange      EXHF   =      2069.62826908
  -V(xc)+E(xc)   XCENC  =      1528.30686170
  PAW double counting   =     61010.92131533   -60403.02625090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14460318
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24285641 eV

  energy without entropy =    -1021.24285641  energy(sigma->0) =    -1021.24285641
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2777: real time      0.2959
    SETDIJ:  cpu time      3.6959: real time      3.6976
     EDDAV:  cpu time     27.3939: real time     27.4127
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4470: real time     31.4862

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.5785486E-02  (-0.2698859E-02)
 number of electron     762.0000033 magnetization       0.0000000
 augmentation part      -16.2544035 magnetization       0.0001563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.58539699
  -Hartree energ DENC   =    -10758.45310451
  -exchange      EXHF   =      2069.62991842
  -V(xc)+E(xc)   XCENC  =      1528.30667773
  PAW double counting   =     61011.02677765   -60403.13099365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15547855
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24864190 eV

  energy without entropy =    -1021.24864190  energy(sigma->0) =    -1021.24864190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2955
    SETDIJ:  cpu time      3.6961: real time      3.6977
     EDDAV:  cpu time     27.7422: real time     27.7628
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7990: real time     31.8348

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.4617722E-03  (-0.2573674E-03)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2541468 magnetization       0.0003921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.58539699
  -Hartree energ DENC   =    -10758.45824657
  -exchange      EXHF   =      2069.63069867
  -V(xc)+E(xc)   XCENC  =      1528.30687124
  PAW double counting   =     61011.05596234   -60403.16022650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15172386
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24910367 eV

  energy without entropy =    -1021.24910367  energy(sigma->0) =    -1021.24910367
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2964
    SETDIJ:  cpu time      3.7030: real time      3.7044
     EDDAV:  cpu time     28.1441: real time     28.1630
       DOS:  cpu time      0.0012: real time      0.0018
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.2077: real time     32.2435

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) : 0.1087013E-04  (-0.5605914E-04)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2543464 magnetization       0.0005348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.58539699
  -Hartree energ DENC   =    -10758.45573140
  -exchange      EXHF   =      2069.62775406
  -V(xc)+E(xc)   XCENC  =      1528.30648123
  PAW double counting   =     61011.04880823   -60403.15355697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15040896
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24909280 eV

  energy without entropy =    -1021.24909280  energy(sigma->0) =    -1021.24909280
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2850: real time      0.2962
    SETDIJ:  cpu time      3.6980: real time      3.6998
     EDDAV:  cpu time     27.9857: real time     28.0045
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0792: real time      0.0792
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     32.0505: real time     32.0822

 eigenvalue-minimisations  :  3472
 total energy-change (2. order) :-0.1024936E-04  (-0.2253901E-04)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2545615 magnetization       0.0005454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.58539699
  -Hartree energ DENC   =    -10758.45436365
  -exchange      EXHF   =      2069.62804825
  -V(xc)+E(xc)   XCENC  =      1528.30644854
  PAW double counting   =     61011.03485199   -60403.13917503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15247415
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24910305 eV

  energy without entropy =    -1021.24910305  energy(sigma->0) =    -1021.24910305
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2971: real time      0.2971
    SETDIJ:  cpu time      3.7005: real time      3.7025
     EDDAV:  cpu time     28.1572: real time     28.1772
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2340: real time     32.2559

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.3977284E-05  (-0.8530265E-05)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2545705 magnetization       0.0005432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.58539699
  -Hartree energ DENC   =    -10758.45205664
  -exchange      EXHF   =      2069.62817374
  -V(xc)+E(xc)   XCENC  =      1528.30652247
  PAW double counting   =     61011.01895469   -60403.12247086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15579144
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24910703 eV

  energy without entropy =    -1021.24910703  energy(sigma->0) =    -1021.24910703
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2962
    SETDIJ:  cpu time      3.6987: real time      3.7006
     EDDAV:  cpu time     27.6637: real time     27.6822
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7207: real time     31.7582

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) :-0.3192492E-05  (-0.3490419E-05)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2545960 magnetization       0.0005350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.58539699
  -Hartree energ DENC   =    -10758.44802068
  -exchange      EXHF   =      2069.62752161
  -V(xc)+E(xc)   XCENC  =      1528.30641004
  PAW double counting   =     61011.01377933   -60403.11686545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15949608
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24911022 eV

  energy without entropy =    -1021.24911022  energy(sigma->0) =    -1021.24911022
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2960
    SETDIJ:  cpu time      3.7012: real time      3.7030
     EDDAV:  cpu time     26.5063: real time     26.5246
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.5674: real time     30.6030

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.1530786E-05  (-0.1473937E-05)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2545875 magnetization       0.0005452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.58539699
  -Hartree energ DENC   =    -10758.44683747
  -exchange      EXHF   =      2069.62788846
  -V(xc)+E(xc)   XCENC  =      1528.30641289
  PAW double counting   =     61011.00702936   -60403.10982353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16134248
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24911175 eV

  energy without entropy =    -1021.24911175  energy(sigma->0) =    -1021.24911175
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2953
    SETDIJ:  cpu time      3.7004: real time      3.7018
     EDDAV:  cpu time     26.1183: real time     26.1361
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.1782: real time     30.2131

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.1111185E-05  (-0.9087009E-06)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2545800 magnetization       0.0005639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.58539699
  -Hartree energ DENC   =    -10758.44603097
  -exchange      EXHF   =      2069.62793107
  -V(xc)+E(xc)   XCENC  =      1528.30640241
  PAW double counting   =     61011.00367353   -60403.10633626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16231365
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24911286 eV

  energy without entropy =    -1021.24911286  energy(sigma->0) =    -1021.24911286
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2960
    SETDIJ:  cpu time      3.6926: real time      3.6938
     EDDAV:  cpu time     25.1765: real time     25.1929
       DOS:  cpu time      0.0012: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.1485: real time     29.1839

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.8827610E-06  (-0.5231817E-06)
 number of electron     762.0000034 magnetization       0.0000000
 augmentation part      -16.2545800 magnetization       0.0005639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55072.58539699
  -Hartree energ DENC   =    -10758.44544385
  -exchange      EXHF   =      2069.62791774
  -V(xc)+E(xc)   XCENC  =      1528.30638745
  PAW double counting   =     61011.00113925   -60403.10374392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16293143
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24911374 eV

  energy without entropy =    -1021.24911374  energy(sigma->0) =    -1021.24911374
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6678       2 -73.6613       3 -73.6733       4 -73.6637       5 -73.7195
       6 -73.6624       7 -73.6656       8 -73.7029       9 -73.5241      10 -73.6634
      11 -73.7166      12 -73.7322      13 -73.6820      14 -73.6066      15 -73.5914
      16 -73.7283      17 -69.8406      18 -73.6511      19 -73.6686      20 -73.5557
      21 -69.8357      22 -73.6084      23 -73.6671      24 -73.7317      25 -73.6141
      26 -73.5846      27 -73.6551      28 -73.6523      29 -73.6478      30 -73.6502
      31 -73.5963      32 -73.6664      33 -61.2860      34 -61.1406      35 -61.3073
      36 -61.1614      37 -61.3689      38 -61.3223      39 -61.1720      40 -61.2370
      41 -61.2620      42 -61.3728      43 -61.2237      44 -61.1572      45 -61.2957
      46 -61.3348      47 -61.1563      48 -61.2285      49 -61.2414      50 -61.2819
      51 -61.2375      52 -61.2081      53 -61.2373      54 -61.3231      55 -61.2187
      56 -61.2006      57 -61.3309      58 -61.3711      59 -61.2501      60 -61.1422
      61 -61.2657      62 -61.2520      63 -61.3229      64 -61.4865      65 -61.2037
      66 -61.2460      67 -61.3193      68 -61.1540      69 -61.2649      70 -61.2819
      71 -61.2606      72 -61.1536      73 -61.1821      74 -61.3271      75 -61.2097
      76 -61.3118      77 -61.2719      78 -61.2053      79 -61.1507      80 -61.0187
      81 -61.2198      82 -61.4889      83 -61.1580      84 -61.2960      85 -61.3010
      86 -61.2389      87 -61.2219      88 -61.2891      89 -61.1962      90 -61.2488
      91 -61.2112      92 -61.1960      93 -61.1822      94 -61.3045      95 -61.2873



 E-fermi :   7.9432     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9649348525

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5279      1.00000
      2     -30.3830      1.00000
      3     -30.3818      1.00000
      4     -30.3789      1.00000
      5     -30.3763      1.00000
      6     -30.3731      1.00000
      7     -30.3419      1.00000
      8     -30.3142      1.00000
      9     -30.3111      1.00000
     10     -30.3088      1.00000
     11     -30.3073      1.00000
     12     -30.2963      1.00000
     13     -30.2926      1.00000
     14     -30.2894      1.00000
     15     -30.2853      1.00000
     16     -30.2824      1.00000
     17     -30.2714      1.00000
     18     -30.2685      1.00000
     19     -30.2629      1.00000
     20     -30.2588      1.00000
     21     -30.2521      1.00000
     22     -30.2276      1.00000
     23     -30.2167      1.00000
     24     -30.2149      1.00000
     25     -30.2085      1.00000
     26     -30.1949      1.00000
     27     -30.1918      1.00000
     28     -30.1876      1.00000
     29     -30.1746      1.00000
     30     -30.1633      1.00000
     31     -28.3534      1.00000
     32     -27.9312      1.00000
     33     -16.1031      1.00000
     34     -16.0431      1.00000
     35     -16.0390      1.00000
     36     -15.7724      1.00000
     37     -15.6944      1.00000
     38     -15.6841      1.00000
     39     -15.6778      1.00000
     40     -15.4124      1.00000
     41     -15.3112      1.00000
     42     -15.3004      1.00000
     43     -15.2866      1.00000
     44     -15.2767      1.00000
     45     -15.2542      1.00000
     46     -15.2477      1.00000
     47     -15.2378      1.00000
     48     -15.2112      1.00000
     49     -15.1959      1.00000
     50     -15.1729      1.00000
     51     -15.1643      1.00000
     52     -15.1613      1.00000
     53     -15.1549      1.00000
     54     -15.1458      1.00000
     55     -15.1430      1.00000
     56     -15.1374      1.00000
     57     -15.1357      1.00000
     58     -15.1274      1.00000
     59     -15.1114      1.00000
     60     -15.1039      1.00000
     61     -15.1015      1.00000
     62     -15.0939      1.00000
     63     -15.0763      1.00000
     64     -15.0229      1.00000
     65     -15.0023      1.00000
     66     -14.9268      1.00000
     67     -14.8950      1.00000
     68     -14.8727      1.00000
     69     -14.5834      1.00000
     70     -14.4511      1.00000
     71     -14.4414      1.00000
     72     -14.4321      1.00000
     73     -14.3752      1.00000
     74     -14.3461      1.00000
     75     -14.3413      1.00000
     76     -14.3142      1.00000
     77     -14.2690      1.00000
     78     -14.2625      1.00000
     79     -14.2549      1.00000
     80     -14.2327      1.00000
     81     -13.8365      1.00000
     82     -13.2833      1.00000
     83     -13.1850      1.00000
     84     -13.1721      1.00000
     85     -13.1565      1.00000
     86     -13.1553      1.00000
     87     -13.1158      1.00000
     88     -13.1143      1.00000
     89     -12.9955      1.00000
     90     -12.7837      1.00000
     91     -12.7768      1.00000
     92     -12.7607      1.00000
     93     -12.7356      1.00000
     94     -12.7345      1.00000
     95     -12.3379      1.00000
     96     -12.0658      1.00000
     97     -12.0592      1.00000
     98     -12.0405      1.00000
     99     -12.0379      1.00000
    100     -12.0331      1.00000
    101     -12.0319      1.00000
    102     -12.0031      1.00000
    103     -11.9803      1.00000
    104     -11.9669      1.00000
    105     -11.9498      1.00000
    106     -11.8967      1.00000
    107     -11.8806      1.00000
    108     -11.7086      1.00000
    109     -11.7031      1.00000
    110     -11.6946      1.00000
    111     -11.6873      1.00000
    112     -11.6776      1.00000
    113     -11.6719      1.00000
    114     -11.6628      1.00000
    115     -11.6607      1.00000
    116     -11.6573      1.00000
    117     -11.6442      1.00000
    118     -11.6398      1.00000
    119     -11.6263      1.00000
    120     -11.6192      1.00000
    121     -11.6157      1.00000
    122     -11.6097      1.00000
    123     -11.6065      1.00000
    124     -11.6032      1.00000
    125     -11.5998      1.00000
    126     -11.5935      1.00000
    127     -11.5932      1.00000
    128     -11.5916      1.00000
    129     -11.5885      1.00000
    130     -11.5859      1.00000
    131     -11.5790      1.00000
    132     -11.5670      1.00000
    133     -11.5634      1.00000
    134     -11.3983      1.00000
    135     -11.3859      1.00000
    136     -11.3479      1.00000
    137     -11.3299      1.00000
    138     -11.0454      1.00000
    139     -11.0030      1.00000
    140     -10.9321      1.00000
    141     -10.9311      1.00000
    142     -10.6876      1.00000
    143     -10.3805      1.00000
    144     -10.0809      1.00000
    145     -10.0768      1.00000
    146     -10.0492      1.00000
    147     -10.0289      1.00000
    148     -10.0151      1.00000
    149      -9.9811      1.00000
    150      -9.9618      1.00000
    151      -9.9388      1.00000
    152      -9.9367      1.00000
    153      -9.9101      1.00000
    154      -9.8458      1.00000
    155      -9.6470      1.00000
    156      -9.6088      1.00000
    157      -9.5727      1.00000
    158      -9.5636      1.00000
    159      -9.5565      1.00000
    160      -9.5123      1.00000
    161      -9.5066      1.00000
    162      -9.5003      1.00000
    163      -9.4974      1.00000
    164      -9.4497      1.00000
    165      -9.4326      1.00000
    166      -9.4245      1.00000
    167      -9.4195      1.00000
    168      -9.3687      1.00000
    169      -9.3660      1.00000
    170      -9.3522      1.00000
    171      -9.2958      1.00000
    172      -9.2925      1.00000
    173      -9.2799      1.00000
    174      -9.2494      1.00000
    175      -9.2420      1.00000
    176      -9.2328      1.00000
    177      -9.2145      1.00000
    178      -9.1644      1.00000
    179      -9.0233      1.00000
    180      -9.0180      1.00000
    181      -9.0068      1.00000
    182      -8.8754      1.00000
    183      -8.8709      1.00000
    184      -8.7867      1.00000
    185      -8.6056      1.00000
    186      -8.4321      1.00000
    187      -8.4131      1.00000
    188      -8.4100      1.00000
    189      -7.7799      1.00000
    190      -7.6772      1.00000
    191      -7.6680      1.00000
    192       0.2623      1.00000
    193       0.2633      1.00000
    194       0.2686      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2872      1.00000
    198       1.1698      1.00000
    199       1.1907      1.00000
    200       1.1931      1.00000
    201       1.2022      1.00000
    202       1.2187      1.00000
    203       1.2510      1.00000
    204       1.2532      1.00000
    205       1.2559      1.00000
    206       1.2622      1.00000
    207       1.2634      1.00000
    208       1.2895      1.00000
    209       1.3242      1.00000
    210       1.3274      1.00000
    211       1.3331      1.00000
    212       1.3436      1.00000
    213       1.3447      1.00000
    214       1.3536      1.00000
    215       1.3609      1.00000
    216       1.3749      1.00000
    217       1.3761      1.00000
    218       1.3859      1.00000
    219       1.4036      1.00000
    220       1.4256      1.00000
    221       1.4604      1.00000
    222       1.4637      1.00000
    223       1.4729      1.00000
    224       1.5850      1.00000
    225       1.5934      1.00000
    226       1.6023      1.00000
    227       1.6290      1.00000
    228       1.6296      1.00000
    229       1.6378      1.00000
    230       1.6389      1.00000
    231       1.6430      1.00000
    232       1.6758      1.00000
    233       1.6797      1.00000
    234       1.6835      1.00000
    235       1.6873      1.00000
    236       1.6944      1.00000
    237       1.6980      1.00000
    238       1.7205      1.00000
    239       1.7221      1.00000
    240       1.7254      1.00000
    241       1.7293      1.00000
    242       1.7426      1.00000
    243       1.7476      1.00000
    244       1.7947      1.00000
    245       1.8164      1.00000
    246       1.8248      1.00000
    247       1.8602      1.00000
    248       1.8722      1.00000
    249       1.8982      1.00000
    250       1.9117      1.00000
    251       1.9820      1.00000
    252       1.9851      1.00000
    253       2.0130      1.00000
    254       2.0150      1.00000
    255       2.0275      1.00000
    256       2.0393      1.00000
    257       2.0970      1.00000
    258       2.1049      1.00000
    259       2.1289      1.00000
    260       2.1516      1.00000
    261       2.1858      1.00000
    262       2.1923      1.00000
    263       2.2431      1.00000
    264       2.2518      1.00000
    265       2.2553      1.00000
    266       2.4906      1.00000
    267       2.4992      1.00000
    268       2.5080      1.00000
    269       2.5102      1.00000
    270       2.5169      1.00000
    271       2.5197      1.00000
    272       2.5414      1.00000
    273       2.5517      1.00000
    274       2.5664      1.00000
    275       2.6651      1.00000
    276       2.6883      1.00000
    277       2.6970      1.00000
    278       2.8831      1.00000
    279       2.9639      1.00000
    280       2.9731      1.00000
    281       2.9777      1.00000
    282       3.0071      1.00000
    283       3.0201      1.00000
    284       3.0366      1.00000
    285       3.0467      1.00000
    286       3.0748      1.00000
    287       3.0897      1.00000
    288       3.1190      1.00000
    289       3.1324      1.00000
    290       3.1349      1.00000
    291       3.1620      1.00000
    292       3.1826      1.00000
    293       3.2004      1.00000
    294       3.2020      1.00000
    295       3.2249      1.00000
    296       3.2349      1.00000
    297       3.2430      1.00000
    298       3.2708      1.00000
    299       3.2811      1.00000
    300       3.2850      1.00000
    301       3.2991      1.00000
    302       3.3086      1.00000
    303       3.3132      1.00000
    304       3.3245      1.00000
    305       3.3283      1.00000
    306       3.3334      1.00000
    307       3.3396      1.00000
    308       3.3667      1.00000
    309       3.3679      1.00000
    310       3.3801      1.00000
    311       3.3813      1.00000
    312       3.3938      1.00000
    313       3.4468      1.00000
    314       3.4501      1.00000
    315       3.4608      1.00000
    316       3.4624      1.00000
    317       3.4723      1.00000
    318       3.5213      1.00000
    319       3.5252      1.00000
    320       3.5310      1.00000
    321       3.5511      1.00000
    322       3.5824      1.00000
    323       3.6028      1.00000
    324       3.6135      1.00000
    325       3.6238      1.00000
    326       3.6291      1.00000
    327       3.6676      1.00000
    328       3.7184      1.00000
    329       3.7242      1.00000
    330       3.7355      1.00000
    331       3.7512      1.00000
    332       3.7865      1.00000
    333       3.7970      1.00000
    334       3.8047      1.00000
    335       3.8439      1.00000
    336       3.8491      1.00000
    337       3.8516      1.00000
    338       3.8737      1.00000
    339       3.8749      1.00000
    340       3.8784      1.00000
    341       3.8832      1.00000
    342       3.9050      1.00000
    343       3.9082      1.00000
    344       3.9104      1.00000
    345       3.9128      1.00000
    346       3.9142      1.00000
    347       3.9357      1.00000
    348       3.9477      1.00000
    349       3.9498      1.00000
    350       3.9830      1.00000
    351       3.9993      1.00000
    352       4.0032      1.00000
    353       4.0160      1.00000
    354       4.0950      1.00000
    355       4.1059      1.00000
    356       4.1111      1.00000
    357       4.3190      1.00000
    358       4.3617      1.00000
    359       4.3928      1.00000
    360       4.4037      1.00000
    361       4.4070      1.00000
    362       4.4235      1.00000
    363       4.4437      1.00000
    364       4.4507      1.00000
    365       4.4644      1.00000
    366       4.4674      1.00000
    367       4.4686      1.00000
    368       4.4858      1.00000
    369       4.6453      1.00000
    370       4.6474      1.00000
    371       4.6563      1.00000
    372       4.7060      1.00000
    373       4.7267      1.00000
    374       4.7279      1.00000
    375       4.7291      1.00000
    376       4.7431      1.00000
    377       4.7592      1.00000
    378       4.7775      1.00000
    379       4.7819      1.00000
    380       4.7878      1.00000
    381       7.7199      1.00000
    382       8.4653      0.00000
    383       8.4683      0.00000
    384       8.4828      0.00000
    385       8.4960      0.00000
    386       8.5523      0.00000
    387       8.5661      0.00000
    388       8.5678      0.00000
    389       8.5731      0.00000
    390       8.5742      0.00000
    391       8.5901      0.00000
    392       8.6231      0.00000
    393       8.6310      0.00000
    394       8.6399      0.00000
    395       8.6434      0.00000
    396       8.6442      0.00000
    397       8.6487      0.00000
    398       8.6512      0.00000
    399       8.6541      0.00000
    400       8.6552      0.00000
    401       8.6562      0.00000
    402       8.6619      0.00000
    403       8.6731      0.00000
    404       8.6772      0.00000
    405       8.6791      0.00000
    406       8.6831      0.00000
    407       8.6994      0.00000
    408       8.7027      0.00000
    409       8.7120      0.00000
    410       8.7144      0.00000
    411       8.7397      0.00000
    412       8.7433      0.00000
    413       8.7486      0.00000
    414       8.7644      0.00000
    415       8.7705      0.00000
    416       8.7710      0.00000
    417       8.7716      0.00000
    418       8.7753      0.00000
    419       8.7779      0.00000
    420       8.7781      0.00000
    421       8.7789      0.00000
    422       8.7840      0.00000
    423       8.7852      0.00000
    424       8.7882      0.00000
    425       8.7892      0.00000
    426       8.7906      0.00000
    427       8.7910      0.00000
    428       8.7919      0.00000
    429       8.7955      0.00000
    430       8.8028      0.00000
    431       8.8122      0.00000
    432       8.8156      0.00000
    433       8.8188      0.00000
    434       8.8223      0.00000
    435       8.8258      0.00000
    436       8.8319      0.00000
    437       8.8411      0.00000
    438       8.8429      0.00000
    439       8.8549      0.00000
    440       8.8576      0.00000
    441       8.8633      0.00000
    442       8.8677      0.00000
    443       8.8735      0.00000
    444       8.8759      0.00000
    445       8.8781      0.00000
    446       8.8822      0.00000
    447       8.8846      0.00000
    448       8.8859      0.00000
    449       8.8922      0.00000
    450       8.8995      0.00000
    451       8.9038      0.00000
    452       8.9269      0.00000
    453       8.9397      0.00000
    454       8.9493      0.00000
    455       8.9546      0.00000
    456       8.9645      0.00000
    457       8.9663      0.00000
    458       8.9673      0.00000
    459       8.9744      0.00000
    460       8.9758      0.00000
    461       8.9795      0.00000
    462       8.9802      0.00000
    463       8.9842      0.00000
    464       8.9859      0.00000
 Fermi energy:         7.9432316594

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5278      1.00000
      2     -30.3829      1.00000
      3     -30.3818      1.00000
      4     -30.3788      1.00000
      5     -30.3761      1.00000
      6     -30.3728      1.00000
      7     -30.3418      1.00000
      8     -30.3140      1.00000
      9     -30.3110      1.00000
     10     -30.3088      1.00000
     11     -30.3074      1.00000
     12     -30.2962      1.00000
     13     -30.2924      1.00000
     14     -30.2894      1.00000
     15     -30.2853      1.00000
     16     -30.2819      1.00000
     17     -30.2709      1.00000
     18     -30.2670      1.00000
     19     -30.2635      1.00000
     20     -30.2592      1.00000
     21     -30.2524      1.00000
     22     -30.2274      1.00000
     23     -30.2169      1.00000
     24     -30.2150      1.00000
     25     -30.2086      1.00000
     26     -30.1944      1.00000
     27     -30.1900      1.00000
     28     -30.1867      1.00000
     29     -30.1763      1.00000
     30     -30.1648      1.00000
     31     -28.3598      1.00000
     32     -27.9267      1.00000
     33     -16.1031      1.00000
     34     -16.0430      1.00000
     35     -16.0390      1.00000
     36     -15.7723      1.00000
     37     -15.6945      1.00000
     38     -15.6840      1.00000
     39     -15.6778      1.00000
     40     -15.4124      1.00000
     41     -15.3110      1.00000
     42     -15.3003      1.00000
     43     -15.2867      1.00000
     44     -15.2762      1.00000
     45     -15.2542      1.00000
     46     -15.2479      1.00000
     47     -15.2378      1.00000
     48     -15.2113      1.00000
     49     -15.1959      1.00000
     50     -15.1728      1.00000
     51     -15.1642      1.00000
     52     -15.1611      1.00000
     53     -15.1549      1.00000
     54     -15.1458      1.00000
     55     -15.1430      1.00000
     56     -15.1373      1.00000
     57     -15.1357      1.00000
     58     -15.1274      1.00000
     59     -15.1114      1.00000
     60     -15.1039      1.00000
     61     -15.1015      1.00000
     62     -15.0939      1.00000
     63     -15.0764      1.00000
     64     -15.0229      1.00000
     65     -15.0024      1.00000
     66     -14.9262      1.00000
     67     -14.8956      1.00000
     68     -14.8728      1.00000
     69     -14.5833      1.00000
     70     -14.4511      1.00000
     71     -14.4415      1.00000
     72     -14.4322      1.00000
     73     -14.3751      1.00000
     74     -14.3462      1.00000
     75     -14.3414      1.00000
     76     -14.3141      1.00000
     77     -14.2691      1.00000
     78     -14.2626      1.00000
     79     -14.2550      1.00000
     80     -14.2330      1.00000
     81     -13.8368      1.00000
     82     -13.2833      1.00000
     83     -13.1850      1.00000
     84     -13.1721      1.00000
     85     -13.1565      1.00000
     86     -13.1553      1.00000
     87     -13.1159      1.00000
     88     -13.1145      1.00000
     89     -12.9956      1.00000
     90     -12.7837      1.00000
     91     -12.7765      1.00000
     92     -12.7610      1.00000
     93     -12.7356      1.00000
     94     -12.7344      1.00000
     95     -12.3378      1.00000
     96     -12.0657      1.00000
     97     -12.0591      1.00000
     98     -12.0395      1.00000
     99     -12.0372      1.00000
    100     -12.0337      1.00000
    101     -12.0326      1.00000
    102     -12.0030      1.00000
    103     -11.9800      1.00000
    104     -11.9667      1.00000
    105     -11.9501      1.00000
    106     -11.8964      1.00000
    107     -11.8806      1.00000
    108     -11.7086      1.00000
    109     -11.7031      1.00000
    110     -11.6944      1.00000
    111     -11.6873      1.00000
    112     -11.6774      1.00000
    113     -11.6719      1.00000
    114     -11.6625      1.00000
    115     -11.6608      1.00000
    116     -11.6575      1.00000
    117     -11.6441      1.00000
    118     -11.6397      1.00000
    119     -11.6261      1.00000
    120     -11.6193      1.00000
    121     -11.6156      1.00000
    122     -11.6095      1.00000
    123     -11.6058      1.00000
    124     -11.6027      1.00000
    125     -11.5996      1.00000
    126     -11.5933      1.00000
    127     -11.5928      1.00000
    128     -11.5918      1.00000
    129     -11.5889      1.00000
    130     -11.5861      1.00000
    131     -11.5795      1.00000
    132     -11.5671      1.00000
    133     -11.5633      1.00000
    134     -11.3981      1.00000
    135     -11.3862      1.00000
    136     -11.3486      1.00000
    137     -11.3283      1.00000
    138     -11.0421      1.00000
    139     -11.0020      1.00000
    140     -10.9374      1.00000
    141     -10.9316      1.00000
    142     -10.6891      1.00000
    143     -10.3817      1.00000
    144     -10.0808      1.00000
    145     -10.0768      1.00000
    146     -10.0491      1.00000
    147     -10.0289      1.00000
    148     -10.0149      1.00000
    149      -9.9814      1.00000
    150      -9.9619      1.00000
    151      -9.9393      1.00000
    152      -9.9368      1.00000
    153      -9.9106      1.00000
    154      -9.8458      1.00000
    155      -9.6473      1.00000
    156      -9.6094      1.00000
    157      -9.5741      1.00000
    158      -9.5630      1.00000
    159      -9.5560      1.00000
    160      -9.5119      1.00000
    161      -9.5069      1.00000
    162      -9.5004      1.00000
    163      -9.4970      1.00000
    164      -9.4487      1.00000
    165      -9.4354      1.00000
    166      -9.4251      1.00000
    167      -9.4180      1.00000
    168      -9.3683      1.00000
    169      -9.3663      1.00000
    170      -9.3522      1.00000
    171      -9.2977      1.00000
    172      -9.2909      1.00000
    173      -9.2795      1.00000
    174      -9.2514      1.00000
    175      -9.2421      1.00000
    176      -9.2313      1.00000
    177      -9.2145      1.00000
    178      -9.1644      1.00000
    179      -9.0246      1.00000
    180      -9.0197      1.00000
    181      -9.0128      1.00000
    182      -8.8734      1.00000
    183      -8.8665      1.00000
    184      -8.7843      1.00000
    185      -8.6074      1.00000
    186      -8.4304      1.00000
    187      -8.4130      1.00000
    188      -8.4083      1.00000
    189      -7.7798      1.00000
    190      -7.6770      1.00000
    191      -7.6676      1.00000
    192       0.2623      1.00000
    193       0.2633      1.00000
    194       0.2686      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2872      1.00000
    198       1.1698      1.00000
    199       1.1907      1.00000
    200       1.1930      1.00000
    201       1.2020      1.00000
    202       1.2187      1.00000
    203       1.2508      1.00000
    204       1.2532      1.00000
    205       1.2559      1.00000
    206       1.2622      1.00000
    207       1.2634      1.00000
    208       1.2894      1.00000
    209       1.3242      1.00000
    210       1.3274      1.00000
    211       1.3329      1.00000
    212       1.3437      1.00000
    213       1.3446      1.00000
    214       1.3534      1.00000
    215       1.3609      1.00000
    216       1.3749      1.00000
    217       1.3760      1.00000
    218       1.3859      1.00000
    219       1.4034      1.00000
    220       1.4256      1.00000
    221       1.4605      1.00000
    222       1.4641      1.00000
    223       1.4725      1.00000
    224       1.5850      1.00000
    225       1.5934      1.00000
    226       1.6024      1.00000
    227       1.6285      1.00000
    228       1.6290      1.00000
    229       1.6382      1.00000
    230       1.6393      1.00000
    231       1.6431      1.00000
    232       1.6757      1.00000
    233       1.6795      1.00000
    234       1.6837      1.00000
    235       1.6875      1.00000
    236       1.6941      1.00000
    237       1.6978      1.00000
    238       1.7206      1.00000
    239       1.7222      1.00000
    240       1.7253      1.00000
    241       1.7292      1.00000
    242       1.7425      1.00000
    243       1.7476      1.00000
    244       1.7946      1.00000
    245       1.8163      1.00000
    246       1.8249      1.00000
    247       1.8618      1.00000
    248       1.8708      1.00000
    249       1.8981      1.00000
    250       1.9117      1.00000
    251       1.9821      1.00000
    252       1.9852      1.00000
    253       2.0130      1.00000
    254       2.0150      1.00000
    255       2.0274      1.00000
    256       2.0393      1.00000
    257       2.0963      1.00000
    258       2.1047      1.00000
    259       2.1289      1.00000
    260       2.1520      1.00000
    261       2.1859      1.00000
    262       2.1927      1.00000
    263       2.2429      1.00000
    264       2.2519      1.00000
    265       2.2552      1.00000
    266       2.4906      1.00000
    267       2.4991      1.00000
    268       2.5088      1.00000
    269       2.5095      1.00000
    270       2.5167      1.00000
    271       2.5197      1.00000
    272       2.5414      1.00000
    273       2.5517      1.00000
    274       2.5664      1.00000
    275       2.6651      1.00000
    276       2.6882      1.00000
    277       2.6971      1.00000
    278       2.8831      1.00000
    279       2.9637      1.00000
    280       2.9731      1.00000
    281       2.9777      1.00000
    282       3.0071      1.00000
    283       3.0200      1.00000
    284       3.0366      1.00000
    285       3.0467      1.00000
    286       3.0747      1.00000
    287       3.0897      1.00000
    288       3.1170      1.00000
    289       3.1326      1.00000
    290       3.1370      1.00000
    291       3.1619      1.00000
    292       3.1822      1.00000
    293       3.2007      1.00000
    294       3.2018      1.00000
    295       3.2246      1.00000
    296       3.2371      1.00000
    297       3.2409      1.00000
    298       3.2708      1.00000
    299       3.2811      1.00000
    300       3.2850      1.00000
    301       3.2994      1.00000
    302       3.3091      1.00000
    303       3.3125      1.00000
    304       3.3244      1.00000
    305       3.3278      1.00000
    306       3.3332      1.00000
    307       3.3396      1.00000
    308       3.3664      1.00000
    309       3.3677      1.00000
    310       3.3801      1.00000
    311       3.3820      1.00000
    312       3.3938      1.00000
    313       3.4467      1.00000
    314       3.4502      1.00000
    315       3.4605      1.00000
    316       3.4623      1.00000
    317       3.4726      1.00000
    318       3.5213      1.00000
    319       3.5250      1.00000
    320       3.5309      1.00000
    321       3.5511      1.00000
    322       3.5828      1.00000
    323       3.6028      1.00000
    324       3.6133      1.00000
    325       3.6235      1.00000
    326       3.6289      1.00000
    327       3.6672      1.00000
    328       3.7186      1.00000
    329       3.7255      1.00000
    330       3.7340      1.00000
    331       3.7511      1.00000
    332       3.7862      1.00000
    333       3.7973      1.00000
    334       3.8048      1.00000
    335       3.8442      1.00000
    336       3.8483      1.00000
    337       3.8522      1.00000
    338       3.8730      1.00000
    339       3.8752      1.00000
    340       3.8784      1.00000
    341       3.8833      1.00000
    342       3.9049      1.00000
    343       3.9066      1.00000
    344       3.9102      1.00000
    345       3.9134      1.00000
    346       3.9154      1.00000
    347       3.9361      1.00000
    348       3.9477      1.00000
    349       3.9497      1.00000
    350       3.9829      1.00000
    351       4.0000      1.00000
    352       4.0021      1.00000
    353       4.0160      1.00000
    354       4.0951      1.00000
    355       4.1053      1.00000
    356       4.1120      1.00000
    357       4.3190      1.00000
    358       4.3622      1.00000
    359       4.3925      1.00000
    360       4.4037      1.00000
    361       4.4070      1.00000
    362       4.4234      1.00000
    363       4.4437      1.00000
    364       4.4504      1.00000
    365       4.4655      1.00000
    366       4.4675      1.00000
    367       4.4677      1.00000
    368       4.4858      1.00000
    369       4.6453      1.00000
    370       4.6474      1.00000
    371       4.6561      1.00000
    372       4.7060      1.00000
    373       4.7273      1.00000
    374       4.7275      1.00000
    375       4.7288      1.00000
    376       4.7430      1.00000
    377       4.7594      1.00000
    378       4.7772      1.00000
    379       4.7823      1.00000
    380       4.7875      1.00000
    381       7.6999      1.00000
    382       8.4656      0.00000
    383       8.4686      0.00000
    384       8.4830      0.00000
    385       8.4959      0.00000
    386       8.5529      0.00000
    387       8.5671      0.00000
    388       8.5689      0.00000
    389       8.5734      0.00000
    390       8.5742      0.00000
    391       8.5901      0.00000
    392       8.6232      0.00000
    393       8.6311      0.00000
    394       8.6402      0.00000
    395       8.6437      0.00000
    396       8.6444      0.00000
    397       8.6509      0.00000
    398       8.6524      0.00000
    399       8.6538      0.00000
    400       8.6549      0.00000
    401       8.6556      0.00000
    402       8.6619      0.00000
    403       8.6737      0.00000
    404       8.6774      0.00000
    405       8.6794      0.00000
    406       8.6831      0.00000
    407       8.6992      0.00000
    408       8.7037      0.00000
    409       8.7111      0.00000
    410       8.7149      0.00000
    411       8.7398      0.00000
    412       8.7430      0.00000
    413       8.7502      0.00000
    414       8.7649      0.00000
    415       8.7710      0.00000
    416       8.7717      0.00000
    417       8.7717      0.00000
    418       8.7757      0.00000
    419       8.7779      0.00000
    420       8.7782      0.00000
    421       8.7791      0.00000
    422       8.7848      0.00000
    423       8.7851      0.00000
    424       8.7883      0.00000
    425       8.7892      0.00000
    426       8.7908      0.00000
    427       8.7911      0.00000
    428       8.7921      0.00000
    429       8.7957      0.00000
    430       8.8026      0.00000
    431       8.8126      0.00000
    432       8.8156      0.00000
    433       8.8187      0.00000
    434       8.8235      0.00000
    435       8.8258      0.00000
    436       8.8323      0.00000
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    442       8.8671      0.00000
    443       8.8731      0.00000
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    450       8.8994      0.00000
    451       8.9038      0.00000
    452       8.9273      0.00000
    453       8.9401      0.00000
    454       8.9496      0.00000
    455       8.9549      0.00000
    456       8.9645      0.00000
    457       8.9668      0.00000
    458       8.9675      0.00000
    459       8.9745      0.00000
    460       8.9762      0.00000
    461       8.9787      0.00000
    462       8.9814      0.00000
    463       8.9847      0.00000
    464       8.9899      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.757 -16.334   0.004   0.001   0.011  -0.003  -0.001  -0.007
-16.334   8.078  -0.002  -0.000  -0.006   0.002   0.000   0.004
  0.004  -0.002  10.595   0.003  -0.001  -5.315  -0.002   0.002
  0.001  -0.000   0.003  10.595  -0.001  -0.002  -5.315   0.002
  0.011  -0.006  -0.001  -0.001  10.594   0.002   0.002  -5.315
 -0.003   0.002  -5.315  -0.002   0.002  14.042   0.001  -0.002
 -0.001   0.000  -0.002  -5.315   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.002  -0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.000  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000  -0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000  -0.003   0.004   0.000   0.001
 -0.003   0.001  -0.001  -0.003  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.004  -0.001   0.000  -0.002
  0.002  -0.000  -0.000  -0.007  -0.001   0.000   0.003   0.000
  0.000  -0.000   0.003  -0.000  -0.006  -0.001   0.000   0.004
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.001  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.757 -16.334   0.004   0.001   0.011  -0.003  -0.001  -0.007
-16.334   8.078  -0.002  -0.000  -0.006   0.002   0.000   0.004
  0.004  -0.002  10.595   0.003  -0.001  -5.315  -0.002   0.002
  0.001  -0.000   0.003  10.595  -0.001  -0.002  -5.315   0.002
  0.011  -0.006  -0.001  -0.001  10.594   0.002   0.002  -5.315
 -0.003   0.002  -5.315  -0.002   0.002  14.042   0.001  -0.002
 -0.001   0.000  -0.002  -5.315   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.002  -0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.000  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000  -0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000  -0.003   0.004   0.000   0.001
 -0.003   0.001  -0.001  -0.003  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.004  -0.001   0.000  -0.002
  0.002  -0.000  -0.000  -0.007  -0.001   0.000   0.003   0.000
  0.000  -0.000   0.003  -0.000  -0.006  -0.001   0.000   0.004
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.001  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000   0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.002   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.004  -0.000   0.011  -0.001   0.000  -0.003  -0.009   0.023   0.001  -0.007   0.001  -0.001   0.006   0.000
  0.000   0.004   2.060   0.001  -0.000  -0.082  -0.001   0.000   0.006   0.002   0.001  -0.000   0.001  -0.000   0.000   0.000
  0.000  -0.000   0.001   2.060  -0.000  -0.001  -0.082   0.000  -0.000   0.004  -0.002   0.006  -0.001  -0.000   0.000  -0.000
  0.001   0.011  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002  -0.001  -0.000  -0.000   0.002  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.000   0.018   0.001  -0.000  -0.003  -0.001  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000   0.000  -0.001  -0.082   0.000   0.001   0.018  -0.000   0.000  -0.002   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.009   0.006  -0.000   0.002  -0.003   0.000  -0.001   0.770  -0.005   0.000   0.026   0.002   0.151  -0.001   0.000
  0.000   0.023   0.002   0.004  -0.001  -0.001  -0.002   0.000  -0.005   0.768  -0.003  -0.009  -0.001  -0.001   0.151  -0.001
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000  -0.003   0.265  -0.007  -0.001   0.000  -0.001   0.048
  0.000  -0.007  -0.000   0.006  -0.000   0.000  -0.003  -0.000   0.026  -0.009  -0.007   0.771   0.001   0.006  -0.002  -0.002
 -0.000   0.001   0.001  -0.001   0.002  -0.001   0.000  -0.000   0.002  -0.001  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.151  -0.001   0.000   0.006   0.001   0.031  -0.000   0.000
  0.000   0.006   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.151  -0.001  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.048  -0.002  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.006  -0.002  -0.002   0.151   0.000   0.002  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.000
  0.000   0.035   0.253   0.010  -0.004  -0.162  -0.009   0.001   0.038   0.005  -0.004  -0.020   0.016   0.007   0.000  -0.001
  0.000  -0.013  -0.002  -0.006   0.019   0.002   0.006  -0.024   0.021   0.100   0.010   0.059  -0.017   0.004   0.020   0.002
 -0.002   0.026   0.189  -0.006   0.001  -0.125  -0.005   0.001   0.030  -0.019   0.020   0.003   0.002   0.005  -0.004   0.003
  0.001  -0.020  -0.010  -0.314  -0.002   0.014   0.204   0.002   0.014  -0.012   0.009  -0.045   0.005   0.003  -0.002   0.001
 -0.001   0.042   0.001  -0.016   0.188   0.002   0.007  -0.126   0.021   0.004   0.031  -0.019   0.003   0.004   0.001   0.006
  0.003  -0.006   0.007   0.006  -0.004   0.001  -0.001  -0.000  -0.015   0.019   0.002   0.005   0.007  -0.003   0.004   0.000
 -0.000  -0.046   0.010  -0.000  -0.241  -0.005  -0.001   0.161  -0.001  -0.005   0.007  -0.010   0.022   0.000  -0.001   0.001
 -0.000  -0.039  -0.320  -0.013   0.006   0.185   0.010  -0.002  -0.043  -0.006   0.004   0.021  -0.018  -0.008  -0.001   0.001
 -0.000   0.013   0.004   0.009  -0.025  -0.002  -0.007   0.027  -0.023  -0.111  -0.011  -0.066   0.019  -0.004  -0.022  -0.002
  0.003  -0.029  -0.240   0.006  -0.000   0.143   0.006  -0.002  -0.034   0.020  -0.023  -0.003  -0.003  -0.006   0.004  -0.004
 -0.002   0.023   0.013   0.398   0.001  -0.015  -0.233  -0.002  -0.015   0.015  -0.011   0.052  -0.006  -0.003   0.002  -0.002
  0.001  -0.048   0.000   0.020  -0.239  -0.002  -0.009   0.143  -0.023  -0.004  -0.034   0.020  -0.004  -0.005  -0.001  -0.006
 -0.003   0.006  -0.008  -0.007   0.005  -0.001   0.001   0.000   0.016  -0.022  -0.003  -0.005  -0.008   0.003  -0.004  -0.000
 -0.000   0.053  -0.013  -0.001   0.307   0.006   0.002  -0.184   0.001   0.005  -0.008   0.011  -0.025  -0.000   0.001  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.50     10.97
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.950   0.784   9.614
    2        2.032   5.847   0.951   0.785   9.615
    3        2.032   5.847   0.949   0.784   9.612
    4        2.031   5.846   0.942   0.780   9.599
    5        2.030   5.844   0.931   0.774   9.579
    6        2.031   5.845   0.937   0.779   9.592
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.844   0.938   0.779   9.592
    9        2.042   5.840   1.024   0.813   9.719
   10        2.031   5.845   0.937   0.778   9.591
   11        2.031   5.843   0.938   0.780   9.592
   12        2.030   5.844   0.930   0.774   9.577
   13        2.031   5.846   0.940   0.779   9.597
   14        2.032   5.847   0.946   0.785   9.609
   15        2.032   5.847   0.948   0.786   9.612
   16        2.030   5.844   0.929   0.774   9.577
   17        2.073   5.813   0.736   1.177   9.799
   18        2.030   5.845   0.936   0.777   9.588
   19        2.032   5.847   0.949   0.784   9.612
   20        2.041   5.839   1.021   0.811   9.711
   21        2.073   5.815   0.741   1.177   9.805
   22        2.032   5.847   0.947   0.786   9.611
   23        2.032   5.847   0.949   0.784   9.612
   24        2.030   5.844   0.930   0.774   9.577
   25        2.032   5.847   0.947   0.785   9.611
   26        2.032   5.847   0.948   0.786   9.614
   27        2.031   5.845   0.937   0.779   9.592
   28        2.030   5.845   0.935   0.776   9.586
   29        2.032   5.847   0.952   0.786   9.617
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.847   0.949   0.787   9.615
   32        2.031   5.846   0.941   0.779   9.597
   33        1.576   3.501   0.000   0.000   5.077
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.511   0.000   0.000   5.090
   36        1.578   3.516   0.000   0.000   5.093
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.513   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.506   0.000   0.000   5.082
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.512   0.000   0.000   5.090
   45        1.577   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.087
   47        1.578   3.516   0.000   0.000   5.093
   48        1.576   3.506   0.000   0.000   5.083
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.078
   51        1.577   3.507   0.000   0.000   5.084
   52        1.576   3.503   0.000   0.000   5.079
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.091
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.505   0.000   0.000   5.081
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.576   3.504   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.079
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.510   0.000   0.000   5.087
   70        1.577   3.507   0.000   0.000   5.084
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.496   0.000   0.000   5.071
   73        1.576   3.506   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.085
   75        1.577   3.505   0.000   0.000   5.081
   76        1.577   3.508   0.000   0.000   5.085
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.574   3.496   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.082
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.496   0.000   0.000   5.071
   84        1.578   3.522   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.577   3.505   0.000   0.000   5.082
   88        1.577   3.508   0.000   0.000   5.085
   89        1.576   3.504   0.000   0.000   5.081
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.505   0.000   0.000   5.081
   92        1.576   3.504   0.000   0.000   5.081
   93        1.576   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.086
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.951  29.886  25.839 628.121



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.001  -0.001
    9       -0.000  -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.001   0.001
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.001
   14        0.000   0.000  -0.001  -0.010  -0.010
   15        0.000   0.000  -0.001  -0.010  -0.010
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.019  -0.884  -0.892
   18       -0.000   0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.018   0.880   0.888
   22       -0.000  -0.000   0.001   0.011   0.012
   23       -0.000   0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.010  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28        0.000  -0.000   0.000   0.000   0.000
   29       -0.000  -0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.012
   32       -0.000  -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.003   0.000   0.000   0.004
   35       -0.000  -0.000   0.000   0.000  -0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37       -0.000  -0.000   0.000   0.000  -0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.004
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000   0.000  -0.000
   72       -0.000  -0.004   0.000   0.000  -0.004
   73       -0.000  -0.000   0.000   0.000  -0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.011
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000   0.000  -0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.011
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000  -0.000   0.000   0.000  -0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.001  -0.000   0.001  -0.000

    CHARGE:  cpu time      0.0748: real time      0.0748
    FORLOC:  cpu time      0.0146: real time      0.0147
    FORHF :  cpu time     55.6670: real time     55.6987
    FORNL :  cpu time      0.6470: real time      0.6479
    STRESS:  cpu time      1.9528: real time      1.9540
    FORCOR:  cpu time      0.2718: real time      0.2718
    FORHAR:  cpu time      0.0241: real time      0.0241
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18353.73736-18364.12663-18355.12186    -0.21006     7.02741   -11.74274
  Hartree  3587.63392  3584.71487  3586.09369    -0.58312     2.76493     3.46112
  E(xc)   -2770.20390 -2770.21849 -2770.20216     0.00108     0.01845    -0.13147
  Local   -1467.47489 -1453.59116 -1464.57946     0.87684    -9.76477     6.23388
  n-local   724.67645   724.99150   724.67213    -0.01296    -0.22581     1.58580
  augment  -572.55191  -572.93388  -572.54907    -0.00028    -0.06955     1.55667
  Kinetic 15511.31872 15510.58802 15511.42997     0.02551     0.34831    -1.40949
  Fock     -982.45832  -981.63192  -982.46162    -0.01799    -0.09679    -1.77934
  -------------------------------------------------------------------------------------
  Total      37.37482    37.96441    37.45370     0.07902     0.00219    -2.22556
  in kB      48.45352    49.21789    48.55579     0.10245     0.00284    -2.88527
  external pressure =       48.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.149E+01 -.147E+02 -.118E+02   -.195E+01 0.145E+02 0.117E+02   0.337E+00 0.144E+00 0.342E-01   0.493E-03 -.152E-03 -.264E-03
   0.108E+02 0.177E+01 -.117E+02   -.107E+02 -.122E+01 0.117E+02   -.423E-01 -.449E+00 0.624E-01   0.371E-03 -.379E-03 -.349E-03
   0.114E+02 -.140E+02 -.260E+01   -.113E+02 0.138E+02 0.301E+01   -.382E-01 0.129E+00 -.305E+00   0.121E-03 -.571E-04 0.127E-03
   -.445E+01 -.605E+01 -.552E+01   0.449E+01 0.585E+01 0.553E+01   -.273E-01 0.132E+00 0.982E-02   -.310E-03 0.372E-03 -.190E-03
   -.351E+02 -.386E+02 -.455E+02   0.344E+02 0.386E+02 0.452E+02   0.511E+00 0.351E-01 0.226E+00   -.511E-03 -.900E-03 -.579E-04
   0.438E+02 0.385E+02 -.430E+02   -.436E+02 -.376E+02 0.427E+02   -.268E+00 -.680E+00 0.193E+00   0.803E-03 0.337E-03 -.639E-04
   0.359E+01 0.185E+01 -.558E+01   -.354E+01 -.201E+01 0.557E+01   -.108E-02 0.160E+00 0.214E-01   -.142E-05 0.253E-03 -.142E-03
   -.405E+02 -.456E+02 -.420E+02   0.397E+02 0.447E+02 0.413E+02   0.588E+00 0.684E+00 0.600E+00   -.266E-03 0.768E-04 -.183E-03
   0.118E+03 -.112E+03 -.118E+03   -.117E+03 0.111E+03 0.116E+03   -.108E+01 0.790E+00 0.103E+01   0.816E-03 -.875E-03 -.235E-04
   0.411E+02 0.397E+02 -.430E+02   -.408E+02 -.388E+02 0.427E+02   -.159E+00 -.711E+00 0.271E+00   0.125E-03 0.324E-03 -.144E-03
   0.405E+02 -.476E+02 0.407E+02   -.398E+02 0.466E+02 -.399E+02   -.538E+00 0.744E+00 -.580E+00   0.628E-03 -.175E-04 0.184E-03
   0.456E+02 -.385E+02 0.368E+02   -.452E+02 0.384E+02 -.360E+02   -.245E+00 0.786E-01 -.539E+00   0.271E-04 -.802E-03 -.152E-03
   0.428E+01 -.809E+01 0.541E+01   -.429E+01 0.789E+01 -.540E+01   0.374E-01 0.180E+00 -.767E-02   0.103E-03 -.371E-05 -.196E-03
   -.204E+02 0.311E+01 -.203E+02   0.207E+02 -.339E+01 0.206E+02   -.209E+00 0.182E+00 -.226E+00   -.317E-03 0.318E-03 0.147E-03
   0.171E+01 0.183E+02 -.186E+02   -.130E+01 -.186E+02 0.190E+02   -.330E+00 0.282E+00 -.279E+00   -.122E-03 0.338E-03 0.327E-04
   -.461E+02 -.402E+02 -.384E+02   0.458E+02 0.402E+02 0.377E+02   0.241E+00 0.827E-01 0.554E+00   -.445E-03 -.644E-03 -.307E-03
   -.114E+03 0.117E+03 -.117E+03   0.115E+03 -.117E+03 0.118E+03   0.210E+00 -.327E+00 0.249E+00   -.152E-02 0.336E-03 -.240E-03
   0.387E+02 0.416E+02 -.388E+02   -.385E+02 -.420E+02 0.386E+02   -.124E+00 0.356E+00 0.145E+00   0.583E-03 0.264E-03 -.127E-03
   -.130E+02 -.142E+02 0.154E+01   0.129E+02 0.141E+02 -.198E+01   0.861E-01 0.116E+00 0.333E+00   -.535E-03 -.417E-04 -.654E-05
   -.120E+03 -.117E+03 0.120E+03   0.118E+03 0.116E+03 -.118E+03   0.115E+01 0.929E+00 -.112E+01   -.247E-03 -.544E-03 0.356E-03
   0.116E+03 0.115E+03 0.114E+03   -.116E+03 -.115E+03 -.114E+03   -.206E+00 -.297E+00 -.145E+00   0.145E-03 0.229E-03 0.295E-03
   0.178E+02 0.171E+02 0.158E+00   -.181E+02 -.175E+02 -.583E+00   0.274E+00 0.280E+00 0.318E+00   0.300E-03 0.707E-03 0.651E-04
   -.199E+01 -.132E+02 0.133E+02   0.238E+01 0.131E+02 -.131E+02   -.312E+00 0.943E-01 -.710E-01   -.953E-04 0.557E-04 -.774E-04
   0.368E+02 -.386E+02 0.465E+02   -.361E+02 0.385E+02 -.462E+02   -.493E+00 0.553E-01 -.239E+00   0.368E-03 -.775E-03 -.151E-03
   0.193E+02 0.341E+01 0.194E+02   -.196E+02 -.369E+01 -.197E+02   0.222E+00 0.190E+00 0.233E+00   0.318E-03 0.259E-03 0.374E-03
   -.192E+02 0.174E+02 0.169E+01   0.195E+02 -.178E+02 -.125E+01   -.243E+00 0.298E+00 -.372E+00   -.817E-04 0.235E-04 0.503E-04
   -.442E+02 0.410E+02 0.446E+02   0.440E+02 -.400E+02 -.442E+02   0.202E+00 -.736E+00 -.285E+00   -.164E-03 0.526E-03 0.172E-03
   -.383E+02 0.419E+02 0.391E+02   0.381E+02 -.423E+02 -.390E+02   0.180E+00 0.340E+00 -.142E+00   -.467E-03 0.330E-04 0.297E-03
   -.120E+02 0.890E+00 0.118E+02   0.119E+02 -.366E+00 -.118E+02   0.505E-01 -.405E+00 -.255E-01   -.452E-03 -.557E-03 0.884E-04
   -.424E+02 0.409E+02 0.438E+02   0.420E+02 -.400E+02 -.435E+02   0.258E+00 -.744E+00 -.168E+00   -.432E-03 0.359E-03 0.133E-04
   0.203E-01 0.171E+02 0.190E+02   -.472E+00 -.174E+02 -.193E+02   0.338E+00 0.296E+00 0.264E+00   0.598E-03 0.682E-03 0.202E-03
   -.453E+01 0.126E+01 0.415E+01   0.456E+01 -.146E+01 -.415E+01   -.236E-01 0.190E+00 0.181E-01   -.314E-03 0.305E-03 -.155E-03
   -.283E+01 -.430E+01 0.143E+00   0.314E+01 0.449E+01 -.134E+00   -.249E+00 -.168E+00 -.860E-02   -.542E-03 -.833E-04 0.160E-04
   -.409E+02 0.401E+02 0.567E+01   0.417E+02 -.407E+02 -.572E+01   -.675E+00 0.483E+00 0.495E-01   -.256E-03 -.102E-03 0.446E-03
   -.295E+02 -.150E+02 0.291E+02   0.297E+02 0.163E+02 -.292E+02   -.652E-01 -.111E+01 0.459E-02   -.127E-03 0.150E-03 0.168E-03
   0.398E+02 0.395E+02 -.554E+01   -.406E+02 -.402E+02 0.558E+01   0.725E+00 0.556E+00 -.581E-01   0.233E-03 0.308E-03 -.371E-03
   0.119E+01 0.166E+01 -.421E+00   -.129E+01 -.184E+01 0.447E+00   0.571E-01 0.137E+00 0.527E-03   -.200E-03 0.242E-03 0.159E-03
   -.282E+02 -.285E+02 0.108E+02   0.282E+02 0.287E+02 -.117E+02   0.155E-01 -.133E+00 0.800E+00   -.311E-03 -.150E-03 -.120E-03
   0.384E+02 -.787E+01 0.391E+02   -.390E+02 0.806E+01 -.398E+02   0.528E+00 -.153E+00 0.605E+00   0.157E-03 -.423E-03 0.301E-03
   0.630E+01 0.591E+01 0.856E+01   -.684E+01 -.566E+01 -.854E+01   0.468E+00 -.227E+00 -.492E-01   0.128E-03 0.433E-03 0.103E-03
   -.591E+01 -.217E+01 0.772E+01   0.572E+01 0.258E+01 -.775E+01   0.142E+00 -.379E+00 0.285E-01   -.237E-03 0.222E-03 0.115E-03
   -.119E+01 -.467E+01 -.485E+00   0.134E+01 0.516E+01 0.548E+00   -.158E+00 -.466E+00 -.481E-01   -.269E-03 -.134E-04 0.140E-04
   -.728E+01 0.620E+01 -.632E+01   0.719E+01 -.599E+01 0.682E+01   0.624E-01 -.182E+00 -.451E+00   -.255E-03 0.297E-03 0.193E-03
   -.399E+02 -.920E+01 -.395E+02   0.407E+02 0.951E+01 0.402E+02   -.701E+00 -.276E+00 -.624E+00   -.270E-03 -.248E-03 0.921E-04
   0.156E+01 0.552E+01 0.198E+00   -.172E+01 -.681E+01 -.260E+00   0.135E+00 0.113E+01 0.674E-01   0.631E-04 -.196E-03 0.718E-04
   0.277E+02 -.261E+02 -.128E+02   -.277E+02 0.261E+02 0.138E+02   -.828E-01 -.362E-03 -.876E+00   0.313E-03 -.406E-03 -.157E-04
   -.512E+01 0.392E+02 0.410E+02   0.518E+01 -.398E+02 -.419E+02   -.527E-01 0.470E+00 0.774E+00   -.281E-03 0.126E-03 0.324E-03
   0.949E+01 0.687E+01 0.796E+01   -.964E+01 -.763E+01 -.786E+01   0.119E+00 0.673E+00 -.102E+00   0.220E-03 0.132E-03 0.189E-05
   -.197E+01 -.824E+01 0.701E+01   0.247E+01 0.841E+01 -.695E+01   -.437E+00 -.159E+00 -.264E-01   -.254E-04 -.194E-03 -.280E-03
   -.610E+00 -.450E+01 0.965E+00   0.669E+00 0.470E+01 -.103E+01   -.285E-01 -.150E+00 0.121E-01   0.133E-03 -.113E-03 -.147E-03
   0.906E+01 0.729E+01 0.563E+01   -.917E+01 -.715E+01 -.612E+01   0.782E-01 -.149E+00 0.435E+00   0.351E-03 0.269E-03 0.185E-03
   0.105E+01 -.469E+00 -.241E+00   -.116E+01 0.522E+00 0.311E+00   0.763E-01 -.908E-01 -.737E-01   -.203E-03 0.219E-03 -.225E-03
   -.711E+01 -.886E+01 0.224E+01   0.708E+01 0.905E+01 -.273E+01   0.255E-01 -.193E+00 0.438E+00   -.176E-04 -.918E-04 -.287E-03
   0.260E+02 -.132E+02 -.277E+02   -.259E+02 0.143E+02 0.276E+02   -.143E+00 -.901E+00 0.724E-01   0.475E-03 0.382E-04 0.106E-04
   -.566E+01 0.676E+01 -.875E+01   0.614E+01 -.656E+01 0.875E+01   -.464E+00 -.200E+00 0.679E-02   0.203E-04 0.158E-03 -.792E-04
   -.588E+01 0.738E+01 -.819E+01   0.558E+01 -.810E+01 0.811E+01   0.272E+00 0.620E+00 0.842E-01   -.616E-05 0.102E-03 0.124E-03
   -.118E+02 -.275E+02 0.286E+02   0.128E+02 0.276E+02 -.285E+02   -.844E+00 -.102E+00 -.547E-01   0.164E-03 -.298E-03 0.455E-04
   0.156E+01 0.218E+01 0.961E+00   -.172E+01 -.242E+01 -.102E+01   0.130E+00 0.191E+00 0.289E-01   0.232E-03 0.229E-03 -.738E-04
   0.732E+01 -.731E+01 -.231E+01   -.737E+01 0.741E+01 0.291E+01   0.562E-01 -.926E-01 -.475E+00   0.234E-03 -.233E-03 -.261E-03
   0.573E+01 0.407E+02 -.399E+02   -.575E+01 -.414E+02 0.406E+02   0.468E-01 0.568E+00 -.671E+00   0.231E-03 0.112E-03 0.119E-03
   0.800E+01 -.768E+00 -.733E+01   -.816E+01 0.101E+01 0.733E+01   0.148E+00 -.189E+00 0.284E-02   0.211E-03 -.446E-04 -.161E-03
   0.224E+01 -.783E+01 -.745E+01   -.272E+01 0.795E+01 0.742E+01   0.376E+00 -.115E+00 0.485E-01   -.981E-04 -.116E-03 -.274E-03
   0.107E+02 -.267E+02 -.280E+02   -.116E+02 0.268E+02 0.279E+02   0.746E+00 -.671E-01 0.975E-01   -.389E-04 -.323E-03 -.949E-04
   0.669E+00 -.167E+00 -.178E+01   0.932E+00 -.142E+01 0.259E+00   -.139E+01 0.140E+01 0.136E+01   0.243E-03 -.362E-03 -.219E-03
   -.245E+01 -.276E+01 -.185E+02   0.234E+01 0.285E+01 0.187E+02   0.863E-01 -.796E-01 -.159E+00   -.138E-03 0.817E-04 -.877E-04
   0.735E+00 -.172E+02 -.133E+01   -.866E+00 0.174E+02 0.146E+01   0.115E+00 -.242E+00 -.988E-01   -.662E-04 -.249E-04 -.250E-03
   -.128E+02 -.175E+02 -.144E+02   0.123E+02 0.175E+02 0.140E+02   0.445E+00 0.162E-01 0.366E+00   -.180E-03 -.269E-03 -.193E-03
   0.199E+02 -.211E+02 -.803E+02   -.212E+02 0.222E+02 0.804E+02   0.111E+01 -.966E+00 -.315E-01   0.733E-04 -.272E-03 -.390E-03
   0.178E+02 0.126E+02 -.177E+02   -.179E+02 -.120E+02 0.176E+02   0.253E-01 -.526E+00 0.583E-01   0.415E-03 0.165E-03 -.902E-04
   -.255E+01 0.284E+01 0.825E+00   0.279E+01 -.312E+01 -.119E+01   -.237E+00 0.220E+00 0.322E+00   -.597E-04 0.175E-03 -.166E-03
   0.274E+00 -.743E+02 -.138E+01   -.329E+00 0.735E+02 0.142E+01   0.625E-01 0.731E+00 -.142E-01   0.184E-03 -.663E-03 0.173E-03
   0.807E+02 -.203E+02 -.186E+02   -.808E+02 0.214E+02 0.197E+02   0.124E+00 -.100E+01 -.101E+01   -.408E-04 -.537E-03 0.101E-03
   0.412E+00 0.182E+02 0.909E+00   -.488E+00 -.183E+02 -.104E+01   0.400E-01 0.133E-01 0.128E+00   0.395E-04 0.404E-03 0.709E-04
   0.135E+02 -.170E+02 0.125E+02   -.130E+02 0.169E+02 -.118E+02   -.417E+00 -.159E-01 -.550E+00   0.695E-04 -.362E-03 -.223E-03
   0.398E+01 -.558E+00 0.179E+02   -.415E+01 0.440E+00 -.180E+02   0.150E+00 0.979E-01 0.103E+00   0.870E-05 -.117E-03 0.107E-03
   0.717E+00 0.508E+01 -.277E-01   -.757E+00 -.590E+01 0.737E-01   0.162E-02 0.690E+00 -.290E-01   -.228E-04 -.740E-04 -.322E-03
   -.157E+02 0.170E+02 -.152E+02   0.151E+02 -.164E+02 0.145E+02   0.550E+00 -.486E+00 0.592E+00   -.342E-03 0.352E-04 0.197E-03
   0.171E+01 0.187E+01 -.190E+02   -.170E+01 -.185E+01 0.192E+02   -.397E-01 -.285E-01 -.167E+00   0.228E-03 0.228E-03 0.989E-04
   -.783E+02 -.207E+02 0.187E+02   0.783E+02 0.218E+02 -.199E+02   0.741E-01 -.956E+00 0.104E+01   -.655E-03 0.640E-05 0.141E-03
   0.128E+01 0.886E+02 0.579E+00   -.128E+01 -.898E+02 -.613E+00   -.318E-01 0.101E+01 0.137E-01   -.150E-03 -.798E-06 0.629E-04
   0.170E+02 0.149E+01 -.261E+01   -.170E+02 -.144E+01 0.266E+01   0.547E-01 -.748E-01 -.422E-02   0.228E-03 0.396E-03 0.542E-04
   -.828E+00 0.177E+01 0.901E+00   -.824E+00 -.368E+01 0.849E+00   0.146E+01 0.167E+01 -.154E+01   -.259E-03 -.967E-04 -.770E-04
   -.163E+02 -.201E+02 0.812E+02   0.173E+02 0.212E+02 -.813E+02   -.889E+00 -.964E+00 0.982E-01   -.202E-03 -.321E-03 -.426E-04
   0.146E+02 0.163E+02 0.163E+02   -.138E+02 -.157E+02 -.157E+02   -.673E+00 -.533E+00 -.550E+00   0.370E-03 0.321E-03 0.196E-03
   -.109E-01 0.301E+01 -.140E+01   0.539E-01 -.333E+01 0.185E+01   -.456E-01 0.237E+00 -.383E+00   -.165E-03 0.842E-04 -.108E-03
   0.198E+00 -.179E+02 -.583E+00   -.242E+00 0.183E+02 0.728E+00   0.385E-01 -.351E+00 -.114E+00   0.151E-03 -.190E-03 -.219E-03
   0.185E+02 -.250E+01 0.405E+01   -.188E+02 0.257E+01 -.415E+01   0.224E+00 -.492E-01 0.624E-01   0.281E-03 0.733E-04 0.145E-03
   -.946E+00 0.244E+01 0.520E+00   0.998E+00 -.249E+01 -.604E+00   -.385E-01 0.370E-01 0.534E-01   -.826E-04 0.206E-03 -.113E-03
   -.195E+02 0.201E+01 0.220E+01   0.199E+02 -.199E+01 -.230E+01   -.266E+00 -.236E-01 0.710E-01   -.241E-03 -.100E-03 0.207E-03
   -.187E+02 0.153E+02 0.194E+02   0.188E+02 -.150E+02 -.195E+02   -.718E-01 -.255E+00 0.104E+00   -.215E-03 0.418E-03 0.200E-03
   -.239E+01 0.167E+01 0.188E+02   0.251E+01 -.166E+01 -.190E+02   -.918E-01 -.933E-03 0.173E+00   0.172E-03 0.181E-03 0.208E-03
   -.167E+02 -.987E+00 -.263E+01   0.168E+02 0.921E+00 0.255E+01   -.654E-01 0.333E-01 0.783E-01   -.327E-03 0.467E-04 0.209E-03
   0.151E+00 0.175E+02 0.180E-01   -.165E+00 -.175E+02 -.435E-01   0.488E-03 -.539E-01 0.847E-02   0.125E-03 0.422E-03 0.110E-03
   -.246E+01 0.189E+01 0.134E+01   0.297E+01 -.211E+01 -.142E+01   -.442E+00 0.158E+00 0.689E-01   0.134E-03 0.105E-03 -.153E-03
   -.152E+00 0.368E+01 -.929E+00   -.593E-01 -.403E+01 0.101E+01   0.183E+00 0.257E+00 -.985E-01   -.186E-03 0.247E-03 -.115E-03
 -----------------------------------------------------------------------------------------------
   -.818E+00 -.431E+01 0.302E-01   -.185E-12 0.187E-12 -.374E-12   0.696E+00 0.170E+01 0.549E-01   -.106E-02 0.260E-03 -.810E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37681      0.01004     -0.03415        -0.026624      0.010456     -0.012816
      8.07769      2.72161     -0.03861         0.033451     -0.025059      0.008018
      8.07677      0.01226      2.66142         0.048411     -0.022633      0.010821
      0.01772      0.03161     10.72031        -0.000993     -0.025782      0.013430
      2.69106      2.71715      0.00124        -0.021764     -0.003171     -0.037558
      5.38257      5.40356      0.00049        -0.058489     -0.002722     -0.026266
      8.05958      8.07095     10.72119         0.049081      0.042910      0.016840
      2.68733      0.04705      2.66449        -0.023124     -0.014425      0.019334
      5.47650      2.63205      2.56544        -0.021914      0.004312     -0.016515
      8.04809      5.40570      2.66825         0.082331     -0.015301      0.008961
      5.37736      0.04616      5.35535        -0.004163      0.025959      0.010340
      8.04092      2.71880      5.34833         0.043044     -0.007870      0.031476
      8.05093      0.03032      8.02498         0.040232      0.038600      0.008579
      0.00551      5.39829     -0.00799         0.024741     -0.034920      0.018967
      2.70252      8.08493     -0.00444        -0.029891      0.015078     -0.000756
      0.01177      2.71446      2.67003         0.013016      0.024021     -0.009594
      2.63396      5.47606      2.62754        -0.035008     -0.005126     -0.009024
      5.37973      8.08351      2.67552        -0.036565      0.066999     -0.022204
     -0.01281      0.01575      5.35036         0.006902     -0.018700     -0.009878
      2.58522      2.63623      5.45906        -0.010020      0.009971     -0.006929
      5.43323      5.48075      5.42414        -0.036926     -0.012530     -0.003406
      8.06034      8.08971      5.35022         0.032432      0.003254     -0.010259
      2.69395      0.01408      8.05781        -0.017044     -0.009325      0.033727
      5.37075      2.71885      8.02813         0.013804     -0.033327      0.018369
      8.06117      5.39927      8.04822         0.018180     -0.026385     -0.010328
      0.00412      8.08448      2.68690         0.021871      0.017601     -0.048965
      0.00238      5.40941      5.37008         0.021870     -0.040341     -0.036081
      2.68500      8.08605      5.36914         0.001907      0.050063     -0.036774
     -0.01225      2.72387      8.05335         0.002393      0.001665      0.041247
      2.68517      5.40937      8.04525        -0.024230     -0.052403      0.045073
      5.36773      8.08520      8.04900        -0.012268      0.015087      0.006965
      0.01028      8.07395      8.04368        -0.002815      0.049233      0.024496
      9.38022      4.04987      4.01170         0.031879      0.021746      0.002460
      1.28109      6.79365      4.06471         0.026999     -0.005345      0.016374
      1.30802      4.04164      6.74504         0.024792      0.005960     -0.045409
      6.78245      6.79437      3.98516         0.015960      0.014850     -0.033525
      9.39885      9.42073      4.00719        -0.027286     -0.003785      0.032089
      1.32982      1.33275      4.03644         0.006763      0.042829      0.016435
      6.76790      4.02991      6.75285        -0.015811      0.011851     -0.013024
      9.41327      6.73811      6.70618         0.001477     -0.002655     -0.046417
      1.34925      9.41161      6.70511        -0.021684     -0.008061     -0.002005
      9.40091      4.06451      9.37573        -0.023084     -0.035741      0.013097
      1.35769      6.73627      9.37314        -0.023731      0.007166     -0.015793
      1.29967      4.02664      1.29255        -0.000426     -0.002926     -0.022119
      4.03083      9.52327      4.01849         0.005762      0.008560      0.016569
      6.73870      1.33840      3.96757        -0.028501     -0.005285      0.039018
      3.99067      6.79360      6.77558        -0.012598      0.015106     -0.000014
      6.71123      9.45587      6.68671        -0.023240      0.015314     -0.022447
      9.36762      1.37897      6.68143         0.009149     -0.016529      0.026950
      4.03039      4.04496      9.39249         0.033194      0.046583     -0.042248
      6.71773      6.73302      9.40435        -0.021262     -0.025788      0.017293
      9.39954      9.43143      9.37483        -0.011072     -0.041253     -0.010134
      1.35736      1.37720      9.39913        -0.009747     -0.015200      0.014027
      6.75523      4.03355      1.29546        -0.000748      0.027174     -0.002299
      9.38350      6.73148      1.34039        -0.050071     -0.020955      0.001678
      1.36236      9.45249      1.34108         0.008571      0.006702      0.012856
      3.99921      1.33620      6.71199         0.028634      0.008523     -0.018486
      4.03355      9.41566      9.38716         0.000741      0.003353     -0.021914
      6.71555      1.37495      9.33586         0.003410     -0.011297      0.047338
      4.06898      6.79450      1.28157         0.045745     -0.016527     -0.031754
      6.72228      9.40108      1.32594         0.004571      0.041730     -0.005953
      9.42721      1.37350      1.32202        -0.043565     -0.004468      0.020437
      4.05993      1.33553      1.30226         0.013806     -0.002265      0.031115
      6.74913      1.34361      1.27882         0.007600      0.014165      0.040021
      9.39497      4.04897      1.33088        -0.005279      0.020729      0.019179
      9.39797      1.37236      4.00289         0.004984     -0.023009      0.021426
      1.37272      1.37891      1.34849         0.005886      0.021573      0.033391
      4.08070      4.00949      1.44985         0.038297      0.039657      0.015945
      6.71609      6.71761      1.33625        -0.020683     -0.025973      0.012890
      9.40808      9.41928      1.32453        -0.029164     -0.005616      0.001295
      4.02817      1.64563      4.00780         0.021923      0.035059      0.028375
      6.58027      4.01388      3.96772         0.045577     -0.001037     -0.043802
      9.39750      6.72878      4.02072        -0.023115     -0.030509      0.022887
      6.68591      1.38598      6.65781        -0.017968     -0.019996      0.006703
      9.39710      4.05559      6.68936         0.006826      0.010904     -0.004899
      9.40481      1.37875      9.36863        -0.035438     -0.022171      0.016062
      1.30902      6.78806      1.30270        -0.002346      0.016143     -0.034046
      4.04076      9.43323      1.33746        -0.029306     -0.003481      0.007016
      1.44636      4.00788      4.07300         0.037588      0.028531      0.021387
      4.03548      6.77760      4.02903        -0.031425      0.004454     -0.016783
      6.71286      9.43658      4.00898        -0.004275     -0.021005      0.055182
      1.31316      1.35126      6.72677         0.012601      0.004163     -0.023121
      3.98314      4.01160      6.59655        -0.035999      0.007879     -0.031914
      6.75688      6.79462      6.74939        -0.006108      0.001041     -0.029984
      9.39860      9.42537      6.69183        -0.005200     -0.034594      0.007771
      4.03607      1.36887      9.37370         0.006398     -0.022964      0.015189
      6.70971      4.04999      9.38767        -0.005820      0.031584     -0.018771
      9.40214      6.74525      9.38930         0.009676     -0.005482     -0.019097
      1.35162      9.43048      4.01776         0.008026      0.006846     -0.015109
      1.34377      6.72380      6.71021         0.008885     -0.035086     -0.031870
      4.03902      9.43077      6.70106         0.017859      0.016825     -0.028306
      1.35433      4.05641      9.38598        -0.008133     -0.011147      0.007671
      4.03815      6.72491      9.39284        -0.004814     -0.024231     -0.010582
      6.71847      9.42037      9.37353         0.000646     -0.018335      0.007652
      1.35194      9.42379      9.38852        -0.008158     -0.039470     -0.025243
 -----------------------------------------------------------------------------------
    total drift:                                0.031537     -0.523147      0.083997


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.24911374 eV

  energy  without entropy=    -1021.24911374  energy(sigma->0) =    -1021.24911374

 d Force = 0.3954022E-03[ 0.923E-04, 0.699E-03]  d Energy = 0.4211847E-03-0.258E-04
 d Force = 0.3133483E+00[ 0.308E+00, 0.319E+00]  d Ewald  = 0.3133476E+00 0.735E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9731: real time      3.9751


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0271: real time      0.0491
    FEWALD:  cpu time      0.0041: real time      0.0041

 real space projection operators:
  total allocation   :      64512.69 KBytes
  max/ min on nodes  :       4797.12       3676.25

    ORTHCH:  cpu time      0.2119: real time      0.2119
     LOOP+:  cpu time    377.8373: real time    378.2403


--------------------------------------- Ionic step       44  -------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2681: real time      0.2685
    SETDIJ:  cpu time      3.7106: real time      3.7119
     EDDAV:  cpu time     25.8613: real time     25.8785
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.9205: real time     29.9394

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.6677083E-01  (-0.4352667E+00)
 number of electron     762.0000038 magnetization       0.0000000
 augmentation part      -16.2566521 magnetization      -0.0002424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.71434221
  -Hartree energ DENC   =    -10757.30059894
  -exchange      EXHF   =      2069.61429023
  -V(xc)+E(xc)   XCENC  =      1528.30532327
  PAW double counting   =     61010.99999973   -60403.10254379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09742833
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18234204 eV

  energy without entropy =    -1021.18234204  energy(sigma->0) =    -1021.18234204
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2800: real time      0.2968
    SETDIJ:  cpu time      3.7014: real time      3.7026
     EDDAV:  cpu time     27.2985: real time     27.3166
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3592: real time     31.3953

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.6788885E-01  (-0.2948192E-01)
 number of electron     762.0000041 magnetization       0.0000000
 augmentation part      -16.2549679 magnetization      -0.0003364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.71434221
  -Hartree energ DENC   =    -10757.18840913
  -exchange      EXHF   =      2069.61325789
  -V(xc)+E(xc)   XCENC  =      1528.29994434
  PAW double counting   =     61011.70230958   -60403.80008615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.27586320
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25023088 eV

  energy without entropy =    -1021.25023088  energy(sigma->0) =    -1021.25023088
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2954
    SETDIJ:  cpu time      3.7055: real time      3.7075
     EDDAV:  cpu time     27.6969: real time     27.7162
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7620: real time     31.7993

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.4453571E-02  (-0.2623589E-02)
 number of electron     762.0000042 magnetization       0.0000000
 augmentation part      -16.2541577 magnetization      -0.0002114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.71434221
  -Hartree energ DENC   =    -10757.23405254
  -exchange      EXHF   =      2069.63424764
  -V(xc)+E(xc)   XCENC  =      1528.30392702
  PAW double counting   =     61011.58402286   -60403.68267829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.25876693
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25468445 eV

  energy without entropy =    -1021.25468445  energy(sigma->0) =    -1021.25468445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2892: real time      0.2949
    SETDIJ:  cpu time      3.7075: real time      3.7089
     EDDAV:  cpu time     28.0773: real time     28.0962
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.1539: real time     32.1800

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.1577168E-03  (-0.5369719E-03)
 number of electron     762.0000043 magnetization       0.0000000
 augmentation part      -16.2544978 magnetization      -0.0000877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.71434221
  -Hartree energ DENC   =    -10757.24084795
  -exchange      EXHF   =      2069.62718602
  -V(xc)+E(xc)   XCENC  =      1528.30495972
  PAW double counting   =     61011.39384422   -60403.49498568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.24329885
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25452674 eV

  energy without entropy =    -1021.25452674  energy(sigma->0) =    -1021.25452674
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2949
    SETDIJ:  cpu time      3.7044: real time      3.7062
     EDDAV:  cpu time     28.1189: real time     28.1389
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1814: real time     32.2193

 eigenvalue-minimisations  :  3552
 total energy-change (2. order) :-0.4084968E-04  (-0.1994833E-03)
 number of electron     762.0000044 magnetization       0.0000000
 augmentation part      -16.2550697 magnetization      -0.0001190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.71434221
  -Hartree energ DENC   =    -10757.23453745
  -exchange      EXHF   =      2069.62429872
  -V(xc)+E(xc)   XCENC  =      1528.30474721
  PAW double counting   =     61011.26436660   -60403.36615165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.24590681
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25456759 eV

  energy without entropy =    -1021.25456759  energy(sigma->0) =    -1021.25456759
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2958: real time      0.2960
    SETDIJ:  cpu time      3.7068: real time      3.7088
     EDDAV:  cpu time     28.1877: real time     28.2075
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0941: real time      0.0941
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     32.2868: real time     32.3087

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.2328705E-04  (-0.7270247E-04)
 number of electron     762.0000044 magnetization       0.0000000
 augmentation part      -16.2549337 magnetization      -0.0001650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.71434221
  -Hartree energ DENC   =    -10757.23689255
  -exchange      EXHF   =      2069.62729576
  -V(xc)+E(xc)   XCENC  =      1528.30539597
  PAW double counting   =     61011.18198134   -60403.28259926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.24838793
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25459087 eV

  energy without entropy =    -1021.25459087  energy(sigma->0) =    -1021.25459087
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2976
    SETDIJ:  cpu time      3.7053: real time      3.7067
     EDDAV:  cpu time     28.2709: real time     28.2882
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0781
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3361: real time     32.3727

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.1785175E-04  (-0.2841452E-04)
 number of electron     762.0000044 magnetization       0.0000000
 augmentation part      -16.2549859 magnetization      -0.0002148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.71434221
  -Hartree energ DENC   =    -10757.22826381
  -exchange      EXHF   =      2069.62418266
  -V(xc)+E(xc)   XCENC  =      1528.30506628
  PAW double counting   =     61011.15566903   -60403.25612201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.25375666
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25460872 eV

  energy without entropy =    -1021.25460872  energy(sigma->0) =    -1021.25460872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2820: real time      0.2950
    SETDIJ:  cpu time      3.7074: real time      3.7092
     EDDAV:  cpu time     28.1894: real time     28.2073
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2591: real time     32.2917

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.7457170E-05  (-0.1128650E-04)
 number of electron     762.0000044 magnetization       0.0000000
 augmentation part      -16.2548844 magnetization      -0.0002293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.71434221
  -Hartree energ DENC   =    -10757.23038317
  -exchange      EXHF   =      2069.62684230
  -V(xc)+E(xc)   XCENC  =      1528.30543735
  PAW double counting   =     61011.14970768   -60403.24995659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.25487954
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25461618 eV

  energy without entropy =    -1021.25461618  energy(sigma->0) =    -1021.25461618
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2952
    SETDIJ:  cpu time      3.6992: real time      3.7011
     EDDAV:  cpu time     27.6787: real time     27.6974
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7386: real time     31.7739

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.4090022E-05  (-0.4951157E-05)
 number of electron     762.0000044 magnetization       0.0000000
 augmentation part      -16.2549213 magnetization      -0.0002216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.71434221
  -Hartree energ DENC   =    -10757.22707731
  -exchange      EXHF   =      2069.62519084
  -V(xc)+E(xc)   XCENC  =      1528.30524145
  PAW double counting   =     61011.13626970   -60403.23670887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.25615188
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25462027 eV

  energy without entropy =    -1021.25462027  energy(sigma->0) =    -1021.25462027
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2961
    SETDIJ:  cpu time      3.6938: real time      3.6957
     EDDAV:  cpu time     26.5759: real time     26.5946
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6298: real time     30.6668

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.1942973E-05  (-0.2196743E-05)
 number of electron     762.0000045 magnetization       0.0000000
 augmentation part      -16.2548996 magnetization      -0.0002149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.71434221
  -Hartree energ DENC   =    -10757.22852130
  -exchange      EXHF   =      2069.62642992
  -V(xc)+E(xc)   XCENC  =      1528.30538361
  PAW double counting   =     61011.14002565   -60403.24049542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.25606047
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25462221 eV

  energy without entropy =    -1021.25462221  energy(sigma->0) =    -1021.25462221
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2936: real time      0.2942
    SETDIJ:  cpu time      3.7020: real time      3.7035
     EDDAV:  cpu time     26.5671: real time     26.5845
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.6430: real time     30.6624

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.1422719E-05  (-0.1268764E-05)
 number of electron     762.0000045 magnetization       0.0000000
 augmentation part      -16.2548753 magnetization      -0.0002123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.71434221
  -Hartree energ DENC   =    -10757.22981894
  -exchange      EXHF   =      2069.62627138
  -V(xc)+E(xc)   XCENC  =      1528.30545022
  PAW double counting   =     61011.13117307   -60403.23166252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.25465263
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25462364 eV

  energy without entropy =    -1021.25462364  energy(sigma->0) =    -1021.25462364
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2813: real time      0.2961
    SETDIJ:  cpu time      3.6971: real time      3.6990
     EDDAV:  cpu time     25.4450: real time     25.4610
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.4245: real time     29.4573

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.9615042E-06  (-0.6671785E-06)
 number of electron     762.0000045 magnetization       0.0000000
 augmentation part      -16.2548753 magnetization      -0.0002123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.71434221
  -Hartree energ DENC   =    -10757.22932495
  -exchange      EXHF   =      2069.62591218
  -V(xc)+E(xc)   XCENC  =      1528.30541210
  PAW double counting   =     61011.13476476   -60403.23533460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.25466987
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25462460 eV

  energy without entropy =    -1021.25462460  energy(sigma->0) =    -1021.25462460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6755       2 -73.6609       3 -73.6782       4 -73.6798       5 -73.7356
       6 -73.6415       7 -73.6707       8 -73.7103       9 -73.5149      10 -73.6465
      11 -73.7070      12 -73.7401      13 -73.6908      14 -73.6157      15 -73.5932
      16 -73.7411      17 -69.8348      18 -73.6386      19 -73.6832      20 -73.5397
      21 -69.8263      22 -73.5865      23 -73.6839      24 -73.7384      25 -73.6035
      26 -73.5949      27 -73.6481      28 -73.6460      29 -73.6598      30 -73.6473
      31 -73.5836      32 -73.6726      33 -61.2916      34 -61.1433      35 -61.3050
      36 -61.1252      37 -61.3749      38 -61.3283      39 -61.1703      40 -61.2215
      41 -61.2744      42 -61.3760      43 -61.2300      44 -61.1683      45 -61.2925
      46 -61.3322      47 -61.1383      48 -61.2128      49 -61.2563      50 -61.2873
      51 -61.2186      52 -61.2211      53 -61.2554      54 -61.3022      55 -61.2253
      56 -61.2141      57 -61.3337      58 -61.3787      59 -61.2590      60 -61.1304
      61 -61.2671      62 -61.2601      63 -61.3291      64 -61.4809      65 -61.2084
      66 -61.2592      67 -61.3301      68 -61.1459      69 -61.2399      70 -61.2980
      71 -61.2566      72 -61.1398      73 -61.1721      74 -61.3340      75 -61.2088
      76 -61.3279      77 -61.2861      78 -61.2089      79 -61.1516      80 -61.0059
      81 -61.2056      82 -61.4934      83 -61.1544      84 -61.2717      85 -61.3078
      86 -61.2574      87 -61.2115      88 -61.2841      89 -61.2090      90 -61.2417
      91 -61.2037      92 -61.2123      93 -61.1746      94 -61.3045      95 -61.3014



 E-fermi :   7.9611     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9611882909

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5311      1.00000
      2     -30.3894      1.00000
      3     -30.3880      1.00000
      4     -30.3794      1.00000
      5     -30.3780      1.00000
      6     -30.3746      1.00000
      7     -30.3429      1.00000
      8     -30.3201      1.00000
      9     -30.3167      1.00000
     10     -30.3143      1.00000
     11     -30.3133      1.00000
     12     -30.3035      1.00000
     13     -30.3005      1.00000
     14     -30.2880      1.00000
     15     -30.2852      1.00000
     16     -30.2761      1.00000
     17     -30.2711      1.00000
     18     -30.2635      1.00000
     19     -30.2594      1.00000
     20     -30.2546      1.00000
     21     -30.2472      1.00000
     22     -30.2285      1.00000
     23     -30.2180      1.00000
     24     -30.2138      1.00000
     25     -30.2063      1.00000
     26     -30.1914      1.00000
     27     -30.1885      1.00000
     28     -30.1827      1.00000
     29     -30.1747      1.00000
     30     -30.1605      1.00000
     31     -28.3431      1.00000
     32     -27.9258      1.00000
     33     -16.1045      1.00000
     34     -16.0436      1.00000
     35     -16.0397      1.00000
     36     -15.7737      1.00000
     37     -15.6949      1.00000
     38     -15.6863      1.00000
     39     -15.6789      1.00000
     40     -15.4122      1.00000
     41     -15.3103      1.00000
     42     -15.3030      1.00000
     43     -15.2787      1.00000
     44     -15.2754      1.00000
     45     -15.2578      1.00000
     46     -15.2483      1.00000
     47     -15.2391      1.00000
     48     -15.2124      1.00000
     49     -15.1857      1.00000
     50     -15.1749      1.00000
     51     -15.1645      1.00000
     52     -15.1634      1.00000
     53     -15.1585      1.00000
     54     -15.1509      1.00000
     55     -15.1437      1.00000
     56     -15.1396      1.00000
     57     -15.1374      1.00000
     58     -15.1346      1.00000
     59     -15.1135      1.00000
     60     -15.1052      1.00000
     61     -15.0989      1.00000
     62     -15.0939      1.00000
     63     -15.0759      1.00000
     64     -15.0209      1.00000
     65     -15.0039      1.00000
     66     -14.9220      1.00000
     67     -14.8958      1.00000
     68     -14.8687      1.00000
     69     -14.5850      1.00000
     70     -14.4474      1.00000
     71     -14.4403      1.00000
     72     -14.4312      1.00000
     73     -14.3776      1.00000
     74     -14.3468      1.00000
     75     -14.3416      1.00000
     76     -14.3154      1.00000
     77     -14.2678      1.00000
     78     -14.2629      1.00000
     79     -14.2535      1.00000
     80     -14.2298      1.00000
     81     -13.8380      1.00000
     82     -13.2832      1.00000
     83     -13.1845      1.00000
     84     -13.1719      1.00000
     85     -13.1564      1.00000
     86     -13.1553      1.00000
     87     -13.1187      1.00000
     88     -13.1146      1.00000
     89     -12.9960      1.00000
     90     -12.7797      1.00000
     91     -12.7770      1.00000
     92     -12.7608      1.00000
     93     -12.7372      1.00000
     94     -12.7353      1.00000
     95     -12.3372      1.00000
     96     -12.0696      1.00000
     97     -12.0653      1.00000
     98     -12.0410      1.00000
     99     -12.0405      1.00000
    100     -12.0367      1.00000
    101     -12.0351      1.00000
    102     -12.0013      1.00000
    103     -11.9803      1.00000
    104     -11.9684      1.00000
    105     -11.9493      1.00000
    106     -11.8965      1.00000
    107     -11.8755      1.00000
    108     -11.7095      1.00000
    109     -11.7013      1.00000
    110     -11.6977      1.00000
    111     -11.6882      1.00000
    112     -11.6771      1.00000
    113     -11.6730      1.00000
    114     -11.6626      1.00000
    115     -11.6614      1.00000
    116     -11.6608      1.00000
    117     -11.6478      1.00000
    118     -11.6381      1.00000
    119     -11.6252      1.00000
    120     -11.6233      1.00000
    121     -11.6164      1.00000
    122     -11.6145      1.00000
    123     -11.6074      1.00000
    124     -11.6051      1.00000
    125     -11.6036      1.00000
    126     -11.5964      1.00000
    127     -11.5929      1.00000
    128     -11.5912      1.00000
    129     -11.5903      1.00000
    130     -11.5876      1.00000
    131     -11.5798      1.00000
    132     -11.5631      1.00000
    133     -11.5593      1.00000
    134     -11.3986      1.00000
    135     -11.3852      1.00000
    136     -11.3481      1.00000
    137     -11.3269      1.00000
    138     -11.0429      1.00000
    139     -10.9985      1.00000
    140     -10.9319      1.00000
    141     -10.9289      1.00000
    142     -10.6854      1.00000
    143     -10.3788      1.00000
    144     -10.0790      1.00000
    145     -10.0758      1.00000
    146     -10.0519      1.00000
    147     -10.0293      1.00000
    148     -10.0146      1.00000
    149      -9.9841      1.00000
    150      -9.9622      1.00000
    151      -9.9381      1.00000
    152      -9.9354      1.00000
    153      -9.9098      1.00000
    154      -9.8482      1.00000
    155      -9.6464      1.00000
    156      -9.6065      1.00000
    157      -9.5724      1.00000
    158      -9.5654      1.00000
    159      -9.5589      1.00000
    160      -9.5175      1.00000
    161      -9.5109      1.00000
    162      -9.5016      1.00000
    163      -9.4975      1.00000
    164      -9.4473      1.00000
    165      -9.4328      1.00000
    166      -9.4277      1.00000
    167      -9.4241      1.00000
    168      -9.3692      1.00000
    169      -9.3668      1.00000
    170      -9.3506      1.00000
    171      -9.2946      1.00000
    172      -9.2883      1.00000
    173      -9.2772      1.00000
    174      -9.2502      1.00000
    175      -9.2419      1.00000
    176      -9.2319      1.00000
    177      -9.2124      1.00000
    178      -9.1637      1.00000
    179      -9.0229      1.00000
    180      -9.0172      1.00000
    181      -9.0055      1.00000
    182      -8.8733      1.00000
    183      -8.8708      1.00000
    184      -8.7829      1.00000
    185      -8.6064      1.00000
    186      -8.4283      1.00000
    187      -8.4080      1.00000
    188      -8.4063      1.00000
    189      -7.7799      1.00000
    190      -7.6753      1.00000
    191      -7.6667      1.00000
    192       0.2613      1.00000
    193       0.2622      1.00000
    194       0.2681      1.00000
    195       0.2688      1.00000
    196       0.2751      1.00000
    197       0.2865      1.00000
    198       1.1711      1.00000
    199       1.1905      1.00000
    200       1.1934      1.00000
    201       1.2011      1.00000
    202       1.2170      1.00000
    203       1.2512      1.00000
    204       1.2527      1.00000
    205       1.2557      1.00000
    206       1.2611      1.00000
    207       1.2618      1.00000
    208       1.2874      1.00000
    209       1.3248      1.00000
    210       1.3262      1.00000
    211       1.3317      1.00000
    212       1.3435      1.00000
    213       1.3455      1.00000
    214       1.3514      1.00000
    215       1.3599      1.00000
    216       1.3734      1.00000
    217       1.3755      1.00000
    218       1.3871      1.00000
    219       1.4030      1.00000
    220       1.4218      1.00000
    221       1.4567      1.00000
    222       1.4621      1.00000
    223       1.4689      1.00000
    224       1.5873      1.00000
    225       1.5929      1.00000
    226       1.6012      1.00000
    227       1.6296      1.00000
    228       1.6312      1.00000
    229       1.6374      1.00000
    230       1.6405      1.00000
    231       1.6437      1.00000
    232       1.6773      1.00000
    233       1.6779      1.00000
    234       1.6830      1.00000
    235       1.6866      1.00000
    236       1.6952      1.00000
    237       1.6968      1.00000
    238       1.7181      1.00000
    239       1.7216      1.00000
    240       1.7244      1.00000
    241       1.7282      1.00000
    242       1.7447      1.00000
    243       1.7471      1.00000
    244       1.7923      1.00000
    245       1.8147      1.00000
    246       1.8239      1.00000
    247       1.8626      1.00000
    248       1.8720      1.00000
    249       1.8987      1.00000
    250       1.9126      1.00000
    251       1.9822      1.00000
    252       1.9872      1.00000
    253       2.0100      1.00000
    254       2.0144      1.00000
    255       2.0317      1.00000
    256       2.0389      1.00000
    257       2.0965      1.00000
    258       2.1062      1.00000
    259       2.1297      1.00000
    260       2.1537      1.00000
    261       2.1879      1.00000
    262       2.1927      1.00000
    263       2.2438      1.00000
    264       2.2512      1.00000
    265       2.2550      1.00000
    266       2.4909      1.00000
    267       2.4993      1.00000
    268       2.5071      1.00000
    269       2.5111      1.00000
    270       2.5162      1.00000
    271       2.5201      1.00000
    272       2.5409      1.00000
    273       2.5506      1.00000
    274       2.5661      1.00000
    275       2.6655      1.00000
    276       2.6876      1.00000
    277       2.6966      1.00000
    278       2.8867      1.00000
    279       2.9625      1.00000
    280       2.9741      1.00000
    281       2.9780      1.00000
    282       3.0058      1.00000
    283       3.0205      1.00000
    284       3.0362      1.00000
    285       3.0453      1.00000
    286       3.0746      1.00000
    287       3.0874      1.00000
    288       3.1149      1.00000
    289       3.1313      1.00000
    290       3.1334      1.00000
    291       3.1613      1.00000
    292       3.1837      1.00000
    293       3.1993      1.00000
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    296       3.2365      1.00000
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    299       3.2805      1.00000
    300       3.2846      1.00000
    301       3.2989      1.00000
    302       3.3092      1.00000
    303       3.3118      1.00000
    304       3.3254      1.00000
    305       3.3276      1.00000
    306       3.3330      1.00000
    307       3.3405      1.00000
    308       3.3656      1.00000
    309       3.3667      1.00000
    310       3.3787      1.00000
    311       3.3795      1.00000
    312       3.3914      1.00000
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    314       3.4522      1.00000
    315       3.4605      1.00000
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    318       3.5216      1.00000
    319       3.5256      1.00000
    320       3.5316      1.00000
    321       3.5525      1.00000
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    332       3.7915      1.00000
    333       3.7971      1.00000
    334       3.8035      1.00000
    335       3.8436      1.00000
    336       3.8478      1.00000
    337       3.8499      1.00000
    338       3.8735      1.00000
    339       3.8765      1.00000
    340       3.8804      1.00000
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    464       8.9833      0.00000
 Fermi energy:         7.9611458196

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5311      1.00000
      2     -30.3894      1.00000
      3     -30.3880      1.00000
      4     -30.3794      1.00000
      5     -30.3780      1.00000
      6     -30.3746      1.00000
      7     -30.3429      1.00000
      8     -30.3201      1.00000
      9     -30.3167      1.00000
     10     -30.3142      1.00000
     11     -30.3132      1.00000
     12     -30.3036      1.00000
     13     -30.3005      1.00000
     14     -30.2880      1.00000
     15     -30.2851      1.00000
     16     -30.2762      1.00000
     17     -30.2714      1.00000
     18     -30.2648      1.00000
     19     -30.2588      1.00000
     20     -30.2543      1.00000
     21     -30.2468      1.00000
     22     -30.2285      1.00000
     23     -30.2180      1.00000
     24     -30.2136      1.00000
     25     -30.2061      1.00000
     26     -30.1922      1.00000
     27     -30.1884      1.00000
     28     -30.1832      1.00000
     29     -30.1735      1.00000
     30     -30.1597      1.00000
     31     -28.3537      1.00000
     32     -27.9160      1.00000
     33     -16.1045      1.00000
     34     -16.0436      1.00000
     35     -16.0397      1.00000
     36     -15.7736      1.00000
     37     -15.6950      1.00000
     38     -15.6862      1.00000
     39     -15.6789      1.00000
     40     -15.4122      1.00000
     41     -15.3105      1.00000
     42     -15.3029      1.00000
     43     -15.2787      1.00000
     44     -15.2753      1.00000
     45     -15.2577      1.00000
     46     -15.2485      1.00000
     47     -15.2391      1.00000
     48     -15.2124      1.00000
     49     -15.1857      1.00000
     50     -15.1749      1.00000
     51     -15.1646      1.00000
     52     -15.1634      1.00000
     53     -15.1585      1.00000
     54     -15.1509      1.00000
     55     -15.1437      1.00000
     56     -15.1395      1.00000
     57     -15.1373      1.00000
     58     -15.1346      1.00000
     59     -15.1136      1.00000
     60     -15.1052      1.00000
     61     -15.0990      1.00000
     62     -15.0939      1.00000
     63     -15.0758      1.00000
     64     -15.0207      1.00000
     65     -15.0039      1.00000
     66     -14.9220      1.00000
     67     -14.8957      1.00000
     68     -14.8688      1.00000
     69     -14.5849      1.00000
     70     -14.4474      1.00000
     71     -14.4404      1.00000
     72     -14.4311      1.00000
     73     -14.3776      1.00000
     74     -14.3469      1.00000
     75     -14.3418      1.00000
     76     -14.3152      1.00000
     77     -14.2674      1.00000
     78     -14.2631      1.00000
     79     -14.2541      1.00000
     80     -14.2294      1.00000
     81     -13.8379      1.00000
     82     -13.2832      1.00000
     83     -13.1845      1.00000
     84     -13.1719      1.00000
     85     -13.1561      1.00000
     86     -13.1556      1.00000
     87     -13.1187      1.00000
     88     -13.1145      1.00000
     89     -12.9961      1.00000
     90     -12.7797      1.00000
     91     -12.7760      1.00000
     92     -12.7618      1.00000
     93     -12.7372      1.00000
     94     -12.7354      1.00000
     95     -12.3372      1.00000
     96     -12.0696      1.00000
     97     -12.0653      1.00000
     98     -12.0416      1.00000
     99     -12.0408      1.00000
    100     -12.0360      1.00000
    101     -12.0348      1.00000
    102     -12.0013      1.00000
    103     -11.9803      1.00000
    104     -11.9686      1.00000
    105     -11.9493      1.00000
    106     -11.8963      1.00000
    107     -11.8756      1.00000
    108     -11.7095      1.00000
    109     -11.7013      1.00000
    110     -11.6977      1.00000
    111     -11.6881      1.00000
    112     -11.6770      1.00000
    113     -11.6730      1.00000
    114     -11.6625      1.00000
    115     -11.6617      1.00000
    116     -11.6608      1.00000
    117     -11.6477      1.00000
    118     -11.6381      1.00000
    119     -11.6252      1.00000
    120     -11.6233      1.00000
    121     -11.6164      1.00000
    122     -11.6145      1.00000
    123     -11.6074      1.00000
    124     -11.6053      1.00000
    125     -11.6033      1.00000
    126     -11.5965      1.00000
    127     -11.5931      1.00000
    128     -11.5910      1.00000
    129     -11.5902      1.00000
    130     -11.5875      1.00000
    131     -11.5798      1.00000
    132     -11.5629      1.00000
    133     -11.5592      1.00000
    134     -11.3986      1.00000
    135     -11.3855      1.00000
    136     -11.3487      1.00000
    137     -11.3261      1.00000
    138     -11.0426      1.00000
    139     -10.9988      1.00000
    140     -10.9337      1.00000
    141     -10.9289      1.00000
    142     -10.6876      1.00000
    143     -10.3778      1.00000
    144     -10.0790      1.00000
    145     -10.0757      1.00000
    146     -10.0519      1.00000
    147     -10.0292      1.00000
    148     -10.0148      1.00000
    149      -9.9843      1.00000
    150      -9.9625      1.00000
    151      -9.9380      1.00000
    152      -9.9348      1.00000
    153      -9.9111      1.00000
    154      -9.8480      1.00000
    155      -9.6451      1.00000
    156      -9.6070      1.00000
    157      -9.5741      1.00000
    158      -9.5652      1.00000
    159      -9.5582      1.00000
    160      -9.5168      1.00000
    161      -9.5112      1.00000
    162      -9.5017      1.00000
    163      -9.4971      1.00000
    164      -9.4466      1.00000
    165      -9.4358      1.00000
    166      -9.4280      1.00000
    167      -9.4219      1.00000
    168      -9.3691      1.00000
    169      -9.3670      1.00000
    170      -9.3506      1.00000
    171      -9.2963      1.00000
    172      -9.2864      1.00000
    173      -9.2768      1.00000
    174      -9.2525      1.00000
    175      -9.2419      1.00000
    176      -9.2303      1.00000
    177      -9.2127      1.00000
    178      -9.1636      1.00000
    179      -9.0243      1.00000
    180      -9.0177      1.00000
    181      -9.0104      1.00000
    182      -8.8724      1.00000
    183      -8.8679      1.00000
    184      -8.7825      1.00000
    185      -8.6069      1.00000
    186      -8.4260      1.00000
    187      -8.4074      1.00000
    188      -8.4044      1.00000
    189      -7.7797      1.00000
    190      -7.6751      1.00000
    191      -7.6661      1.00000
    192       0.2613      1.00000
    193       0.2621      1.00000
    194       0.2681      1.00000
    195       0.2688      1.00000
    196       0.2751      1.00000
    197       0.2865      1.00000
    198       1.1711      1.00000
    199       1.1907      1.00000
    200       1.1933      1.00000
    201       1.2012      1.00000
    202       1.2169      1.00000
    203       1.2512      1.00000
    204       1.2527      1.00000
    205       1.2557      1.00000
    206       1.2610      1.00000
    207       1.2618      1.00000
    208       1.2873      1.00000
    209       1.3248      1.00000
    210       1.3261      1.00000
    211       1.3317      1.00000
    212       1.3435      1.00000
    213       1.3455      1.00000
    214       1.3515      1.00000
    215       1.3599      1.00000
    216       1.3734      1.00000
    217       1.3754      1.00000
    218       1.3871      1.00000
    219       1.4030      1.00000
    220       1.4218      1.00000
    221       1.4567      1.00000
    222       1.4624      1.00000
    223       1.4686      1.00000
    224       1.5873      1.00000
    225       1.5928      1.00000
    226       1.6013      1.00000
    227       1.6293      1.00000
    228       1.6311      1.00000
    229       1.6376      1.00000
    230       1.6407      1.00000
    231       1.6437      1.00000
    232       1.6772      1.00000
    233       1.6779      1.00000
    234       1.6831      1.00000
    235       1.6866      1.00000
    236       1.6953      1.00000
    237       1.6967      1.00000
    238       1.7181      1.00000
    239       1.7218      1.00000
    240       1.7242      1.00000
    241       1.7282      1.00000
    242       1.7445      1.00000
    243       1.7472      1.00000
    244       1.7923      1.00000
    245       1.8147      1.00000
    246       1.8238      1.00000
    247       1.8623      1.00000
    248       1.8723      1.00000
    249       1.8987      1.00000
    250       1.9126      1.00000
    251       1.9822      1.00000
    252       1.9872      1.00000
    253       2.0100      1.00000
    254       2.0144      1.00000
    255       2.0317      1.00000
    256       2.0388      1.00000
    257       2.0960      1.00000
    258       2.1061      1.00000
    259       2.1297      1.00000
    260       2.1539      1.00000
    261       2.1881      1.00000
    262       2.1930      1.00000
    263       2.2438      1.00000
    264       2.2513      1.00000
    265       2.2549      1.00000
    266       2.4910      1.00000
    267       2.4992      1.00000
    268       2.5068      1.00000
    269       2.5109      1.00000
    270       2.5165      1.00000
    271       2.5201      1.00000
    272       2.5408      1.00000
    273       2.5506      1.00000
    274       2.5661      1.00000
    275       2.6655      1.00000
    276       2.6870      1.00000
    277       2.6972      1.00000
    278       2.8867      1.00000
    279       2.9625      1.00000
    280       2.9741      1.00000
    281       2.9780      1.00000
    282       3.0058      1.00000
    283       3.0205      1.00000
    284       3.0362      1.00000
    285       3.0453      1.00000
    286       3.0744      1.00000
    287       3.0873      1.00000
    288       3.1141      1.00000
    289       3.1318      1.00000
    290       3.1338      1.00000
    291       3.1612      1.00000
    292       3.1836      1.00000
    293       3.1995      1.00000
    294       3.2010      1.00000
    295       3.2204      1.00000
    296       3.2388      1.00000
    297       3.2399      1.00000
    298       3.2730      1.00000
    299       3.2802      1.00000
    300       3.2848      1.00000
    301       3.2991      1.00000
    302       3.3097      1.00000
    303       3.3113      1.00000
    304       3.3257      1.00000
    305       3.3269      1.00000
    306       3.3329      1.00000
    307       3.3405      1.00000
    308       3.3652      1.00000
    309       3.3668      1.00000
    310       3.3790      1.00000
    311       3.3799      1.00000
    312       3.3914      1.00000
    313       3.4475      1.00000
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    324       3.6138      1.00000
    325       3.6273      1.00000
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    327       3.6695      1.00000
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    438       8.8426      0.00000
    439       8.8555      0.00000
    440       8.8563      0.00000
    441       8.8645      0.00000
    442       8.8665      0.00000
    443       8.8724      0.00000
    444       8.8781      0.00000
    445       8.8797      0.00000
    446       8.8855      0.00000
    447       8.8866      0.00000
    448       8.8875      0.00000
    449       8.8960      0.00000
    450       8.9029      0.00000
    451       8.9035      0.00000
    452       8.9288      0.00000
    453       8.9354      0.00000
    454       8.9493      0.00000
    455       8.9503      0.00000
    456       8.9583      0.00000
    457       8.9602      0.00000
    458       8.9637      0.00000
    459       8.9697      0.00000
    460       8.9754      0.00000
    461       8.9759      0.00000
    462       8.9769      0.00000
    463       8.9810      0.00000
    464       8.9861      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.759 -16.335   0.004   0.001   0.011  -0.003  -0.001  -0.008
-16.335   8.079  -0.002  -0.001  -0.006   0.002   0.000   0.004
  0.004  -0.002  10.597   0.002  -0.002  -5.315  -0.002   0.002
  0.001  -0.001   0.002  10.597  -0.001  -0.002  -5.316   0.002
  0.011  -0.006  -0.002  -0.001  10.596   0.002   0.002  -5.316
 -0.003   0.002  -5.315  -0.002   0.002  14.042   0.001  -0.002
 -0.001   0.000  -0.002  -5.316   0.002   0.001  14.042  -0.002
 -0.008   0.004   0.002   0.002  -5.316  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.001  -0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.000  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000  -0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000  -0.002   0.004   0.000   0.001
 -0.003   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.004  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.007  -0.001   0.000   0.004   0.000
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.004
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.759 -16.335   0.004   0.001   0.011  -0.003  -0.001  -0.008
-16.335   8.079  -0.002  -0.001  -0.006   0.002   0.000   0.004
  0.004  -0.002  10.597   0.002  -0.002  -5.315  -0.002   0.002
  0.001  -0.001   0.002  10.597  -0.001  -0.002  -5.316   0.002
  0.011  -0.006  -0.002  -0.001  10.596   0.002   0.002  -5.316
 -0.003   0.002  -5.315  -0.002   0.002  14.042   0.001  -0.002
 -0.001   0.000  -0.002  -5.316   0.002   0.001  14.042  -0.002
 -0.008   0.004   0.002   0.002  -5.316  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.001  -0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.000  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000  -0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000  -0.002   0.004   0.000   0.001
 -0.003   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.004  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.007  -0.001   0.000   0.004   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.004
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.002   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.003   0.000   0.011  -0.001  -0.000  -0.003  -0.011   0.021   0.001  -0.008   0.001  -0.002   0.005   0.000
  0.000   0.003   2.060   0.001  -0.000  -0.082  -0.001   0.000   0.006   0.003   0.001  -0.000   0.001  -0.000   0.000   0.000
  0.000   0.000   0.001   2.060  -0.000  -0.001  -0.082   0.000  -0.000   0.004  -0.002   0.007  -0.001  -0.000   0.000  -0.000
  0.001   0.011  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002  -0.001  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000   0.000  -0.001  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.001  -0.082   0.000   0.000   0.018  -0.000   0.000  -0.002   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.011   0.006  -0.000   0.002  -0.003   0.000  -0.001   0.770  -0.006   0.000   0.023   0.002   0.151  -0.001   0.000
  0.000   0.021   0.003   0.004  -0.001  -0.001  -0.002   0.000  -0.006   0.767  -0.002  -0.010  -0.001  -0.001   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.002   0.265  -0.006  -0.001   0.000  -0.000   0.047
  0.000  -0.008  -0.000   0.007   0.000   0.000  -0.003  -0.000   0.023  -0.010  -0.006   0.770   0.001   0.006  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.002  -0.001  -0.001   0.001   0.266   0.000  -0.000  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.151  -0.001   0.000   0.006   0.000   0.031  -0.000   0.000
  0.000   0.005   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.006  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.000
  0.000   0.033   0.253   0.009  -0.005  -0.162  -0.008   0.002   0.040   0.009  -0.004  -0.017   0.015   0.007   0.001  -0.001
 -0.000  -0.005  -0.003  -0.007   0.017   0.002   0.007  -0.022   0.032   0.108   0.012   0.055  -0.017   0.006   0.022   0.002
 -0.002   0.024   0.189  -0.006   0.001  -0.125  -0.005   0.002   0.032  -0.018   0.019   0.007   0.002   0.006  -0.004   0.003
  0.002  -0.027  -0.009  -0.314  -0.001   0.012   0.204   0.001   0.010  -0.010   0.011  -0.048   0.005   0.002  -0.001   0.002
 -0.001   0.045   0.000  -0.016   0.188   0.002   0.007  -0.125   0.019   0.008   0.033  -0.017   0.003   0.004   0.002   0.006
  0.003  -0.005   0.007   0.006  -0.004   0.001  -0.001  -0.000  -0.015   0.020   0.003   0.004   0.010  -0.003   0.004   0.000
 -0.000  -0.050   0.010   0.000  -0.241  -0.005  -0.001   0.161   0.001  -0.008   0.008  -0.014   0.024   0.000  -0.002   0.001
 -0.000  -0.037  -0.319  -0.012   0.006   0.185   0.009  -0.003  -0.045  -0.011   0.004   0.018  -0.017  -0.008  -0.002   0.001
  0.000   0.005   0.005   0.011  -0.022  -0.003  -0.008   0.024  -0.035  -0.120  -0.013  -0.061   0.019  -0.007  -0.024  -0.003
  0.003  -0.027  -0.240   0.006   0.000   0.143   0.005  -0.002  -0.037   0.019  -0.021  -0.008  -0.003  -0.007   0.004  -0.003
 -0.002   0.030   0.012   0.397   0.001  -0.014  -0.233  -0.001  -0.011   0.013  -0.014   0.055  -0.006  -0.002   0.002  -0.002
  0.001  -0.051   0.001   0.020  -0.239  -0.002  -0.008   0.143  -0.022  -0.009  -0.037   0.019  -0.003  -0.004  -0.002  -0.007
 -0.003   0.005  -0.007  -0.007   0.005  -0.001   0.001   0.000   0.016  -0.022  -0.003  -0.004  -0.011   0.003  -0.004  -0.000
 -0.000   0.057  -0.013  -0.001   0.307   0.006   0.002  -0.183  -0.001   0.009  -0.009   0.015  -0.027  -0.000   0.002  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.950   0.784   9.613
    2        2.032   5.847   0.951   0.785   9.615
    3        2.032   5.847   0.949   0.783   9.611
    4        2.031   5.846   0.941   0.780   9.598
    5        2.030   5.844   0.930   0.774   9.577
    6        2.031   5.845   0.939   0.779   9.594
    7        2.031   5.846   0.940   0.779   9.596
    8        2.031   5.844   0.938   0.779   9.592
    9        2.042   5.840   1.025   0.814   9.720
   10        2.031   5.845   0.938   0.779   9.593
   11        2.031   5.844   0.938   0.780   9.593
   12        2.030   5.844   0.929   0.773   9.576
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.945   0.785   9.608
   15        2.032   5.847   0.948   0.786   9.613
   16        2.030   5.844   0.929   0.773   9.575
   17        2.073   5.814   0.738   1.177   9.801
   18        2.030   5.845   0.936   0.777   9.588
   19        2.032   5.847   0.948   0.783   9.611
   20        2.042   5.839   1.023   0.812   9.716
   21        2.073   5.815   0.739   1.177   9.803
   22        2.032   5.847   0.948   0.786   9.614
   23        2.032   5.847   0.948   0.783   9.610
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.847   0.947   0.785   9.611
   26        2.032   5.847   0.948   0.786   9.613
   27        2.031   5.845   0.938   0.779   9.593
   28        2.030   5.845   0.935   0.777   9.587
   29        2.032   5.847   0.951   0.785   9.616
   30        2.031   5.845   0.939   0.779   9.594
   31        2.032   5.847   0.949   0.787   9.615
   32        2.031   5.846   0.940   0.779   9.596
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.511   0.000   0.000   5.090
   36        1.577   3.515   0.000   0.000   5.092
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.513   0.000   0.000   5.090
   40        1.576   3.507   0.000   0.000   5.083
   41        1.577   3.506   0.000   0.000   5.082
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.512   0.000   0.000   5.090
   45        1.577   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.087
   47        1.578   3.515   0.000   0.000   5.093
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.503   0.000   0.000   5.079
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.087
   58        1.578   3.515   0.000   0.000   5.094
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.505   0.000   0.000   5.081
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.576   3.504   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.080
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.496   0.000   0.000   5.071
   73        1.576   3.506   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.578   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.081
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.099
   85        1.578   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.080
   87        1.577   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.081
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.505   0.000   0.000   5.081
   92        1.576   3.505   0.000   0.000   5.081
   93        1.577   3.507   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.886  25.839 628.121



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2        0.000  -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9        0.000  -0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.000   0.001
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.001
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.019  -0.882  -0.891
   18       -0.000   0.000   0.000   0.000   0.000
   19        0.000  -0.000   0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000   0.000
   21       -0.004  -0.007   0.018   0.881   0.889
   22       -0.000  -0.000   0.001   0.011   0.011
   23       -0.000   0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28       -0.000  -0.000   0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.012
   32        0.000  -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.004   0.000   0.000   0.004
   35       -0.000  -0.000   0.000   0.000  -0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000  -0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.004
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000  -0.000   0.000   0.000  -0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000   0.000  -0.000
   72       -0.000  -0.004   0.000   0.000  -0.004
   73       -0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.011
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000   0.000  -0.000
   83       -0.000  -0.004   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.001  -0.000   0.000  -0.000

    CHARGE:  cpu time      0.0749: real time      0.0755
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.6174: real time     54.6477
    FORNL :  cpu time      0.6462: real time      0.6469
    STRESS:  cpu time      1.9507: real time      1.9522
    FORCOR:  cpu time      0.2713: real time      0.2713
    FORHAR:  cpu time      0.0241: real time      0.0241
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.24852-18364.25422-18355.61218    -2.69188     4.34926    -7.12300
  Hartree  3586.99859  3584.64093  3585.58768    -1.54482     1.73021     5.47546
  E(xc)   -2770.20283 -2770.21848 -2770.20089    -0.00517     0.01173    -0.12265
  Local   -1466.33715 -1453.39122 -1463.57469     4.28857    -6.05344    -0.31549
  n-local   724.64637   725.02095   724.64121     0.09452    -0.17219     1.47809
  augment  -572.55024  -572.94051  -572.55858     0.01360    -0.05168     1.54782
  Kinetic 15511.34226 15510.56804 15511.42471    -0.10177     0.20409    -1.27164
  Fock     -982.45462  -981.60802  -982.45052     0.01456    -0.07138    -1.86499
  -------------------------------------------------------------------------------------
  Total      37.36595    37.98957    37.42884     0.06760    -0.05340    -2.19640
  in kB      48.44203    49.25050    48.52356     0.08764    -0.06923    -2.84746
  external pressure =       48.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.107E+01 -.144E+02 -.123E+02   -.151E+01 0.142E+02 0.122E+02   0.346E+00 0.138E+00 0.521E-01   0.191E-03 0.479E-03 -.368E-03
   0.114E+02 0.497E+00 -.119E+02   -.113E+02 0.596E-01 0.118E+02   -.425E-01 -.418E+00 0.493E-01   0.638E-03 -.879E-03 -.388E-03
   0.125E+02 -.137E+02 -.284E+01   -.125E+02 0.135E+02 0.325E+01   -.601E-01 0.111E+00 -.301E+00   0.742E-03 0.438E-03 -.918E-03
   -.464E+01 -.615E+01 -.552E+01   0.468E+01 0.596E+01 0.553E+01   -.284E-01 0.134E+00 0.712E-02   0.314E-03 0.493E-03 -.278E-03
   -.357E+02 -.384E+02 -.458E+02   0.351E+02 0.384E+02 0.455E+02   0.518E+00 0.340E-01 0.238E+00   -.783E-03 -.127E-02 -.207E-03
   0.422E+02 0.390E+02 -.429E+02   -.419E+02 -.381E+02 0.427E+02   -.240E+00 -.711E+00 0.176E+00   0.403E-03 -.684E-03 -.143E-03
   0.444E+01 0.287E+01 -.523E+01   -.443E+01 -.308E+01 0.521E+01   -.108E-01 0.146E+00 0.202E-01   0.872E-03 0.913E-03 -.376E-03
   -.410E+02 -.460E+02 -.415E+02   0.403E+02 0.451E+02 0.408E+02   0.593E+00 0.701E+00 0.587E+00   -.848E-03 0.390E-03 -.105E-02
   0.118E+03 -.112E+03 -.118E+03   -.116E+03 0.111E+03 0.116E+03   -.108E+01 0.803E+00 0.104E+01   0.183E-03 -.950E-03 -.678E-03
   0.422E+02 0.395E+02 -.427E+02   -.420E+02 -.386E+02 0.423E+02   -.170E+00 -.720E+00 0.270E+00   0.470E-03 -.279E-03 -.764E-03
   0.403E+02 -.469E+02 0.411E+02   -.396E+02 0.460E+02 -.403E+02   -.552E+00 0.732E+00 -.589E+00   0.161E-03 0.228E-03 0.399E-03
   0.455E+02 -.384E+02 0.373E+02   -.452E+02 0.383E+02 -.365E+02   -.237E+00 0.695E-01 -.555E+00   0.594E-03 -.136E-02 0.159E-03
   0.509E+01 -.740E+01 0.567E+01   -.512E+01 0.718E+01 -.567E+01   0.184E-01 0.173E+00 -.647E-02   0.351E-03 0.524E-03 0.381E-03
   -.195E+02 0.262E+01 -.199E+02   0.198E+02 -.289E+01 0.202E+02   -.215E+00 0.191E+00 -.224E+00   -.898E-04 -.383E-04 -.919E-04
   0.109E+01 0.180E+02 -.184E+02   -.653E+00 -.183E+02 0.188E+02   -.318E+00 0.295E+00 -.284E+00   -.948E-03 0.132E-02 -.631E-04
   -.458E+02 -.394E+02 -.379E+02   0.456E+02 0.393E+02 0.372E+02   0.243E+00 0.684E-01 0.539E+00   -.195E-03 -.133E-02 -.106E-02
   -.115E+03 0.116E+03 -.116E+03   0.116E+03 -.117E+03 0.117E+03   0.242E+00 -.317E+00 0.239E+00   -.941E-03 -.124E-02 -.194E-04
   0.381E+02 0.418E+02 -.391E+02   -.380E+02 -.423E+02 0.389E+02   -.135E+00 0.346E+00 0.158E+00   0.997E-04 0.735E-03 -.513E-03
   -.131E+02 -.146E+02 0.129E+01   0.130E+02 0.144E+02 -.174E+01   0.891E-01 0.124E+00 0.335E+00   -.104E-03 0.781E-03 0.187E-03
   -.119E+03 -.116E+03 0.119E+03   0.118E+03 0.115E+03 -.118E+03   0.113E+01 0.921E+00 -.112E+01   -.802E-03 -.979E-03 0.315E-03
   0.115E+03 0.115E+03 0.114E+03   -.116E+03 -.115E+03 -.115E+03   -.202E+00 -.299E+00 -.161E+00   -.540E-03 -.189E-03 -.934E-04
   0.181E+02 0.173E+02 -.417E+00   -.185E+02 -.177E+02 -.285E-01   0.280E+00 0.287E+00 0.328E+00   0.667E-03 0.112E-02 0.245E-03
   -.170E+01 -.133E+02 0.136E+02   0.212E+01 0.132E+02 -.135E+02   -.327E+00 0.939E-01 -.846E-01   -.810E-03 0.588E-03 0.658E-03
   0.369E+02 -.381E+02 0.460E+02   -.362E+02 0.380E+02 -.457E+02   -.520E+00 0.401E-01 -.236E+00   -.487E-04 -.141E-02 0.744E-03
   0.188E+02 0.204E+01 0.187E+02   -.191E+02 -.230E+01 -.190E+02   0.244E+00 0.210E+00 0.245E+00   0.111E-02 -.158E-03 0.983E-03
   -.185E+02 0.178E+02 0.170E+01   0.188E+02 -.182E+02 -.123E+01   -.248E+00 0.287E+00 -.372E+00   0.387E-04 0.908E-03 -.856E-03
   -.435E+02 0.404E+02 0.436E+02   0.432E+02 -.394E+02 -.432E+02   0.190E+00 -.735E+00 -.274E+00   -.240E-03 -.127E-03 0.662E-03
   -.385E+02 0.416E+02 0.384E+02   0.383E+02 -.420E+02 -.383E+02   0.168E+00 0.342E+00 -.139E+00   -.756E-03 0.692E-03 0.557E-03
   -.121E+02 0.940E+00 0.126E+02   0.120E+02 -.381E+00 -.125E+02   0.562E-01 -.415E+00 -.500E-01   0.317E-04 -.108E-02 0.326E-03
   -.422E+02 0.405E+02 0.436E+02   0.419E+02 -.395E+02 -.434E+02   0.255E+00 -.752E+00 -.159E+00   -.951E-03 -.202E-03 0.845E-03
   -.741E+00 0.170E+02 0.188E+02   0.310E+00 -.174E+02 -.192E+02   0.339E+00 0.304E+00 0.275E+00   0.206E-03 0.128E-02 0.729E-03
   -.417E+01 0.226E+01 0.474E+01   0.418E+01 -.249E+01 -.474E+01   -.161E-01 0.167E+00 -.158E-02   0.834E-04 0.833E-03 0.847E-03
   -.186E+01 -.371E+01 -.112E+00   0.206E+01 0.392E+01 0.145E+00   -.148E+00 -.211E+00 -.190E-01   -.225E-03 -.499E-03 -.114E-03
   -.403E+02 0.396E+02 0.527E+01   0.411E+02 -.402E+02 -.527E+01   -.700E+00 0.486E+00 0.311E-02   -.225E-03 -.498E-04 -.439E-04
   -.285E+02 -.147E+02 0.282E+02   0.286E+02 0.160E+02 -.282E+02   -.360E-01 -.110E+01 0.130E-01   -.288E-03 -.326E-03 0.561E-03
   0.402E+02 0.396E+02 -.506E+01   -.410E+02 -.403E+02 0.506E+01   0.722E+00 0.540E+00 -.241E-01   0.144E-03 0.967E-04 -.217E-03
   0.868E+00 0.160E+01 -.251E+00   -.964E+00 -.180E+01 0.275E+00   0.807E-01 0.171E+00 -.509E-02   0.309E-03 0.619E-03 -.296E-03
   -.278E+02 -.280E+02 0.108E+02   0.278E+02 0.281E+02 -.117E+02   -.145E-01 -.138E+00 0.765E+00   -.407E-03 -.331E-03 -.196E-03
   0.388E+02 -.771E+01 0.395E+02   -.395E+02 0.792E+01 -.402E+02   0.576E+00 -.201E+00 0.628E+00   0.299E-03 -.822E-03 0.379E-03
   0.588E+01 0.610E+01 0.785E+01   -.640E+01 -.589E+01 -.783E+01   0.475E+00 -.179E+00 -.175E-01   0.415E-03 0.295E-03 0.530E-03
   -.613E+01 -.240E+01 0.720E+01   0.599E+01 0.281E+01 -.719E+01   0.991E-01 -.361E+00 0.490E-02   -.151E-03 0.592E-03 0.333E-03
   -.765E+00 -.520E+01 -.668E+00   0.855E+00 0.573E+01 0.737E+00   -.874E-01 -.507E+00 -.465E-01   0.277E-03 -.169E-03 0.142E-03
   -.704E+01 0.641E+01 -.617E+01   0.696E+01 -.622E+01 0.666E+01   0.562E-01 -.171E+00 -.429E+00   -.311E-03 0.215E-03 0.400E-03
   -.397E+02 -.842E+01 -.394E+02   0.405E+02 0.869E+01 0.401E+02   -.717E+00 -.241E+00 -.661E+00   -.205E-03 -.350E-03 -.897E-04
   0.116E+01 0.525E+01 0.253E+00   -.127E+01 -.655E+01 -.277E+00   0.613E-01 0.114E+01 0.243E-01   -.281E-03 0.938E-04 -.121E-03
   0.274E+02 -.262E+02 -.122E+02   -.273E+02 0.262E+02 0.132E+02   -.618E-01 -.561E-01 -.831E+00   0.464E-03 -.233E-03 -.246E-03
   -.506E+01 0.392E+02 0.409E+02   0.510E+01 -.398E+02 -.418E+02   -.543E-01 0.464E+00 0.774E+00   -.363E-03 0.788E-04 0.273E-03
   0.908E+01 0.682E+01 0.755E+01   -.922E+01 -.761E+01 -.747E+01   0.121E+00 0.717E+00 -.620E-01   0.301E-03 0.537E-03 0.403E-03
   -.213E+01 -.811E+01 0.743E+01   0.264E+01 0.827E+01 -.740E+01   -.437E+00 -.163E+00 -.286E-02   0.129E-03 -.740E-04 -.113E-03
   -.381E+00 -.378E+01 0.884E+00   0.446E+00 0.399E+01 -.959E+00   -.618E-01 -.201E+00 0.364E-01   -.331E-03 -.687E-03 0.275E-03
   0.813E+01 0.682E+01 0.548E+01   -.820E+01 -.668E+01 -.597E+01   0.668E-01 -.130E+00 0.441E+00   0.468E-03 0.398E-03 0.241E-03
   0.968E+00 -.291E+00 -.155E+00   -.106E+01 0.329E+00 0.209E+00   0.813E-01 -.653E-01 -.517E-01   0.191E-03 0.509E-03 0.929E-04
   -.738E+01 -.849E+01 0.230E+01   0.735E+01 0.868E+01 -.279E+01   0.323E-01 -.192E+00 0.425E+00   0.578E-04 -.896E-04 -.115E-03
   0.259E+02 -.134E+02 -.272E+02   -.257E+02 0.145E+02 0.271E+02   -.110E+00 -.964E+00 0.554E-01   0.353E-03 -.530E-03 -.187E-03
   -.604E+01 0.648E+01 -.798E+01   0.654E+01 -.628E+01 0.794E+01   -.434E+00 -.174E+00 0.265E-01   0.570E-03 0.291E-03 -.353E-03
   -.634E+01 0.725E+01 -.814E+01   0.612E+01 -.798E+01 0.808E+01   0.200E+00 0.645E+00 0.683E-01   -.209E-03 0.335E-03 -.260E-03
   -.116E+02 -.269E+02 0.277E+02   0.126E+02 0.271E+02 -.276E+02   -.820E+00 -.110E+00 -.298E-01   -.215E-03 -.264E-03 0.418E-03
   0.133E+01 0.214E+01 0.699E+00   -.147E+01 -.240E+01 -.730E+00   0.105E+00 0.232E+00 0.133E-01   -.143E-03 0.634E-03 0.225E-03
   0.756E+01 -.723E+01 -.203E+01   -.762E+01 0.733E+01 0.260E+01   0.486E-01 -.104E+00 -.475E+00   0.123E-03 -.187E-03 -.254E-03
   0.566E+01 0.402E+02 -.403E+02   -.566E+01 -.408E+02 0.411E+02   -.118E-01 0.567E+00 -.718E+00   -.406E-03 0.141E-03 -.287E-04
   0.764E+01 -.970E+00 -.712E+01   -.776E+01 0.124E+01 0.711E+01   0.114E+00 -.225E+00 -.805E-03   0.275E-03 0.285E-03 -.384E-03
   0.170E+01 -.797E+01 -.758E+01   -.215E+01 0.812E+01 0.755E+01   0.374E+00 -.138E+00 0.456E-01   0.331E-03 -.159E-03 -.392E-03
   0.109E+02 -.267E+02 -.279E+02   -.117E+02 0.268E+02 0.278E+02   0.740E+00 -.757E-01 0.637E-01   -.248E-03 -.209E-03 -.528E-03
   0.103E+01 0.479E+00 -.168E+01   0.552E+00 -.212E+01 0.148E+00   -.137E+01 0.142E+01 0.136E+01   0.179E-03 -.338E-03 -.599E-03
   -.249E+01 -.244E+01 -.180E+02   0.238E+01 0.252E+01 0.182E+02   0.107E+00 -.718E-01 -.147E+00   0.276E-03 -.317E-03 -.368E-03
   0.473E+00 -.176E+02 -.114E+01   -.575E+00 0.179E+02 0.125E+01   0.971E-01 -.268E+00 -.715E-01   0.235E-03 -.365E-04 -.308E-03
   -.127E+02 -.174E+02 -.139E+02   0.122E+02 0.174E+02 0.135E+02   0.441E+00 0.763E-02 0.387E+00   -.290E-03 -.364E-03 -.517E-03
   0.201E+02 -.204E+02 -.803E+02   -.213E+02 0.215E+02 0.803E+02   0.109E+01 -.100E+01 -.689E-01   -.437E-03 -.653E-03 -.252E-03
   0.174E+02 0.126E+02 -.177E+02   -.175E+02 -.121E+02 0.177E+02   0.613E-01 -.435E+00 0.341E-02   0.543E-03 0.273E-03 -.344E-03
   -.215E+01 0.274E+01 0.915E+00   0.234E+01 -.299E+01 -.127E+01   -.192E+00 0.199E+00 0.310E+00   0.378E-03 0.396E-03 -.367E-03
   0.216E+00 -.737E+02 -.712E+00   -.266E+00 0.728E+02 0.740E+00   0.544E-01 0.748E+00 -.132E-01   -.244E-03 -.458E-03 -.173E-03
   0.804E+02 -.199E+02 -.190E+02   -.805E+02 0.211E+02 0.201E+02   0.128E+00 -.102E+01 -.976E+00   -.321E-03 -.668E-03 0.101E-03
   0.243E+00 0.176E+02 0.905E+00   -.342E+00 -.177E+02 -.993E+00   0.998E-01 -.222E-02 0.704E-01   0.364E-03 0.361E-03 -.284E-03
   0.129E+02 -.169E+02 0.122E+02   -.124E+02 0.168E+02 -.116E+02   -.420E+00 0.158E-01 -.519E+00   0.321E-03 -.235E-03 0.196E-03
   0.328E+01 -.691E+00 0.177E+02   -.337E+01 0.636E+00 -.178E+02   0.887E-01 0.171E-01 0.101E+00   0.255E-03 -.562E-03 0.245E-03
   0.363E+00 0.505E+01 0.103E+00   -.378E+00 -.584E+01 -.686E-01   -.590E-02 0.661E+00 -.301E-01   0.298E-03 -.675E-04 -.200E-03
   -.149E+02 0.167E+02 -.149E+02   0.142E+02 -.161E+02 0.142E+02   0.544E+00 -.485E+00 0.580E+00   -.334E-03 -.607E-04 0.623E-04
   0.187E+01 0.151E+01 -.187E+02   -.189E+01 -.150E+01 0.189E+02   -.952E-02 0.339E-02 -.149E+00   -.552E-04 0.587E-03 -.239E-03
   -.786E+02 -.201E+02 0.191E+02   0.786E+02 0.212E+02 -.203E+02   0.819E-02 -.940E+00 0.102E+01   -.293E-03 -.368E-03 -.227E-03
   0.561E+00 0.886E+02 0.703E+00   -.529E+00 -.898E+02 -.744E+00   -.575E-01 0.102E+01 0.127E-01   -.278E-03 -.290E-03 0.370E-04
   0.173E+02 0.103E+01 -.226E+01   -.173E+02 -.100E+01 0.234E+01   0.811E-01 -.150E-02 -.564E-01   0.231E-03 0.732E-03 -.346E-03
   -.462E+00 0.206E+01 0.661E+00   -.119E+01 -.392E+01 0.105E+01   0.144E+01 0.161E+01 -.148E+01   -.345E-03 -.138E-03 0.242E-03
   -.171E+02 -.200E+02 0.807E+02   0.181E+02 0.211E+02 -.809E+02   -.914E+00 -.959E+00 0.109E+00   -.280E-03 -.573E-03 0.162E-03
   0.146E+02 0.164E+02 0.161E+02   -.139E+02 -.158E+02 -.155E+02   -.663E+00 -.526E+00 -.532E+00   0.300E-03 0.298E-03 0.410E-03
   0.183E+00 0.268E+01 -.167E+01   -.182E+00 -.300E+01 0.211E+01   0.780E-02 0.256E+00 -.371E+00   0.216E-03 0.658E-03 0.220E-03
   0.153E+00 -.183E+02 -.244E+00   -.172E+00 0.187E+02 0.357E+00   0.118E-01 -.374E+00 -.998E-01   -.111E-03 -.697E-04 -.117E-04
   0.181E+02 -.240E+01 0.306E+01   -.184E+02 0.250E+01 -.305E+01   0.211E+00 -.109E+00 -.151E-01   0.177E-03 -.591E-03 0.336E-03
   -.389E+00 0.235E+01 0.566E+00   0.397E+00 -.240E+01 -.660E+00   0.184E-02 0.420E-01 0.701E-01   0.304E-03 0.327E-03 0.247E-03
   -.191E+02 0.175E+01 0.212E+01   0.194E+02 -.175E+01 -.222E+01   -.251E+00 0.376E-02 0.766E-01   -.286E-03 0.297E-03 0.246E-05
   -.184E+02 0.144E+02 0.188E+02   0.185E+02 -.141E+02 -.189E+02   -.990E-01 -.269E+00 0.108E+00   -.287E-03 0.468E-03 0.560E-03
   -.214E+01 0.142E+01 0.186E+02   0.228E+01 -.143E+01 -.189E+02   -.128E+00 0.384E-01 0.206E+00   -.248E-03 0.402E-03 0.399E-03
   -.168E+02 -.127E+01 -.262E+01   0.169E+02 0.125E+01 0.253E+01   -.833E-01 -.841E-02 0.889E-01   -.219E-03 -.247E-03 0.298E-03
   0.262E+00 0.170E+02 0.217E+00   -.267E+00 -.169E+02 -.259E+00   -.336E-01 -.493E-01 0.322E-01   -.242E-03 0.325E-03 0.253E-03
   -.239E+01 0.197E+01 0.133E+01   0.288E+01 -.220E+01 -.142E+01   -.419E+00 0.193E+00 0.931E-01   0.248E-03 0.618E-03 0.384E-04
   0.212E+00 0.295E+01 -.766E+00   -.452E+00 -.327E+01 0.852E+00   0.198E+00 0.239E+00 -.952E-01   -.226E-03 0.621E-03 0.225E-03
 -----------------------------------------------------------------------------------------------
   -.749E+00 -.416E+01 0.990E-01   0.451E-12 0.156E-12 -.153E-13   0.592E+00 0.157E+01 0.115E-01   -.371E-03 0.314E-05 0.306E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37516      0.01036     -0.03431         0.004919     -0.000018      0.016761
      8.07811      2.71975     -0.03696        -0.010321      0.019486      0.025421
      8.07765      0.01300      2.66447        -0.004399     -0.028684      0.015559
      0.01676      0.03034     10.72215        -0.000641     -0.016763      0.019035
      2.69126      2.71764      0.00032        -0.010027      0.006254     -0.001317
      5.38002      5.40416     -0.00076        -0.004413      0.009051     -0.001476
      8.05954      8.07157     10.72218        -0.004323     -0.014280      0.002538
      2.68646      0.04737      2.66490         0.002356     -0.002364      0.024672
      5.47570      2.63313      2.56575         0.007896      0.042352     -0.009889
      8.05112      5.40489      2.66748        -0.009872      0.011612      0.027700
      5.37817      0.04899      5.35671        -0.002857     -0.017027      0.000483
      8.04296      2.71881      5.35059         0.009853      0.019957      0.011952
      8.05200      0.03043      8.02734        -0.003294      0.002504     -0.009154
      0.00612      5.39690     -0.00892        -0.007410     -0.021861      0.004468
      2.70054      8.08407     -0.00655         0.017587     -0.002655      0.000614
      0.01318      2.71512      2.67205         0.014850      0.023489     -0.018968
      2.63142      5.47852      2.62580         0.036284     -0.006426     -0.002130
      5.37907      8.08697      2.67367        -0.002999     -0.003609      0.015975
     -0.01266      0.01456      5.35176         0.010764     -0.011971     -0.011737
      2.58626      2.63631      5.45974         0.001559      0.027980     -0.016915
      5.43160      5.48021      5.42152        -0.000870      0.033182     -0.011014
      8.06150      8.08961      5.35088        -0.031118     -0.048157     -0.017970
      2.69369      0.01409      8.05918        -0.000949     -0.024783     -0.005739
      5.37181      2.71853      8.02887         0.019266      0.003506      0.003810
      8.06061      5.39737      8.04716        -0.002371      0.017455     -0.015368
      0.00357      8.08488      2.68541         0.007282     -0.004325     -0.017751
      0.00501      5.40814      5.36742         0.000367     -0.014412     -0.004269
      2.68446      8.08835      5.36692         0.050237      0.005952     -0.019961
     -0.01235      2.72257      8.05568         0.004275      0.022059      0.003155
      2.68467      5.40779      8.04321         0.006038     -0.017879      0.008303
      5.36680      8.08565      8.04849         0.012390     -0.023907     -0.029550
      0.01006      8.07371      8.04328        -0.017993     -0.009269     -0.000542
      9.38621      4.04972      4.01155         0.034962     -0.009500      0.012208
      1.28282      6.79533      4.06154        -0.007329      0.003398      0.015168
      1.30901      4.03985      6.74143         0.002272      0.002276     -0.009178
      6.78343      6.79550      3.98490         0.005991      0.003203     -0.040361
      9.39816      9.41888      4.00880         0.001801      0.016832      0.021970
      1.33082      1.33485      4.03866        -0.019678      0.018373     -0.001237
      6.76751      4.03190      6.75098        -0.017261     -0.023472     -0.014840
      9.41206      6.73630      6.70342         0.029972      0.006623     -0.013506
      1.34883      9.40916      6.70392        -0.030838      0.012922      0.007726
      9.40088      4.06194      9.37578        -0.005616     -0.039618      0.021049
      1.35692      6.73492      9.36945        -0.023186      0.003744     -0.000034
      1.30077      4.02878      1.29121        -0.013067     -0.011797     -0.031154
      4.03180      9.52694      4.01869        -0.022187      0.015429      0.002813
      6.73681      1.34020      3.97088        -0.001197     -0.027147      0.037559
      3.99098      6.79566      6.77332        -0.029304      0.001379      0.001978
      6.71011      9.45654      6.68649        -0.004870      0.039333      0.004911
      9.36789      1.37800      6.68607         0.016777     -0.022611      0.013040
      4.03177      4.04633      9.39088         0.001309      0.004283     -0.029664
      6.71571      6.73125      9.40354         0.001726      0.001193      0.022318
      9.39930      9.42900      9.37570         0.002610     -0.025057     -0.001165
      1.35493      1.37571      9.40259         0.006601     -0.024988      0.003986
      6.75370      4.03458      1.29419         0.020655      0.002419     -0.020169
      9.38009      6.72985      1.34080         0.003622      0.004687     -0.013583
      1.36101      9.45336      1.34036         0.000560      0.012955      0.009051
      3.99976      1.33820      6.71142         0.029186     -0.014240      0.023068
      4.03322      9.41464      9.38551        -0.007522      0.022282     -0.013400
      6.71536      1.37448      9.34018        -0.002251     -0.017204      0.026561
      4.07024      6.79491      1.27846         0.002841      0.000832     -0.031322
      6.72142      9.40381      1.32691         0.012860      0.031297     -0.021170
      9.42567      1.37283      1.32544        -0.019733     -0.007201      0.018136
      4.06066      1.33624      1.30378        -0.001991     -0.006805      0.010721
      6.74962      1.34564      1.28294         0.004022     -0.011829      0.021837
      9.39524      4.04840      1.33165         0.017828      0.011362      0.009432
      9.39720      1.36977      4.00673         0.015295     -0.010205      0.022422
      1.37289      1.38111      1.35097         0.001303      0.014168      0.017811
      4.08163      4.01319      1.45141         0.015135      0.008580     -0.000562
      6.71286      6.71666      1.33731         0.016767      0.011869     -0.013240
      9.40639      9.41859      1.32627        -0.018980     -0.004924     -0.003831
      4.02896      1.65035      4.00937         0.017243      0.025683      0.015847
      6.58639      4.01591      3.96468         0.046500     -0.021847     -0.017007
      9.39649      6.72635      4.02137         0.023080     -0.014463     -0.005021
      6.68549      1.38653      6.66008         0.006744     -0.004621      0.025631
      9.39665      4.05593      6.68974         0.018328     -0.019884     -0.005578
      9.40314      1.37685      9.37243        -0.018570     -0.028586      0.004070
      1.30959      6.78909      1.29957        -0.035199      0.020142     -0.034915
      4.03841      9.43199      1.33615        -0.030434      0.024806      0.005779
      1.45255      4.01015      4.07255         0.008133      0.017669      0.001028
      4.03479      6.78111      4.02713        -0.032000      0.001636     -0.023785
      6.71314      9.43334      4.01219        -0.001830      0.039731      0.023261
      1.31486      1.35105      6.72751        -0.009297     -0.023407      0.003535
      3.98310      4.01270      6.59526        -0.028159      0.004208     -0.013694
      6.75593      6.79524      6.74823        -0.007665     -0.009144     -0.021297
      9.39811      9.42341      6.69293         0.014687     -0.006772      0.016011
      4.03511      1.36740      9.37569        -0.000512     -0.016623     -0.000031
      6.71007      4.05034      9.38466        -0.005895     -0.004196     -0.005144
      9.40214      6.74326      9.38901         0.013984      0.003018     -0.010573
      1.35170      9.43149      4.01559        -0.006263      0.023257     -0.011638
      1.34500      6.71981      6.70593        -0.014557      0.003382     -0.006142
      4.03952      9.43119      6.69932        -0.009504      0.045782     -0.007946
      1.35440      4.05409      9.38397        -0.011941     -0.013596      0.016652
      4.03739      6.72271      9.39003        -0.034028     -0.003612     -0.000552
      6.71816      9.41885      9.37418         0.005280      0.007122      0.020837
      1.35197      9.42092      9.38777        -0.019280     -0.018973     -0.021374
 -----------------------------------------------------------------------------------
    total drift:                                0.002066     -0.529658      0.107314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25462460 eV

  energy  without entropy=    -1021.25462460  energy(sigma->0) =    -1021.25462460

 d Force = 0.5492845E-02[ 0.225E-02, 0.874E-02]  d Energy = 0.5510855E-02-0.180E-04
 d Force = 0.1128939E+01[ 0.108E+01, 0.118E+01]  d Ewald  = 0.1128945E+01-0.626E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9745: real time      3.9763


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.005511  1 .order   -0.005493   -0.008737   -0.002249
  (g-gl).g = 0.841E-02      g.g   = 0.819E-02  gl.gl    = 0.157E-01
 g(Force)  = 0.819E-02   g(Stress)= 0.000E+00 ortho     = 0.415E-03
 gamma     =   0.53469
 trial     =   1.03830
 opt step  =   1.39037  (harmonic =   1.39822) maximal distance =0.00829085
 next E    = -1021.255007   (d E  =  -0.00589)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0269: real time      0.0757
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64513.06 KBytes
  max/ min on nodes  :       4796.38       3676.56

    ORTHCH:  cpu time      0.2122: real time      0.2122
     LOOP+:  cpu time    442.2756: real time    442.7352


--------------------------------------- Ionic step       45  -------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2692: real time      0.2692
    SETDIJ:  cpu time      3.7064: real time      3.7082
     EDDAV:  cpu time     25.7965: real time     25.8158
       DOS:  cpu time      0.0014: real time      0.0013
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.8521: real time     29.8733

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.7917613E-02  (-0.5004496E-01)
 number of electron     762.0000046 magnetization       0.0000000
 augmentation part      -16.2552119 magnetization      -0.0005603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.07278326
  -Hartree energ DENC   =    -10756.86434130
  -exchange      EXHF   =      2069.62430496
  -V(xc)+E(xc)   XCENC  =      1528.30548920
  PAW double counting   =     61011.13730283   -60403.23788215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.25175431
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.24670602 eV

  energy without entropy =    -1021.24670602  energy(sigma->0) =    -1021.24670602
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2821: real time      0.2956
    SETDIJ:  cpu time      3.7056: real time      3.7076
     EDDAV:  cpu time     27.4844: real time     27.5035
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0767: real time      0.0772
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.5512: real time     31.5861

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.7810727E-02  (-0.3392808E-02)
 number of electron     762.0000046 magnetization       0.0000000
 augmentation part      -16.2548210 magnetization      -0.0005581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.07278326
  -Hartree energ DENC   =    -10756.85458227
  -exchange      EXHF   =      2069.62562200
  -V(xc)+E(xc)   XCENC  =      1528.30505624
  PAW double counting   =     61011.24860906   -60403.34830822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.27108829
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25451675 eV

  energy without entropy =    -1021.25451675  energy(sigma->0) =    -1021.25451675
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2957
    SETDIJ:  cpu time      3.7068: real time      3.7087
     EDDAV:  cpu time     27.7783: real time     27.7969
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8439: real time     31.8803

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.5129862E-03  (-0.3030680E-03)
 number of electron     762.0000047 magnetization       0.0000000
 augmentation part      -16.2547981 magnetization      -0.0004941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.07278326
  -Hartree energ DENC   =    -10756.85131414
  -exchange      EXHF   =      2069.62572862
  -V(xc)+E(xc)   XCENC  =      1528.30520943
  PAW double counting   =     61011.25623534   -60403.35659032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.27447341
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25502974 eV

  energy without entropy =    -1021.25502974  energy(sigma->0) =    -1021.25502974
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2832: real time      0.2964
    SETDIJ:  cpu time      3.7109: real time      3.7122
     EDDAV:  cpu time     28.0956: real time     28.1142
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1702: real time     32.2035

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.1505630E-04  (-0.6362003E-04)
 number of electron     762.0000047 magnetization       0.0000000
 augmentation part      -16.2549314 magnetization      -0.0004424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.07278326
  -Hartree energ DENC   =    -10756.84543266
  -exchange      EXHF   =      2069.62523784
  -V(xc)+E(xc)   XCENC  =      1528.30524406
  PAW double counting   =     61011.26137916   -60403.36220513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.27941270
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25501468 eV

  energy without entropy =    -1021.25501468  energy(sigma->0) =    -1021.25501468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2951
    SETDIJ:  cpu time      3.7001: real time      3.7020
     EDDAV:  cpu time     28.0632: real time     28.0830
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1231: real time     32.1597

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.6097596E-05  (-0.2368810E-04)
 number of electron     762.0000047 magnetization       0.0000000
 augmentation part      -16.2550158 magnetization      -0.0004554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.07278326
  -Hartree energ DENC   =    -10756.84323495
  -exchange      EXHF   =      2069.62547332
  -V(xc)+E(xc)   XCENC  =      1528.30527660
  PAW double counting   =     61011.25711208   -60403.35771515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.28210742
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25502078 eV

  energy without entropy =    -1021.25502078  energy(sigma->0) =    -1021.25502078
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2940: real time      0.2941
    SETDIJ:  cpu time      3.7079: real time      3.7097
     EDDAV:  cpu time     28.1022: real time     28.1223
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1837: real time     32.2058

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.3685537E-05  (-0.8859873E-05)
 number of electron     762.0000047 magnetization       0.0000000
 augmentation part      -16.2549836 magnetization      -0.0004736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.07278326
  -Hartree energ DENC   =    -10756.84129637
  -exchange      EXHF   =      2069.62539224
  -V(xc)+E(xc)   XCENC  =      1528.30531369
  PAW double counting   =     61011.26100815   -60403.36123995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.28437696
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25502446 eV

  energy without entropy =    -1021.25502446  energy(sigma->0) =    -1021.25502446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2947
    SETDIJ:  cpu time      3.7058: real time      3.7074
     EDDAV:  cpu time     27.7713: real time     27.7914
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8372: real time     31.8735

 eigenvalue-minimisations  :  3352
 total energy-change (2. order) :-0.2804442E-05  (-0.3659588E-05)
 number of electron     762.0000047 magnetization       0.0000000
 augmentation part      -16.2549679 magnetization      -0.0004908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.07278326
  -Hartree energ DENC   =    -10756.83961910
  -exchange      EXHF   =      2069.62523501
  -V(xc)+E(xc)   XCENC  =      1528.30530772
  PAW double counting   =     61011.26891134   -60403.36901947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.28601750
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25502727 eV

  energy without entropy =    -1021.25502727  energy(sigma->0) =    -1021.25502727
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2828: real time      0.2958
    SETDIJ:  cpu time      3.6986: real time      3.7006
     EDDAV:  cpu time     26.5126: real time     26.5305
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0007: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     30.5738: real time     30.6072

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.1394594E-05  (-0.1475698E-05)
 number of electron     762.0000047 magnetization       0.0000000
 augmentation part      -16.2549559 magnetization      -0.0004993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.07278326
  -Hartree energ DENC   =    -10756.83906730
  -exchange      EXHF   =      2069.62540279
  -V(xc)+E(xc)   XCENC  =      1528.30533072
  PAW double counting   =     61011.27621508   -60403.37629351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.28679118
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25502866 eV

  energy without entropy =    -1021.25502866  energy(sigma->0) =    -1021.25502866
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2955
    SETDIJ:  cpu time      3.7024: real time      3.7043
     EDDAV:  cpu time     25.8664: real time     25.8849
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.8509: real time     29.8858

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) :-0.9207461E-06  (-0.8079624E-06)
 number of electron     762.0000047 magnetization       0.0000000
 augmentation part      -16.2549559 magnetization      -0.0004993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.07278326
  -Hartree energ DENC   =    -10756.83891534
  -exchange      EXHF   =      2069.62547320
  -V(xc)+E(xc)   XCENC  =      1528.30535181
  PAW double counting   =     61011.28020310   -60403.38030256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.28701453
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25502958 eV

  energy without entropy =    -1021.25502958  energy(sigma->0) =    -1021.25502958
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6781       2 -73.6607       3 -73.6798       4 -73.6851       5 -73.7410
       6 -73.6344       7 -73.6724       8 -73.7128       9 -73.5117      10 -73.6407
      11 -73.7038      12 -73.7428      13 -73.6938      14 -73.6188      15 -73.5937
      16 -73.7454      17 -69.8330      18 -73.6343      19 -73.6882      20 -73.5343
      21 -69.8232      22 -73.5789      23 -73.6895      24 -73.7407      25 -73.5999
      26 -73.5984      27 -73.6457      28 -73.6439      29 -73.6638      30 -73.6463
      31 -73.5792      32 -73.6747      33 -61.2932      34 -61.1439      35 -61.3041
      36 -61.1132      37 -61.3768      38 -61.3306      39 -61.1697      40 -61.2165
      41 -61.2787      42 -61.3771      43 -61.2322      44 -61.1721      45 -61.2914
      46 -61.3312      47 -61.1324      48 -61.2075      49 -61.2615      50 -61.2890
      51 -61.2122      52 -61.2253      53 -61.2618      54 -61.2952      55 -61.2275
      56 -61.2188      57 -61.3344      58 -61.3812      59 -61.2619      60 -61.1261
      61 -61.2676      62 -61.2629      63 -61.3314      64 -61.4791      65 -61.2099
      66 -61.2641      67 -61.3343      68 -61.1431      69 -61.2316      70 -61.3034
      71 -61.2550      72 -61.1352      73 -61.1685      74 -61.3363      75 -61.2087
      76 -61.3328      77 -61.2907      78 -61.2101      79 -61.1515      80 -61.0017
      81 -61.2005      82 -61.4953      83 -61.1530      84 -61.2635      85 -61.3097
      86 -61.2638      87 -61.2079      88 -61.2830      89 -61.2133      90 -61.2395
      91 -61.2013      92 -61.2178      93 -61.1716      94 -61.3046      95 -61.3063



 E-fermi :   7.9597     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9597123448

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5324      1.00000
      2     -30.3919      1.00000
      3     -30.3904      1.00000
      4     -30.3808      1.00000
      5     -30.3784      1.00000
      6     -30.3750      1.00000
      7     -30.3435      1.00000
      8     -30.3228      1.00000
      9     -30.3195      1.00000
     10     -30.3160      1.00000
     11     -30.3147      1.00000
     12     -30.3061      1.00000
     13     -30.3031      1.00000
     14     -30.2878      1.00000
     15     -30.2851      1.00000
     16     -30.2742      1.00000
     17     -30.2709      1.00000
     18     -30.2627      1.00000
     19     -30.2577      1.00000
     20     -30.2527      1.00000
     21     -30.2451      1.00000
     22     -30.2310      1.00000
     23     -30.2159      1.00000
     24     -30.2131      1.00000
     25     -30.2049      1.00000
     26     -30.1921      1.00000
     27     -30.1860      1.00000
     28     -30.1816      1.00000
     29     -30.1728      1.00000
     30     -30.1583      1.00000
     31     -28.3397      1.00000
     32     -27.9241      1.00000
     33     -16.1051      1.00000
     34     -16.0439      1.00000
     35     -16.0400      1.00000
     36     -15.7742      1.00000
     37     -15.6953      1.00000
     38     -15.6870      1.00000
     39     -15.6793      1.00000
     40     -15.4123      1.00000
     41     -15.3106      1.00000
     42     -15.3041      1.00000
     43     -15.2761      1.00000
     44     -15.2754      1.00000
     45     -15.2590      1.00000
     46     -15.2489      1.00000
     47     -15.2397      1.00000
     48     -15.2126      1.00000
     49     -15.1842      1.00000
     50     -15.1744      1.00000
     51     -15.1659      1.00000
     52     -15.1642      1.00000
     53     -15.1597      1.00000
     54     -15.1527      1.00000
     55     -15.1440      1.00000
     56     -15.1403      1.00000
     57     -15.1375      1.00000
     58     -15.1368      1.00000
     59     -15.1141      1.00000
     60     -15.1049      1.00000
     61     -15.0975      1.00000
     62     -15.0933      1.00000
     63     -15.0755      1.00000
     64     -15.0200      1.00000
     65     -15.0043      1.00000
     66     -14.9202      1.00000
     67     -14.8959      1.00000
     68     -14.8672      1.00000
     69     -14.5855      1.00000
     70     -14.4462      1.00000
     71     -14.4405      1.00000
     72     -14.4304      1.00000
     73     -14.3785      1.00000
     74     -14.3472      1.00000
     75     -14.3418      1.00000
     76     -14.3158      1.00000
     77     -14.2674      1.00000
     78     -14.2629      1.00000
     79     -14.2530      1.00000
     80     -14.2287      1.00000
     81     -13.8384      1.00000
     82     -13.2831      1.00000
     83     -13.1843      1.00000
     84     -13.1718      1.00000
     85     -13.1566      1.00000
     86     -13.1551      1.00000
     87     -13.1197      1.00000
     88     -13.1146      1.00000
     89     -12.9962      1.00000
     90     -12.7784      1.00000
     91     -12.7772      1.00000
     92     -12.7610      1.00000
     93     -12.7381      1.00000
     94     -12.7351      1.00000
     95     -12.3369      1.00000
     96     -12.0710      1.00000
     97     -12.0674      1.00000
     98     -12.0428      1.00000
     99     -12.0417      1.00000
    100     -12.0372      1.00000
    101     -12.0351      1.00000
    102     -12.0007      1.00000
    103     -11.9803      1.00000
    104     -11.9691      1.00000
    105     -11.9491      1.00000
    106     -11.8965      1.00000
    107     -11.8738      1.00000
    108     -11.7099      1.00000
    109     -11.7009      1.00000
    110     -11.6988      1.00000
    111     -11.6885      1.00000
    112     -11.6770      1.00000
    113     -11.6735      1.00000
    114     -11.6636      1.00000
    115     -11.6620      1.00000
    116     -11.6609      1.00000
    117     -11.6489      1.00000
    118     -11.6375      1.00000
    119     -11.6273      1.00000
    120     -11.6225      1.00000
    121     -11.6188      1.00000
    122     -11.6140      1.00000
    123     -11.6087      1.00000
    124     -11.6055      1.00000
    125     -11.6049      1.00000
    126     -11.5977      1.00000
    127     -11.5928      1.00000
    128     -11.5922      1.00000
    129     -11.5901      1.00000
    130     -11.5869      1.00000
    131     -11.5793      1.00000
    132     -11.5618      1.00000
    133     -11.5575      1.00000
    134     -11.3986      1.00000
    135     -11.3849      1.00000
    136     -11.3480      1.00000
    137     -11.3258      1.00000
    138     -11.0422      1.00000
    139     -10.9970      1.00000
    140     -10.9321      1.00000
    141     -10.9279      1.00000
    142     -10.6847      1.00000
    143     -10.3783      1.00000
    144     -10.0784      1.00000
    145     -10.0754      1.00000
    146     -10.0529      1.00000
    147     -10.0294      1.00000
    148     -10.0145      1.00000
    149      -9.9851      1.00000
    150      -9.9624      1.00000
    151      -9.9379      1.00000
    152      -9.9350      1.00000
    153      -9.9096      1.00000
    154      -9.8490      1.00000
    155      -9.6462      1.00000
    156      -9.6058      1.00000
    157      -9.5723      1.00000
    158      -9.5662      1.00000
    159      -9.5596      1.00000
    160      -9.5195      1.00000
    161      -9.5125      1.00000
    162      -9.5019      1.00000
    163      -9.4976      1.00000
    164      -9.4464      1.00000
    165      -9.4329      1.00000
    166      -9.4287      1.00000
    167      -9.4256      1.00000
    168      -9.3693      1.00000
    169      -9.3670      1.00000
    170      -9.3499      1.00000
    171      -9.2941      1.00000
    172      -9.2867      1.00000
    173      -9.2762      1.00000
    174      -9.2504      1.00000
    175      -9.2418      1.00000
    176      -9.2316      1.00000
    177      -9.2116      1.00000
    178      -9.1634      1.00000
    179      -9.0227      1.00000
    180      -9.0170      1.00000
    181      -9.0050      1.00000
    182      -8.8727      1.00000
    183      -8.8706      1.00000
    184      -8.7816      1.00000
    185      -8.6065      1.00000
    186      -8.4270      1.00000
    187      -8.4062      1.00000
    188      -8.4050      1.00000
    189      -7.7799      1.00000
    190      -7.6746      1.00000
    191      -7.6662      1.00000
    192       0.2608      1.00000
    193       0.2619      1.00000
    194       0.2680      1.00000
    195       0.2686      1.00000
    196       0.2749      1.00000
    197       0.2863      1.00000
    198       1.1715      1.00000
    199       1.1903      1.00000
    200       1.1934      1.00000
    201       1.2006      1.00000
    202       1.2163      1.00000
    203       1.2512      1.00000
    204       1.2524      1.00000
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    206       1.2605      1.00000
    207       1.2614      1.00000
    208       1.2866      1.00000
    209       1.3248      1.00000
    210       1.3258      1.00000
    211       1.3311      1.00000
    212       1.3434      1.00000
    213       1.3456      1.00000
    214       1.3508      1.00000
    215       1.3595      1.00000
    216       1.3729      1.00000
    217       1.3753      1.00000
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    300       3.2844      1.00000
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    306       3.3330      1.00000
    307       3.3409      1.00000
    308       3.3652      1.00000
    309       3.3663      1.00000
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    320       3.5318      1.00000
    321       3.5531      1.00000
    322       3.5834      1.00000
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    331       3.7492      1.00000
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    333       3.7975      1.00000
    334       3.8032      1.00000
    335       3.8435      1.00000
    336       3.8471      1.00000
    337       3.8496      1.00000
    338       3.8733      1.00000
    339       3.8767      1.00000
    340       3.8810      1.00000
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    349       3.9511      1.00000
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    352       4.0036      1.00000
    353       4.0141      1.00000
    354       4.0962      1.00000
    355       4.1056      1.00000
    356       4.1084      1.00000
    357       4.3168      1.00000
    358       4.3643      1.00000
    359       4.3930      1.00000
    360       4.4045      1.00000
    361       4.4060      1.00000
    362       4.4231      1.00000
    363       4.4425      1.00000
    364       4.4509      1.00000
    365       4.4622      1.00000
    366       4.4694      1.00000
    367       4.4702      1.00000
    368       4.4841      1.00000
    369       4.6419      1.00000
    370       4.6427      1.00000
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    381       7.7291      1.00000
    382       8.4622      0.00000
    383       8.4646      0.00000
    384       8.4798      0.00000
    385       8.4913      0.00000
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    387       8.5613      0.00000
    388       8.5620      0.00000
    389       8.5666      0.00000
    390       8.5678      0.00000
    391       8.5833      0.00000
    392       8.6183      0.00000
    393       8.6271      0.00000
    394       8.6374      0.00000
    395       8.6408      0.00000
    396       8.6420      0.00000
    397       8.6493      0.00000
    398       8.6512      0.00000
    399       8.6513      0.00000
    400       8.6524      0.00000
    401       8.6530      0.00000
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    403       8.6732      0.00000
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    415       8.7673      0.00000
    416       8.7696      0.00000
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    422       8.7821      0.00000
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    424       8.7840      0.00000
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    428       8.7922      0.00000
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    450       8.9033      0.00000
    451       8.9043      0.00000
    452       8.9293      0.00000
    453       8.9338      0.00000
    454       8.9475      0.00000
    455       8.9500      0.00000
    456       8.9559      0.00000
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    463       8.9790      0.00000
    464       8.9827      0.00000
 Fermi energy:         7.9596698736

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5324      1.00000
      2     -30.3919      1.00000
      3     -30.3904      1.00000
      4     -30.3809      1.00000
      5     -30.3784      1.00000
      6     -30.3751      1.00000
      7     -30.3435      1.00000
      8     -30.3228      1.00000
      9     -30.3195      1.00000
     10     -30.3159      1.00000
     11     -30.3146      1.00000
     12     -30.3062      1.00000
     13     -30.3031      1.00000
     14     -30.2878      1.00000
     15     -30.2851      1.00000
     16     -30.2747      1.00000
     17     -30.2713      1.00000
     18     -30.2648      1.00000
     19     -30.2569      1.00000
     20     -30.2523      1.00000
     21     -30.2443      1.00000
     22     -30.2310      1.00000
     23     -30.2159      1.00000
     24     -30.2130      1.00000
     25     -30.2045      1.00000
     26     -30.1935      1.00000
     27     -30.1860      1.00000
     28     -30.1825      1.00000
     29     -30.1710      1.00000
     30     -30.1567      1.00000
     31     -28.3518      1.00000
     32     -27.9125      1.00000
     33     -16.1051      1.00000
     34     -16.0439      1.00000
     35     -16.0400      1.00000
     36     -15.7742      1.00000
     37     -15.6953      1.00000
     38     -15.6870      1.00000
     39     -15.6793      1.00000
     40     -15.4123      1.00000
     41     -15.3108      1.00000
     42     -15.3041      1.00000
     43     -15.2761      1.00000
     44     -15.2755      1.00000
     45     -15.2588      1.00000
     46     -15.2491      1.00000
     47     -15.2397      1.00000
     48     -15.2126      1.00000
     49     -15.1842      1.00000
     50     -15.1745      1.00000
     51     -15.1660      1.00000
     52     -15.1643      1.00000
     53     -15.1597      1.00000
     54     -15.1527      1.00000
     55     -15.1441      1.00000
     56     -15.1403      1.00000
     57     -15.1374      1.00000
     58     -15.1369      1.00000
     59     -15.1141      1.00000
     60     -15.1049      1.00000
     61     -15.0977      1.00000
     62     -15.0933      1.00000
     63     -15.0755      1.00000
     64     -15.0199      1.00000
     65     -15.0043      1.00000
     66     -14.9205      1.00000
     67     -14.8956      1.00000
     68     -14.8673      1.00000
     69     -14.5854      1.00000
     70     -14.4462      1.00000
     71     -14.4406      1.00000
     72     -14.4303      1.00000
     73     -14.3784      1.00000
     74     -14.3473      1.00000
     75     -14.3419      1.00000
     76     -14.3156      1.00000
     77     -14.2669      1.00000
     78     -14.2631      1.00000
     79     -14.2538      1.00000
     80     -14.2281      1.00000
     81     -13.8382      1.00000
     82     -13.2831      1.00000
     83     -13.1843      1.00000
     84     -13.1719      1.00000
     85     -13.1563      1.00000
     86     -13.1554      1.00000
     87     -13.1197      1.00000
     88     -13.1145      1.00000
     89     -12.9962      1.00000
     90     -12.7784      1.00000
     91     -12.7760      1.00000
     92     -12.7621      1.00000
     93     -12.7381      1.00000
     94     -12.7352      1.00000
     95     -12.3369      1.00000
     96     -12.0709      1.00000
     97     -12.0674      1.00000
     98     -12.0439      1.00000
     99     -12.0419      1.00000
    100     -12.0367      1.00000
    101     -12.0343      1.00000
    102     -12.0007      1.00000
    103     -11.9804      1.00000
    104     -11.9694      1.00000
    105     -11.9490      1.00000
    106     -11.8963      1.00000
    107     -11.8739      1.00000
    108     -11.7099      1.00000
    109     -11.7010      1.00000
    110     -11.6989      1.00000
    111     -11.6884      1.00000
    112     -11.6770      1.00000
    113     -11.6735      1.00000
    114     -11.6638      1.00000
    115     -11.6618      1.00000
    116     -11.6609      1.00000
    117     -11.6488      1.00000
    118     -11.6374      1.00000
    119     -11.6273      1.00000
    120     -11.6226      1.00000
    121     -11.6187      1.00000
    122     -11.6141      1.00000
    123     -11.6090      1.00000
    124     -11.6059      1.00000
    125     -11.6046      1.00000
    126     -11.5979      1.00000
    127     -11.5931      1.00000
    128     -11.5918      1.00000
    129     -11.5898      1.00000
    130     -11.5868      1.00000
    131     -11.5792      1.00000
    132     -11.5615      1.00000
    133     -11.5575      1.00000
    134     -11.3988      1.00000
    135     -11.3851      1.00000
    136     -11.3487      1.00000
    137     -11.3253      1.00000
    138     -11.0428      1.00000
    139     -10.9977      1.00000
    140     -10.9327      1.00000
    141     -10.9278      1.00000
    142     -10.6872      1.00000
    143     -10.3765      1.00000
    144     -10.0784      1.00000
    145     -10.0754      1.00000
    146     -10.0528      1.00000
    147     -10.0294      1.00000
    148     -10.0147      1.00000
    149      -9.9853      1.00000
    150      -9.9627      1.00000
    151      -9.9376      1.00000
    152      -9.9341      1.00000
    153      -9.9113      1.00000
    154      -9.8487      1.00000
    155      -9.6444      1.00000
    156      -9.6061      1.00000
    157      -9.5741      1.00000
    158      -9.5662      1.00000
    159      -9.5588      1.00000
    160      -9.5187      1.00000
    161      -9.5127      1.00000
    162      -9.5020      1.00000
    163      -9.4972      1.00000
    164      -9.4458      1.00000
    165      -9.4361      1.00000
    166      -9.4288      1.00000
    167      -9.4231      1.00000
    168      -9.3692      1.00000
    169      -9.3671      1.00000
    170      -9.3499      1.00000
    171      -9.2958      1.00000
    172      -9.2848      1.00000
    173      -9.2758      1.00000
    174      -9.2527      1.00000
    175      -9.2417      1.00000
    176      -9.2299      1.00000
    177      -9.2119      1.00000
    178      -9.1633      1.00000
    179      -9.0243      1.00000
    180      -9.0170      1.00000
    181      -9.0095      1.00000
    182      -8.8721      1.00000
    183      -8.8683      1.00000
    184      -8.7818      1.00000
    185      -8.6067      1.00000
    186      -8.4245      1.00000
    187      -8.4054      1.00000
    188      -8.4031      1.00000
    189      -7.7796      1.00000
    190      -7.6744      1.00000
    191      -7.6656      1.00000
    192       0.2608      1.00000
    193       0.2619      1.00000
    194       0.2680      1.00000
    195       0.2686      1.00000
    196       0.2749      1.00000
    197       0.2862      1.00000
    198       1.1715      1.00000
    199       1.1905      1.00000
    200       1.1933      1.00000
    201       1.2008      1.00000
    202       1.2162      1.00000
    203       1.2512      1.00000
    204       1.2524      1.00000
    205       1.2555      1.00000
    206       1.2604      1.00000
    207       1.2613      1.00000
    208       1.2866      1.00000
    209       1.3248      1.00000
    210       1.3257      1.00000
    211       1.3311      1.00000
    212       1.3434      1.00000
    213       1.3456      1.00000
    214       1.3509      1.00000
    215       1.3594      1.00000
    216       1.3729      1.00000
    217       1.3753      1.00000
    218       1.3874      1.00000
    219       1.4028      1.00000
    220       1.4204      1.00000
    221       1.4553      1.00000
    222       1.4619      1.00000
    223       1.4673      1.00000
    224       1.5879      1.00000
    225       1.5925      1.00000
    226       1.6009      1.00000
    227       1.6294      1.00000
    228       1.6319      1.00000
    229       1.6374      1.00000
    230       1.6412      1.00000
    231       1.6439      1.00000
    232       1.6765      1.00000
    233       1.6785      1.00000
    234       1.6829      1.00000
    235       1.6860      1.00000
    236       1.6957      1.00000
    237       1.6964      1.00000
    238       1.7166      1.00000
    239       1.7222      1.00000
    240       1.7231      1.00000
    241       1.7288      1.00000
    242       1.7453      1.00000
    243       1.7471      1.00000
    244       1.7915      1.00000
    245       1.8141      1.00000
    246       1.8233      1.00000
    247       1.8619      1.00000
    248       1.8733      1.00000
    249       1.8989      1.00000
    250       1.9128      1.00000
    251       1.9821      1.00000
    252       1.9880      1.00000
    253       2.0089      1.00000
    254       2.0142      1.00000
    255       2.0332      1.00000
    256       2.0387      1.00000
    257       2.0959      1.00000
    258       2.1066      1.00000
    259       2.1300      1.00000
    260       2.1546      1.00000
    261       2.1888      1.00000
    262       2.1931      1.00000
    263       2.2441      1.00000
    264       2.2511      1.00000
    265       2.2549      1.00000
    266       2.4910      1.00000
    267       2.4992      1.00000
    268       2.5060      1.00000
    269       2.5115      1.00000
    270       2.5166      1.00000
    271       2.5204      1.00000
    272       2.5406      1.00000
    273       2.5502      1.00000
    274       2.5660      1.00000
    275       2.6656      1.00000
    276       2.6865      1.00000
    277       2.6972      1.00000
    278       2.8879      1.00000
    279       2.9620      1.00000
    280       2.9743      1.00000
    281       2.9781      1.00000
    282       3.0053      1.00000
    283       3.0207      1.00000
    284       3.0360      1.00000
    285       3.0449      1.00000
    286       3.0743      1.00000
    287       3.0865      1.00000
    288       3.1129      1.00000
    289       3.1309      1.00000
    290       3.1335      1.00000
    291       3.1609      1.00000
    292       3.1839      1.00000
    293       3.1991      1.00000
    294       3.2007      1.00000
    295       3.2189      1.00000
    296       3.2392      1.00000
    297       3.2397      1.00000
    298       3.2737      1.00000
    299       3.2797      1.00000
    300       3.2847      1.00000
    301       3.2991      1.00000
    302       3.3090      1.00000
    303       3.3116      1.00000
    304       3.3259      1.00000
    305       3.3269      1.00000
    306       3.3329      1.00000
    307       3.3409      1.00000
    308       3.3647      1.00000
    309       3.3665      1.00000
    310       3.3786      1.00000
    311       3.3794      1.00000
    312       3.3907      1.00000
    313       3.4478      1.00000
    314       3.4529      1.00000
    315       3.4605      1.00000
    316       3.4637      1.00000
    317       3.4707      1.00000
    318       3.5216      1.00000
    319       3.5258      1.00000
    320       3.5318      1.00000
    321       3.5532      1.00000
    322       3.5838      1.00000
    323       3.6053      1.00000
    324       3.6141      1.00000
    325       3.6287      1.00000
    326       3.6334      1.00000
    327       3.6703      1.00000
    328       3.7105      1.00000
    329       3.7239      1.00000
    330       3.7349      1.00000
    331       3.7492      1.00000
    332       3.7923      1.00000
    333       3.7977      1.00000
    334       3.8032      1.00000
    335       3.8432      1.00000
    336       3.8463      1.00000
    337       3.8507      1.00000
    338       3.8734      1.00000
    339       3.8766      1.00000
    340       3.8806      1.00000
    341       3.8835      1.00000
    342       3.9067      1.00000
    343       3.9081      1.00000
    344       3.9096      1.00000
    345       3.9105      1.00000
    346       3.9139      1.00000
    347       3.9342      1.00000
    348       3.9468      1.00000
    349       3.9510      1.00000
    350       3.9843      1.00000
    351       3.9989      1.00000
    352       4.0044      1.00000
    353       4.0140      1.00000
    354       4.0962      1.00000
    355       4.1050      1.00000
    356       4.1089      1.00000
    357       4.3169      1.00000
    358       4.3645      1.00000
    359       4.3928      1.00000
    360       4.4041      1.00000
    361       4.4063      1.00000
    362       4.4232      1.00000
    363       4.4424      1.00000
    364       4.4497      1.00000
    365       4.4619      1.00000
    366       4.4695      1.00000
    367       4.4712      1.00000
    368       4.4841      1.00000
    369       4.6419      1.00000
    370       4.6427      1.00000
    371       4.6516      1.00000
    372       4.7089      1.00000
    373       4.7276      1.00000
    374       4.7292      1.00000
    375       4.7306      1.00000
    376       4.7425      1.00000
    377       4.7636      1.00000
    378       4.7782      1.00000
    379       4.7822      1.00000
    380       4.7918      1.00000
    381       7.7147      1.00000
    382       8.4620      0.00000
    383       8.4645      0.00000
    384       8.4796      0.00000
    385       8.4913      0.00000
    386       8.5486      0.00000
    387       8.5615      0.00000
    388       8.5623      0.00000
    389       8.5662      0.00000
    390       8.5673      0.00000
    391       8.5832      0.00000
    392       8.6182      0.00000
    393       8.6269      0.00000
    394       8.6376      0.00000
    395       8.6406      0.00000
    396       8.6418      0.00000
    397       8.6470      0.00000
    398       8.6504      0.00000
    399       8.6525      0.00000
    400       8.6529      0.00000
    401       8.6541      0.00000
    402       8.6561      0.00000
    403       8.6736      0.00000
    404       8.6764      0.00000
    405       8.6796      0.00000
    406       8.6818      0.00000
    407       8.6921      0.00000
    408       8.7020      0.00000
    409       8.7100      0.00000
    410       8.7144      0.00000
    411       8.7362      0.00000
    412       8.7462      0.00000
    413       8.7549      0.00000
    414       8.7605      0.00000
    415       8.7676      0.00000
    416       8.7690      0.00000
    417       8.7704      0.00000
    418       8.7717      0.00000
    419       8.7742      0.00000
    420       8.7768      0.00000
    421       8.7799      0.00000
    422       8.7823      0.00000
    423       8.7825      0.00000
    424       8.7838      0.00000
    425       8.7857      0.00000
    426       8.7868      0.00000
    427       8.7896      0.00000
    428       8.7919      0.00000
    429       8.7927      0.00000
    430       8.7981      0.00000
    431       8.8040      0.00000
    432       8.8094      0.00000
    433       8.8187      0.00000
    434       8.8205      0.00000
    435       8.8220      0.00000
    436       8.8303      0.00000
    437       8.8367      0.00000
    438       8.8427      0.00000
    439       8.8552      0.00000
    440       8.8556      0.00000
    441       8.8646      0.00000
    442       8.8664      0.00000
    443       8.8719      0.00000
    444       8.8787      0.00000
    445       8.8802      0.00000
    446       8.8863      0.00000
    447       8.8875      0.00000
    448       8.8882      0.00000
    449       8.8973      0.00000
    450       8.9035      0.00000
    451       8.9043      0.00000
    452       8.9289      0.00000
    453       8.9339      0.00000
    454       8.9475      0.00000
    455       8.9499      0.00000
    456       8.9557      0.00000
    457       8.9578      0.00000
    458       8.9630      0.00000
    459       8.9674      0.00000
    460       8.9741      0.00000
    461       8.9748      0.00000
    462       8.9763      0.00000
    463       8.9798      0.00000
    464       8.9846      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.759 -16.336   0.004   0.001   0.012  -0.003  -0.001  -0.008
-16.336   8.080  -0.002  -0.001  -0.006   0.002   0.001   0.004
  0.004  -0.002  10.598   0.002  -0.002  -5.316  -0.002   0.002
  0.001  -0.001   0.002  10.598  -0.001  -0.002  -5.316   0.002
  0.012  -0.006  -0.002  -0.001  10.597   0.002   0.002  -5.316
 -0.003   0.002  -5.316  -0.002   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.002  -5.316   0.002   0.001  14.042  -0.002
 -0.008   0.004   0.002   0.002  -5.316  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.001  -0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000  -0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000  -0.002   0.004   0.000   0.001
 -0.003   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.004  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.007  -0.001   0.000   0.004   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.004
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.001  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.001  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.760 -16.336   0.004   0.001   0.012  -0.003  -0.001  -0.008
-16.336   8.080  -0.002  -0.001  -0.006   0.002   0.001   0.004
  0.004  -0.002  10.598   0.002  -0.002  -5.316  -0.002   0.002
  0.001  -0.001   0.002  10.598  -0.001  -0.002  -5.316   0.002
  0.012  -0.006  -0.002  -0.001  10.597   0.002   0.002  -5.316
 -0.003   0.002  -5.316  -0.002   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.002  -5.316   0.002   0.001  14.042  -0.002
 -0.008   0.004   0.002   0.002  -5.316  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.001  -0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000  -0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.007  -0.000  -0.002   0.004   0.000   0.001
 -0.003   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.004  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.007  -0.001   0.000   0.004   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.004
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.001  -0.000  -0.000  -0.001   0.009   0.000   0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
 -0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.001  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.003   0.001   0.011  -0.001  -0.000  -0.004  -0.011   0.020   0.001  -0.008   0.001  -0.002   0.005   0.000
  0.000   0.003   2.060   0.001  -0.000  -0.082  -0.001   0.000   0.006   0.003   0.001   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.001   2.060  -0.000  -0.001  -0.082   0.000   0.000   0.004  -0.002   0.007  -0.001  -0.000   0.000  -0.000
  0.001   0.011  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.001   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000   0.000  -0.001  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.001  -0.082   0.000   0.000   0.018  -0.000   0.000  -0.002   0.001  -0.003   0.000   0.000  -0.000   0.000
  0.000  -0.004   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.011   0.006   0.000   0.002  -0.003   0.000  -0.001   0.769  -0.006   0.000   0.022   0.002   0.151  -0.001   0.000
  0.000   0.020   0.003   0.004  -0.000  -0.001  -0.002   0.000  -0.006   0.767  -0.002  -0.011  -0.001  -0.001   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.000  -0.002   0.265  -0.006  -0.001   0.000  -0.000   0.047
  0.000  -0.008   0.000   0.007   0.000   0.000  -0.003  -0.000   0.022  -0.011  -0.006   0.770   0.001   0.005  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.002  -0.001  -0.001   0.001   0.266   0.000  -0.000  -0.000
 -0.000  -0.002  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.151  -0.001   0.000   0.005   0.000   0.031  -0.000   0.000
  0.000   0.005   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.005  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.000
  0.000   0.032   0.253   0.009  -0.005  -0.162  -0.008   0.002   0.040   0.011  -0.004  -0.016   0.015   0.007   0.002  -0.001
 -0.000  -0.002  -0.003  -0.007   0.016   0.003   0.007  -0.021   0.036   0.111   0.012   0.053  -0.017   0.007   0.023   0.002
 -0.002   0.024   0.189  -0.006   0.001  -0.125  -0.005   0.002   0.033  -0.017   0.018   0.008   0.002   0.006  -0.004   0.003
  0.002  -0.030  -0.008  -0.314  -0.001   0.012   0.204   0.001   0.009  -0.010   0.012  -0.049   0.005   0.002  -0.001   0.002
 -0.001   0.046   0.000  -0.016   0.188   0.002   0.007  -0.125   0.019   0.009   0.034  -0.017   0.003   0.004   0.002   0.006
  0.003  -0.005   0.007   0.006  -0.004   0.001  -0.001  -0.000  -0.015   0.020   0.003   0.004   0.011  -0.003   0.004   0.000
  0.000  -0.051   0.010   0.000  -0.241  -0.005  -0.001   0.161   0.002  -0.009   0.008  -0.015   0.025   0.001  -0.002   0.001
 -0.000  -0.037  -0.319  -0.011   0.007   0.185   0.009  -0.003  -0.046  -0.012   0.004   0.017  -0.017  -0.008  -0.002   0.001
  0.000   0.002   0.006   0.011  -0.021  -0.004  -0.008   0.023  -0.040  -0.123  -0.013  -0.060   0.019  -0.008  -0.025  -0.003
  0.003  -0.027  -0.240   0.006   0.001   0.143   0.005  -0.002  -0.038   0.019  -0.021  -0.009  -0.003  -0.007   0.004  -0.003
 -0.002   0.033   0.011   0.397   0.000  -0.013  -0.232  -0.001  -0.009   0.012  -0.015   0.056  -0.006  -0.002   0.002  -0.002
  0.001  -0.052   0.001   0.020  -0.239  -0.003  -0.008   0.143  -0.021  -0.010  -0.037   0.018  -0.003  -0.004  -0.002  -0.007
 -0.003   0.005  -0.007  -0.007   0.005  -0.001   0.001   0.000   0.016  -0.022  -0.003  -0.003  -0.012   0.003  -0.004  -0.000
 -0.000   0.058  -0.013  -0.002   0.307   0.006   0.002  -0.183  -0.001   0.010  -0.009   0.017  -0.028  -0.001   0.002  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.032   5.847   0.951   0.785   9.615
    3        2.032   5.847   0.949   0.783   9.611
    4        2.031   5.846   0.941   0.780   9.598
    5        2.030   5.844   0.929   0.774   9.577
    6        2.031   5.845   0.939   0.779   9.595
    7        2.031   5.846   0.939   0.779   9.595
    8        2.031   5.844   0.938   0.779   9.592
    9        2.042   5.840   1.025   0.814   9.720
   10        2.031   5.845   0.938   0.779   9.593
   11        2.031   5.844   0.939   0.780   9.594
   12        2.030   5.844   0.929   0.773   9.576
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.945   0.784   9.608
   15        2.032   5.847   0.948   0.786   9.613
   16        2.030   5.844   0.928   0.773   9.575
   17        2.073   5.814   0.738   1.177   9.802
   18        2.030   5.845   0.936   0.777   9.588
   19        2.032   5.847   0.948   0.783   9.610
   20        2.042   5.839   1.024   0.813   9.718
   21        2.072   5.814   0.739   1.177   9.802
   22        2.032   5.847   0.949   0.787   9.615
   23        2.032   5.847   0.948   0.783   9.609
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.847   0.947   0.785   9.611
   26        2.032   5.847   0.947   0.786   9.612
   27        2.031   5.845   0.938   0.779   9.593
   28        2.030   5.845   0.935   0.777   9.587
   29        2.032   5.847   0.951   0.785   9.615
   30        2.031   5.845   0.939   0.779   9.594
   31        2.032   5.847   0.949   0.787   9.615
   32        2.031   5.846   0.940   0.779   9.596
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.511   0.000   0.000   5.090
   36        1.577   3.514   0.000   0.000   5.092
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.513   0.000   0.000   5.090
   40        1.576   3.507   0.000   0.000   5.083
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.084
   44        1.577   3.512   0.000   0.000   5.090
   45        1.577   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.087
   47        1.578   3.515   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.503   0.000   0.000   5.079
   53        1.576   3.504   0.000   0.000   5.081
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.087
   58        1.578   3.515   0.000   0.000   5.094
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.082
   62        1.576   3.505   0.000   0.000   5.081
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.576   3.504   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.080
   67        1.577   3.508   0.000   0.000   5.085
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.496   0.000   0.000   5.070
   73        1.576   3.506   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.578   3.509   0.000   0.000   5.086
   77        1.578   3.522   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.081
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.098
   85        1.578   3.508   0.000   0.000   5.086
   86        1.576   3.503   0.000   0.000   5.080
   87        1.576   3.505   0.000   0.000   5.081
   88        1.577   3.507   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.081
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.505   0.000   0.000   5.081
   92        1.577   3.505   0.000   0.000   5.081
   93        1.577   3.507   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.886  25.839 628.121



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2       -0.000  -0.000   0.000   0.000   0.000
    3        0.000   0.000   0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.000
    7       -0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9        0.000  -0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.000   0.001
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.001
   14        0.000   0.000  -0.001  -0.011  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.882  -0.890
   18       -0.000   0.000   0.000   0.000   0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000   0.000
   21       -0.004  -0.007   0.018   0.881   0.889
   22       -0.000  -0.000   0.001   0.010   0.011
   23       -0.000   0.000   0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.012
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28       -0.000   0.000  -0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.000   0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32        0.000  -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.004   0.000   0.000   0.004
   35       -0.000  -0.000   0.000   0.000  -0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000  -0.000   0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64       -0.000  -0.000   0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69        0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000   0.000  -0.000
   72       -0.000  -0.004   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.011
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000   0.000  -0.000
   83       -0.000  -0.004   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86       -0.000  -0.000   0.000   0.000  -0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000  -0.000   0.000  -0.000  -0.001

    CHARGE:  cpu time      0.0751: real time      0.0751
    FORLOC:  cpu time      0.0145: real time      0.0150
    FORHF :  cpu time     55.5516: real time     55.5834
    FORNL :  cpu time      0.6472: real time      0.6483
    STRESS:  cpu time      1.9529: real time      1.9547
    FORCOR:  cpu time      0.2725: real time      0.2729
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.41733-18364.28848-18355.76759    -3.53669     3.44337    -5.55666
  Hartree  3586.78890  3584.62345  3585.42422    -1.87455     1.38124     6.15988
  E(xc)   -2770.20276 -2770.21879 -2770.20080    -0.00728     0.00941    -0.11970
  Local   -1465.96031 -1453.33851 -1463.25157     5.45338    -4.80068    -2.53890
  n-local   724.66622   725.01546   724.63421     0.12464    -0.13996     1.44227
  augment  -572.54878  -572.94171  -572.56085     0.01811    -0.04448     1.54507
  Kinetic 15511.35308 15510.56392 15511.42536    -0.14514     0.15681    -1.22483
  Fock     -982.46259  -981.59859  -982.44673     0.02904    -0.06509    -1.89786
  -------------------------------------------------------------------------------------
  Total      37.38853    37.98886    37.42835     0.06151    -0.05938    -2.19073
  in kB      48.47131    49.24958    48.52292     0.07974    -0.07698    -2.84012
  external pressure =       48.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.926E+00 -.143E+02 -.125E+02   -.136E+01 0.141E+02 0.124E+02   0.350E+00 0.136E+00 0.582E-01   0.346E-03 0.328E-03 -.210E-03
   0.116E+02 0.654E-01 -.119E+02   -.115E+02 0.493E+00 0.119E+02   -.428E-01 -.408E+00 0.454E-01   0.913E-03 -.881E-03 -.702E-03
   0.129E+02 -.136E+02 -.293E+01   -.129E+02 0.134E+02 0.333E+01   -.667E-01 0.105E+00 -.299E+00   0.431E-03 0.155E-03 -.124E-02
   -.471E+01 -.619E+01 -.551E+01   0.474E+01 0.600E+01 0.553E+01   -.285E-01 0.135E+00 0.636E-02   -.197E-03 0.518E-03 -.926E-03
   -.360E+02 -.383E+02 -.459E+02   0.353E+02 0.383E+02 0.456E+02   0.520E+00 0.332E-01 0.243E+00   -.780E-03 -.140E-02 -.458E-03
   0.417E+02 0.392E+02 -.429E+02   -.414E+02 -.382E+02 0.427E+02   -.231E+00 -.721E+00 0.170E+00   0.778E-03 -.641E-03 -.640E-03
   0.473E+01 0.322E+01 -.511E+01   -.473E+01 -.344E+01 0.509E+01   -.141E-01 0.142E+00 0.199E-01   0.852E-03 0.122E-02 -.569E-03
   -.412E+02 -.461E+02 -.413E+02   0.405E+02 0.452E+02 0.406E+02   0.594E+00 0.707E+00 0.583E+00   -.431E-03 0.371E-03 -.860E-03
   0.117E+03 -.112E+03 -.118E+03   -.116E+03 0.111E+03 0.116E+03   -.108E+01 0.807E+00 0.105E+01   0.391E-03 -.142E-02 -.655E-03
   0.426E+02 0.395E+02 -.425E+02   -.424E+02 -.385E+02 0.422E+02   -.173E+00 -.724E+00 0.269E+00   0.541E-03 -.508E-03 -.775E-03
   0.403E+02 -.467E+02 0.412E+02   -.396E+02 0.458E+02 -.405E+02   -.557E+00 0.728E+00 -.591E+00   -.338E-05 -.538E-04 0.514E-04
   0.455E+02 -.384E+02 0.374E+02   -.452E+02 0.383E+02 -.367E+02   -.234E+00 0.660E-01 -.561E+00   0.345E-03 -.114E-02 -.414E-05
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 -----------------------------------------------------------------------------------------------
   -.723E+00 -.411E+01 0.123E+00   -.231E-12 -.639E-13 -.162E-13   0.538E+00 0.151E+01 -.165E-01   -.108E-02 0.408E-03 -.805E-04


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37461      0.01047     -0.03436         0.015824     -0.003498      0.026724
      8.07825      2.71912     -0.03641        -0.024769      0.034513      0.031492
      8.07794      0.01325      2.66551        -0.021572     -0.031091      0.017123
      0.01644      0.02991     10.72277        -0.000445     -0.013823      0.020867
      2.69133      2.71781      0.00001        -0.005980      0.009425      0.010993
      5.37916      5.40436     -0.00119         0.013470      0.013204      0.006814
      8.05953      8.07178     10.72252        -0.021824     -0.032989     -0.002051
      2.68617      0.04748      2.66503         0.011097      0.001597      0.026843
      5.47543      2.63350      2.56585         0.018006      0.055142     -0.007411
      8.05215      5.40462      2.66722        -0.040316      0.020406      0.034292
      5.37844      0.04994      5.35718        -0.002522     -0.031800     -0.002618
      8.04365      2.71881      5.35135        -0.000949      0.029164      0.005706
      8.05236      0.03046      8.02814        -0.017490     -0.009584     -0.015146
      0.00632      5.39643     -0.00923        -0.018218     -0.017475     -0.000045
      2.69987      8.08378     -0.00727         0.033709     -0.008310      0.001353
      0.01366      2.71534      2.67273         0.015504      0.023549     -0.022101
      2.63056      5.47935      2.62520         0.060308     -0.006895      0.000205
      5.37885      8.08814      2.67305         0.007899     -0.026877      0.028795
     -0.01261      0.01416      5.35224         0.012150     -0.009729     -0.012258
      2.58662      2.63634      5.45997         0.005750      0.034123     -0.020046
      5.43105      5.48003      5.42063         0.011075      0.048522     -0.013453
      8.06190      8.08958      5.35111        -0.052365     -0.065193     -0.020663
      2.69360      0.01409      8.05964         0.004648     -0.029856     -0.018734
      5.37218      2.71842      8.02913         0.021213      0.015762     -0.000895
      8.06042      5.39672      8.04680        -0.009037      0.032564     -0.016770
      0.00339      8.08502      2.68491         0.002567     -0.011511     -0.007415
      0.00590      5.40771      5.36652        -0.006634     -0.005563      0.006442
      2.68427      8.08913      5.36617         0.066702     -0.008418     -0.014379
     -0.01238      2.72213      8.05647         0.004942      0.028850     -0.009364
      2.68451      5.40725      8.04252         0.016186     -0.006303     -0.003503
      5.36648      8.08581      8.04832         0.020951     -0.036938     -0.041492
      0.00999      8.07364      8.04314        -0.023030     -0.028427     -0.008648
      9.38824      4.04967      4.01149         0.029912     -0.017682      0.017506
      1.28340      6.79589      4.06046        -0.016601      0.004652      0.012758
      1.30935      4.03924      6.74020        -0.003443     -0.000239      0.005000
      6.78376      6.79588      3.98482         0.004210     -0.001502     -0.042431
      9.39793      9.41825      4.00935         0.012005      0.022166      0.019513
      1.33117      1.33556      4.03941        -0.028465      0.014035     -0.005763
      6.76738      4.03258      6.75035        -0.017589     -0.035454     -0.015991
      9.41165      6.73569      6.70248         0.041233      0.009642     -0.003816
      1.34868      9.40834      6.70351        -0.034880      0.018091      0.012376
      9.40086      4.06106      9.37579        -0.001078     -0.042434      0.024464
      1.35666      6.73447      9.36820        -0.024130      0.004109      0.006843
      1.30114      4.02951      1.29076        -0.017375     -0.019866     -0.030281
      4.03213      9.52819      4.01875        -0.029330      0.012237     -0.006206
      6.73617      1.34080      3.97200         0.009778     -0.032727      0.036882
      3.99108      6.79636      6.77255        -0.033088     -0.005003      0.002514
      6.70973      9.45677      6.68641         0.001123      0.047658      0.015989
      9.36798      1.37767      6.68764         0.019765     -0.024781      0.009819
      4.03223      4.04679      9.39034        -0.007259     -0.010705     -0.027591
      6.71503      6.73065      9.40327         0.008724      0.011006      0.026264
      9.39922      9.42818      9.37599         0.006182     -0.016804     -0.000802
      1.35411      1.37521      9.40376         0.010869     -0.024343     -0.003525
      6.75319      4.03493      1.29376         0.026501     -0.003905     -0.026843
      9.37894      6.72930      1.34093         0.019242      0.012030     -0.020581
      1.36054      9.45365      1.34011        -0.004442      0.014578      0.008894
      3.99995      1.33888      6.71123         0.028531     -0.019971      0.040290
      4.03310      9.41429      9.38495        -0.013372      0.032792     -0.011542
      6.71529      1.37432      9.34165        -0.004587     -0.019840      0.018249
      4.07067      6.79505      1.27740        -0.011039      0.003430     -0.031999
      6.72114      9.40474      1.32723         0.013484      0.034217     -0.022345
      9.42515      1.37260      1.32660        -0.012234     -0.008424      0.016142
      4.06091      1.33649      1.30430        -0.005694     -0.008222      0.005936
      6.74979      1.34632      1.28434         0.003526     -0.018600      0.017909
      9.39533      4.04820      1.33192         0.023345      0.006906      0.005989
      9.39694      1.36889      4.00804         0.020448     -0.007694      0.018694
      1.37295      1.38186      1.35182        -0.002484      0.009902      0.013008
      4.08194      4.01444      1.45194         0.005715     -0.006012     -0.009503
      6.71176      6.71634      1.33768         0.032708      0.027269     -0.022652
      9.40581      9.41836      1.32686        -0.013524     -0.006176     -0.006984
      4.02922      1.65195      4.00990         0.016549      0.021236      0.011851
      6.58846      4.01660      3.96365         0.043564     -0.027437     -0.006763
      9.39614      6.72552      4.02159         0.036412     -0.010960     -0.013966
      6.68535      1.38672      6.66085         0.014369      0.001782      0.029131
      9.39650      4.05604      6.68986         0.022721     -0.031653     -0.005759
      9.40257      1.37621      9.37372        -0.011672     -0.032360      0.002131
      1.30978      6.78944      1.29851        -0.049034      0.023595     -0.029267
      4.03761      9.43157      1.33570        -0.032542      0.034188      0.004445
      1.45465      4.01091      4.07240        -0.006985      0.019782     -0.003111
      4.03456      6.78230      4.02648        -0.035129      0.001741     -0.027562
      6.71324      9.43224      4.01328         0.001446      0.060125      0.010986
      1.31544      1.35098      6.72777        -0.017518     -0.031026      0.012785
      3.98308      4.01307      6.59482        -0.024645      0.001634     -0.007399
      6.75560      6.79544      6.74784        -0.008810     -0.012209     -0.017938
      9.39795      9.42274      6.69330         0.020734      0.001444      0.020931
      4.03478      1.36690      9.37636        -0.006351     -0.013281     -0.006880
      6.71019      4.05045      9.38364        -0.003087     -0.015134     -0.004930
      9.40214      6.74259      9.38891         0.016417      0.005379     -0.009771
      1.35173      9.43183      4.01486        -0.009408      0.025512     -0.009741
      1.34542      6.71845      6.70448        -0.016074      0.014327      0.000687
      4.03970      9.43133      6.69873        -0.018943      0.056368     -0.000812
      1.35442      4.05331      9.38329        -0.010767     -0.012253      0.020765
      4.03714      6.72197      9.38907        -0.041331      0.002248      0.002277
      6.71805      9.41833      9.37440         0.008522      0.013034      0.023289
      1.35197      9.41994      9.38752        -0.021974     -0.012960     -0.022219
 -----------------------------------------------------------------------------------
    total drift:                               -0.022139     -0.539434      0.103369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25502958 eV

  energy  without entropy=    -1021.25502958  energy(sigma->0) =    -1021.25502958

 d Force = 0.3798156E-03[-0.297E-05, 0.763E-03]  d Energy = 0.4049847E-03-0.252E-04
 d Force = 0.3584390E+00[ 0.352E+00, 0.365E+00]  d Ewald  = 0.3584411E+00-0.210E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9753: real time      3.9771


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0269: real time      0.2136
    FEWALD:  cpu time      0.0041: real time      0.0041

 real space projection operators:
  total allocation   :      64502.62 KBytes
  max/ min on nodes  :       4798.12       3676.88

    ORTHCH:  cpu time      0.2135: real time      0.2135
     LOOP+:  cpu time    348.5068: real time    349.0360


--------------------------------------- Ionic step       46  -------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2676: real time      0.2676
    SETDIJ:  cpu time      3.7111: real time      3.7129
     EDDAV:  cpu time     25.8313: real time     25.8475
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0785: real time      0.0785
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.8906: real time     29.9088

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.7287661E-01  (-0.4626025E+00)
 number of electron     762.0000050 magnetization       0.0000000
 augmentation part      -16.2551162 magnetization      -0.0010062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.45586637
  -exchange      EXHF   =      2069.61268256
  -V(xc)+E(xc)   XCENC  =      1528.30280925
  PAW double counting   =     61011.28341172   -60403.38355532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17194697
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.18215205 eV

  energy without entropy =    -1021.18215205  energy(sigma->0) =    -1021.18215205
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2967
    SETDIJ:  cpu time      3.7067: real time      3.7085
     EDDAV:  cpu time     27.2628: real time     27.2808
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3310: real time     31.3659

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.7168183E-01  (-0.3092106E-01)
 number of electron     762.0000052 magnetization       0.0000000
 augmentation part      -16.2549194 magnetization      -0.0005859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.39936009
  -exchange      EXHF   =      2069.60166639
  -V(xc)+E(xc)   XCENC  =      1528.29592346
  PAW double counting   =     61011.95690096   -60404.05629007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.28298762
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25383389 eV

  energy without entropy =    -1021.25383389  energy(sigma->0) =    -1021.25383389
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2943
    SETDIJ:  cpu time      3.7061: real time      3.7073
     EDDAV:  cpu time     27.7522: real time     27.7708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8158: real time     31.8513

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.4730342E-02  (-0.2818004E-02)
 number of electron     762.0000053 magnetization       0.0000000
 augmentation part      -16.2538182 magnetization      -0.0000569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.52012359
  -exchange      EXHF   =      2069.64192519
  -V(xc)+E(xc)   XCENC  =      1528.30272639
  PAW double counting   =     61011.88780007   -60403.98545263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.21575274
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25856423 eV

  energy without entropy =    -1021.25856423  energy(sigma->0) =    -1021.25856423
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2899: real time      0.3041
    SETDIJ:  cpu time      3.7077: real time      3.7091
     EDDAV:  cpu time     28.1962: real time     28.2168
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0778: real time      0.0784
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2738: real time     32.3107

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) : 0.1457575E-03  (-0.5474285E-03)
 number of electron     762.0000054 magnetization       0.0000000
 augmentation part      -16.2525760 magnetization       0.0002859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.57829049
  -exchange      EXHF   =      2069.64332212
  -V(xc)+E(xc)   XCENC  =      1528.30653865
  PAW double counting   =     61011.71356399   -60403.81465316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15921264
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25841847 eV

  energy without entropy =    -1021.25841847  energy(sigma->0) =    -1021.25841847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2951
    SETDIJ:  cpu time      3.7066: real time      3.7086
     EDDAV:  cpu time     28.0294: real time     28.0504
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.0946: real time     32.1327

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) :-0.2603915E-04  (-0.2109633E-03)
 number of electron     762.0000054 magnetization       0.0000000
 augmentation part      -16.2528348 magnetization       0.0003161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.58315493
  -exchange      EXHF   =      2069.63591005
  -V(xc)+E(xc)   XCENC  =      1528.30589195
  PAW double counting   =     61011.64636115   -60403.75445907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13930673
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25844451 eV

  energy without entropy =    -1021.25844451  energy(sigma->0) =    -1021.25844451
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2939: real time      0.2940
    SETDIJ:  cpu time      3.7043: real time      3.7062
     EDDAV:  cpu time     28.2547: real time     28.2754
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0784: real time      0.0784
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3333: real time     32.3561

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) :-0.2838724E-04  (-0.7659187E-04)
 number of electron     762.0000054 magnetization       0.0000000
 augmentation part      -16.2525243 magnetization       0.0003023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.61255508
  -exchange      EXHF   =      2069.64465327
  -V(xc)+E(xc)   XCENC  =      1528.30710837
  PAW double counting   =     61011.59360618   -60403.70473795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.11686077
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25847290 eV

  energy without entropy =    -1021.25847290  energy(sigma->0) =    -1021.25847290
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2807: real time      0.2961
    SETDIJ:  cpu time      3.7050: real time      3.7068
     EDDAV:  cpu time     28.4781: real time     28.4981
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.5434: real time     32.5806

 eigenvalue-minimisations  :  3664
 total energy-change (2. order) :-0.1985996E-04  (-0.3062417E-04)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2528136 magnetization       0.0002923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.61819839
  -exchange      EXHF   =      2069.63901265
  -V(xc)+E(xc)   XCENC  =      1528.30672257
  PAW double counting   =     61011.57210647   -60403.68522144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.10322769
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25849276 eV

  energy without entropy =    -1021.25849276  energy(sigma->0) =    -1021.25849276
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2822: real time      0.2950
    SETDIJ:  cpu time      3.7042: real time      3.7060
     EDDAV:  cpu time     28.2976: real time     28.3180
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.3637: real time     32.3987

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.8463719E-05  (-0.1244297E-04)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2527451 magnetization       0.0003010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.62790201
  -exchange      EXHF   =      2069.64149461
  -V(xc)+E(xc)   XCENC  =      1528.30725198
  PAW double counting   =     61011.58430804   -60403.69763909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09632782
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25850122 eV

  energy without entropy =    -1021.25850122  energy(sigma->0) =    -1021.25850122
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2958
    SETDIJ:  cpu time      3.7047: real time      3.7066
     EDDAV:  cpu time     27.5686: real time     27.5882
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0961: real time      0.0961
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time     31.6544: real time     31.6893

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.4775224E-05  (-0.5542978E-05)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2527913 magnetization       0.0003361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.62402625
  -exchange      EXHF   =      2069.63826697
  -V(xc)+E(xc)   XCENC  =      1528.30693886
  PAW double counting   =     61011.57503064   -60403.68864613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09638317
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25850600 eV

  energy without entropy =    -1021.25850600  energy(sigma->0) =    -1021.25850600
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3204: real time      0.3359
    SETDIJ:  cpu time      3.7022: real time      3.7039
     EDDAV:  cpu time     26.7847: real time     26.8028
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.8870: real time     30.9224

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.2439968E-05  (-0.2596325E-05)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2526989 magnetization       0.0003667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.62603596
  -exchange      EXHF   =      2069.64027494
  -V(xc)+E(xc)   XCENC  =      1528.30719868
  PAW double counting   =     61011.59533606   -60403.70910930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09648591
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25850844 eV

  energy without entropy =    -1021.25850844  energy(sigma->0) =    -1021.25850844
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7033: real time      3.7051
     EDDAV:  cpu time     26.6357: real time     26.6528
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7137: real time     30.7326

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1840579E-05  (-0.1541338E-05)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2525994 magnetization       0.0003889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.62885062
  -exchange      EXHF   =      2069.64034913
  -V(xc)+E(xc)   XCENC  =      1528.30736125
  PAW double counting   =     61011.58811874   -60403.70217651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09362533
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25851028 eV

  energy without entropy =    -1021.25851028  energy(sigma->0) =    -1021.25851028
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  12)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2963
    SETDIJ:  cpu time      3.7044: real time      3.7057
     EDDAV:  cpu time     25.6734: real time     25.6908
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.7377: real time     29.7722

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1259219E-05  (-0.8660620E-06)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2525850 magnetization       0.0004089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.62881649
  -exchange      EXHF   =      2069.63986433
  -V(xc)+E(xc)   XCENC  =      1528.30734076
  PAW double counting   =     61011.60253509   -60403.71703688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09271142
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25851154 eV

  energy without entropy =    -1021.25851154  energy(sigma->0) =    -1021.25851154
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  13)  ---------------------------------------


    POTLOK:  cpu time      0.2969: real time      0.2970
    SETDIJ:  cpu time      3.7032: real time      3.7052
     EDDAV:  cpu time     25.2447: real time     25.2607
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.3236: real time     29.3421

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1115964E-05  (-0.6617194E-06)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2525884 magnetization       0.0004241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.62902308
  -exchange      EXHF   =      2069.63993093
  -V(xc)+E(xc)   XCENC  =      1528.30733880
  PAW double counting   =     61011.61127060   -60403.72603973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09230324
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25851265 eV

  energy without entropy =    -1021.25851265  energy(sigma->0) =    -1021.25851265
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  14)  ---------------------------------------


    POTLOK:  cpu time      0.2812: real time      0.2957
    SETDIJ:  cpu time      3.7293: real time      3.7312
     EDDAV:  cpu time     25.1897: real time     25.2065
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0760: real time      0.0760
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.2784: real time     29.3115

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1069589E-05  (-0.6015540E-06)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2525868 magnetization       0.0004340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.62923503
  -exchange      EXHF   =      2069.63992737
  -V(xc)+E(xc)   XCENC  =      1528.30733200
  PAW double counting   =     61011.61808066   -60403.73298280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09194899
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25851372 eV

  energy without entropy =    -1021.25851372  energy(sigma->0) =    -1021.25851372
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  15)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2956
    SETDIJ:  cpu time      3.7001: real time      3.7020
     EDDAV:  cpu time     25.1811: real time     25.1991
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.2408: real time     29.2766

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1026479E-05  (-0.5593596E-06)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2525920 magnetization       0.0004443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.62953166
  -exchange      EXHF   =      2069.63993610
  -V(xc)+E(xc)   XCENC  =      1528.30733977
  PAW double counting   =     61011.62140609   -60403.73638372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09159440
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25851475 eV

  energy without entropy =    -1021.25851475  energy(sigma->0) =    -1021.25851475
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  16)  ---------------------------------------


    POTLOK:  cpu time      0.2803: real time      0.2951
    SETDIJ:  cpu time      3.7056: real time      3.7073
     EDDAV:  cpu time     25.2003: real time     25.2161
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.1872: real time     29.2194

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.9856772E-06  (-0.5310911E-06)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2525920 magnetization       0.0004443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.48264493
  -Hartree energ DENC   =    -10755.62986337
  -exchange      EXHF   =      2069.63997204
  -V(xc)+E(xc)   XCENC  =      1528.30735132
  PAW double counting   =     61011.62411887   -60403.73912082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09128685
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25851573 eV

  energy without entropy =    -1021.25851573  energy(sigma->0) =    -1021.25851573
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6703       2 -73.6538       3 -73.6714       4 -73.6759       5 -73.7451
       6 -73.6412       7 -73.6715       8 -73.7088       9 -73.5181      10 -73.6501
      11 -73.6946      12 -73.7442      13 -73.6790      14 -73.6184      15 -73.5922
      16 -73.7421      17 -69.8369      18 -73.6593      19 -73.6708      20 -73.5240
      21 -69.8339      22 -73.5902      23 -73.6750      24 -73.7378      25 -73.6196
      26 -73.6004      27 -73.6385      28 -73.6504      29 -73.6588      30 -73.6474
      31 -73.5969      32 -73.6559      33 -61.2979      34 -61.1410      35 -61.3031
      36 -61.1457      37 -61.3705      38 -61.3209      39 -61.1824      40 -61.2194
      41 -61.2635      42 -61.3773      43 -61.2214      44 -61.1804      45 -61.3066
      46 -61.3186      47 -61.1491      48 -61.2084      49 -61.2462      50 -61.2946
      51 -61.2255      52 -61.2084      53 -61.2464      54 -61.3055      55 -61.2303
      56 -61.2142      57 -61.3172      58 -61.3751      59 -61.2507      60 -61.1427
      61 -61.2708      62 -61.2475      63 -61.3254      64 -61.4692      65 -61.2130
      66 -61.2480      67 -61.3271      68 -61.1574      69 -61.2409      70 -61.3015
      71 -61.2504      72 -61.1521      73 -61.1751      74 -61.3273      75 -61.2152
      76 -61.3121      77 -61.2938      78 -61.2121      79 -61.1540      80 -61.0349
      81 -61.2113      82 -61.4715      83 -61.1559      84 -61.2995      85 -61.2910
      86 -61.2510      87 -61.2107      88 -61.2808      89 -61.2124      90 -61.2248
      91 -61.2059      92 -61.2244      93 -61.1796      94 -61.2959      95 -61.2885



 E-fermi :   7.9413     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9412573695

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5286      1.00000
      2     -30.3893      1.00000
      3     -30.3872      1.00000
      4     -30.3807      1.00000
      5     -30.3734      1.00000
      6     -30.3708      1.00000
      7     -30.3396      1.00000
      8     -30.3211      1.00000
      9     -30.3120      1.00000
     10     -30.3096      1.00000
     11     -30.3059      1.00000
     12     -30.3013      1.00000
     13     -30.2975      1.00000
     14     -30.2842      1.00000
     15     -30.2811      1.00000
     16     -30.2753      1.00000
     17     -30.2722      1.00000
     18     -30.2647      1.00000
     19     -30.2620      1.00000
     20     -30.2585      1.00000
     21     -30.2533      1.00000
     22     -30.2230      1.00000
     23     -30.2168      1.00000
     24     -30.2105      1.00000
     25     -30.2048      1.00000
     26     -30.1918      1.00000
     27     -30.1876      1.00000
     28     -30.1837      1.00000
     29     -30.1790      1.00000
     30     -30.1655      1.00000
     31     -28.3592      1.00000
     32     -27.9308      1.00000
     33     -16.1016      1.00000
     34     -16.0423      1.00000
     35     -16.0374      1.00000
     36     -15.7716      1.00000
     37     -15.6939      1.00000
     38     -15.6854      1.00000
     39     -15.6748      1.00000
     40     -15.3965      1.00000
     41     -15.3106      1.00000
     42     -15.2956      1.00000
     43     -15.2808      1.00000
     44     -15.2722      1.00000
     45     -15.2533      1.00000
     46     -15.2469      1.00000
     47     -15.2378      1.00000
     48     -15.2135      1.00000
     49     -15.1775      1.00000
     50     -15.1750      1.00000
     51     -15.1677      1.00000
     52     -15.1646      1.00000
     53     -15.1560      1.00000
     54     -15.1450      1.00000
     55     -15.1400      1.00000
     56     -15.1377      1.00000
     57     -15.1370      1.00000
     58     -15.1313      1.00000
     59     -15.1173      1.00000
     60     -15.1058      1.00000
     61     -15.1024      1.00000
     62     -15.0949      1.00000
     63     -15.0744      1.00000
     64     -15.0193      1.00000
     65     -15.0127      1.00000
     66     -14.9268      1.00000
     67     -14.8998      1.00000
     68     -14.8781      1.00000
     69     -14.5879      1.00000
     70     -14.4428      1.00000
     71     -14.4409      1.00000
     72     -14.4317      1.00000
     73     -14.3760      1.00000
     74     -14.3473      1.00000
     75     -14.3437      1.00000
     76     -14.3199      1.00000
     77     -14.2699      1.00000
     78     -14.2668      1.00000
     79     -14.2610      1.00000
     80     -14.2298      1.00000
     81     -13.8387      1.00000
     82     -13.2831      1.00000
     83     -13.1833      1.00000
     84     -13.1720      1.00000
     85     -13.1574      1.00000
     86     -13.1553      1.00000
     87     -13.1189      1.00000
     88     -13.1146      1.00000
     89     -12.9938      1.00000
     90     -12.7768      1.00000
     91     -12.7733      1.00000
     92     -12.7647      1.00000
     93     -12.7400      1.00000
     94     -12.7371      1.00000
     95     -12.3346      1.00000
     96     -12.0685      1.00000
     97     -12.0595      1.00000
     98     -12.0398      1.00000
     99     -12.0373      1.00000
    100     -12.0353      1.00000
    101     -12.0333      1.00000
    102     -12.0027      1.00000
    103     -11.9782      1.00000
    104     -11.9668      1.00000
    105     -11.9495      1.00000
    106     -11.8968      1.00000
    107     -11.8784      1.00000
    108     -11.7102      1.00000
    109     -11.7003      1.00000
    110     -11.6973      1.00000
    111     -11.6901      1.00000
    112     -11.6782      1.00000
    113     -11.6705      1.00000
    114     -11.6611      1.00000
    115     -11.6605      1.00000
    116     -11.6597      1.00000
    117     -11.6465      1.00000
    118     -11.6380      1.00000
    119     -11.6240      1.00000
    120     -11.6186      1.00000
    121     -11.6124      1.00000
    122     -11.6101      1.00000
    123     -11.6064      1.00000
    124     -11.6037      1.00000
    125     -11.6016      1.00000
    126     -11.5937      1.00000
    127     -11.5919      1.00000
    128     -11.5904      1.00000
    129     -11.5889      1.00000
    130     -11.5877      1.00000
    131     -11.5802      1.00000
    132     -11.5668      1.00000
    133     -11.5626      1.00000
    134     -11.3977      1.00000
    135     -11.3836      1.00000
    136     -11.3477      1.00000
    137     -11.3245      1.00000
    138     -11.0427      1.00000
    139     -10.9981      1.00000
    140     -10.9335      1.00000
    141     -10.9297      1.00000
    142     -10.6897      1.00000
    143     -10.3810      1.00000
    144     -10.0785      1.00000
    145     -10.0731      1.00000
    146     -10.0559      1.00000
    147     -10.0290      1.00000
    148     -10.0161      1.00000
    149      -9.9828      1.00000
    150      -9.9586      1.00000
    151      -9.9335      1.00000
    152      -9.9326      1.00000
    153      -9.9115      1.00000
    154      -9.8479      1.00000
    155      -9.6506      1.00000
    156      -9.6040      1.00000
    157      -9.5719      1.00000
    158      -9.5673      1.00000
    159      -9.5586      1.00000
    160      -9.5194      1.00000
    161      -9.5090      1.00000
    162      -9.4991      1.00000
    163      -9.4961      1.00000
    164      -9.4400      1.00000
    165      -9.4301      1.00000
    166      -9.4279      1.00000
    167      -9.4215      1.00000
    168      -9.3702      1.00000
    169      -9.3678      1.00000
    170      -9.3516      1.00000
    171      -9.2935      1.00000
    172      -9.2880      1.00000
    173      -9.2759      1.00000
    174      -9.2503      1.00000
    175      -9.2409      1.00000
    176      -9.2297      1.00000
    177      -9.2120      1.00000
    178      -9.1651      1.00000
    179      -9.0252      1.00000
    180      -9.0204      1.00000
    181      -9.0116      1.00000
    182      -8.8746      1.00000
    183      -8.8708      1.00000
    184      -8.7895      1.00000
    185      -8.6087      1.00000
    186      -8.4309      1.00000
    187      -8.4118      1.00000
    188      -8.4099      1.00000
    189      -7.7812      1.00000
    190      -7.6763      1.00000
    191      -7.6687      1.00000
    192       0.2631      1.00000
    193       0.2637      1.00000
    194       0.2699      1.00000
    195       0.2701      1.00000
    196       0.2762      1.00000
    197       0.2863      1.00000
    198       1.1737      1.00000
    199       1.1932      1.00000
    200       1.1954      1.00000
    201       1.2029      1.00000
    202       1.2155      1.00000
    203       1.2500      1.00000
    204       1.2523      1.00000
    205       1.2557      1.00000
    206       1.2618      1.00000
    207       1.2631      1.00000
    208       1.2896      1.00000
    209       1.3247      1.00000
    210       1.3260      1.00000
    211       1.3337      1.00000
    212       1.3436      1.00000
    213       1.3455      1.00000
    214       1.3526      1.00000
    215       1.3600      1.00000
    216       1.3753      1.00000
    217       1.3781      1.00000
    218       1.3910      1.00000
    219       1.4078      1.00000
    220       1.4261      1.00000
    221       1.4620      1.00000
    222       1.4640      1.00000
    223       1.4702      1.00000
    224       1.5899      1.00000
    225       1.5967      1.00000
    226       1.6001      1.00000
    227       1.6298      1.00000
    228       1.6314      1.00000
    229       1.6367      1.00000
    230       1.6419      1.00000
    231       1.6480      1.00000
    232       1.6746      1.00000
    233       1.6782      1.00000
    234       1.6824      1.00000
    235       1.6851      1.00000
    236       1.6937      1.00000
    237       1.6954      1.00000
    238       1.7212      1.00000
    239       1.7221      1.00000
    240       1.7263      1.00000
    241       1.7283      1.00000
    242       1.7443      1.00000
    243       1.7467      1.00000
    244       1.7926      1.00000
    245       1.8178      1.00000
    246       1.8205      1.00000
    247       1.8610      1.00000
    248       1.8711      1.00000
    249       1.9007      1.00000
    250       1.9146      1.00000
    251       1.9812      1.00000
    252       1.9847      1.00000
    253       2.0105      1.00000
    254       2.0173      1.00000
    255       2.0273      1.00000
    256       2.0392      1.00000
    257       2.0969      1.00000
    258       2.1041      1.00000
    259       2.1315      1.00000
    260       2.1507      1.00000
    261       2.1847      1.00000
    262       2.1908      1.00000
    263       2.2407      1.00000
    264       2.2506      1.00000
    265       2.2536      1.00000
    266       2.4912      1.00000
    267       2.4997      1.00000
    268       2.5055      1.00000
    269       2.5130      1.00000
    270       2.5166      1.00000
    271       2.5199      1.00000
    272       2.5416      1.00000
    273       2.5506      1.00000
    274       2.5659      1.00000
    275       2.6694      1.00000
    276       2.6878      1.00000
    277       2.6959      1.00000
    278       2.8882      1.00000
    279       2.9631      1.00000
    280       2.9748      1.00000
    281       2.9775      1.00000
    282       3.0044      1.00000
    283       3.0214      1.00000
    284       3.0345      1.00000
    285       3.0455      1.00000
    286       3.0753      1.00000
    287       3.0874      1.00000
    288       3.1174      1.00000
    289       3.1330      1.00000
    290       3.1338      1.00000
    291       3.1630      1.00000
    292       3.1864      1.00000
    293       3.1967      1.00000
    294       3.2023      1.00000
    295       3.2201      1.00000
    296       3.2365      1.00000
    297       3.2416      1.00000
    298       3.2739      1.00000
    299       3.2786      1.00000
    300       3.2821      1.00000
    301       3.2984      1.00000
    302       3.3088      1.00000
    303       3.3125      1.00000
    304       3.3239      1.00000
    305       3.3284      1.00000
    306       3.3328      1.00000
    307       3.3400      1.00000
    308       3.3635      1.00000
    309       3.3645      1.00000
    310       3.3819      1.00000
    311       3.3831      1.00000
    312       3.3926      1.00000
    313       3.4470      1.00000
    314       3.4533      1.00000
    315       3.4624      1.00000
    316       3.4628      1.00000
    317       3.4726      1.00000
    318       3.5211      1.00000
    319       3.5245      1.00000
    320       3.5334      1.00000
    321       3.5531      1.00000
    322       3.5797      1.00000
    323       3.6009      1.00000
    324       3.6118      1.00000
    325       3.6230      1.00000
    326       3.6288      1.00000
    327       3.6707      1.00000
    328       3.7188      1.00000
    329       3.7267      1.00000
    330       3.7402      1.00000
    331       3.7549      1.00000
    332       3.7935      1.00000
    333       3.7953      1.00000
    334       3.8018      1.00000
    335       3.8431      1.00000
    336       3.8479      1.00000
    337       3.8513      1.00000
    338       3.8735      1.00000
    339       3.8774      1.00000
    340       3.8820      1.00000
    341       3.8838      1.00000
    342       3.9043      1.00000
    343       3.9047      1.00000
    344       3.9088      1.00000
    345       3.9105      1.00000
    346       3.9131      1.00000
    347       3.9379      1.00000
    348       3.9463      1.00000
    349       3.9473      1.00000
    350       3.9782      1.00000
    351       4.0012      1.00000
    352       4.0049      1.00000
    353       4.0164      1.00000
    354       4.0960      1.00000
    355       4.1057      1.00000
    356       4.1109      1.00000
    357       4.3192      1.00000
    358       4.3618      1.00000
    359       4.3945      1.00000
    360       4.4062      1.00000
    361       4.4071      1.00000
    362       4.4193      1.00000
    363       4.4420      1.00000
    364       4.4515      1.00000
    365       4.4636      1.00000
    366       4.4666      1.00000
    367       4.4701      1.00000
    368       4.4830      1.00000
    369       4.6442      1.00000
    370       4.6462      1.00000
    371       4.6543      1.00000
    372       4.7083      1.00000
    373       4.7265      1.00000
    374       4.7292      1.00000
    375       4.7305      1.00000
    376       4.7419      1.00000
    377       4.7627      1.00000
    378       4.7748      1.00000
    379       4.7784      1.00000
    380       4.7890      1.00000
    381       7.7009      1.00000
    382       8.4647      0.00000
    383       8.4673      0.00000
    384       8.4821      0.00000
    385       8.4942      0.00000
    386       8.5494      0.00000
    387       8.5648      0.00000
    388       8.5660      0.00000
    389       8.5716      0.00000
    390       8.5726      0.00000
    391       8.5900      0.00000
    392       8.6216      0.00000
    393       8.6282      0.00000
    394       8.6379      0.00000
    395       8.6410      0.00000
    396       8.6419      0.00000
    397       8.6475      0.00000
    398       8.6531      0.00000
    399       8.6536      0.00000
    400       8.6543      0.00000
    401       8.6563      0.00000
    402       8.6598      0.00000
    403       8.6738      0.00000
    404       8.6787      0.00000
    405       8.6805      0.00000
    406       8.6840      0.00000
    407       8.6968      0.00000
    408       8.7018      0.00000
    409       8.7139      0.00000
    410       8.7151      0.00000
    411       8.7384      0.00000
    412       8.7455      0.00000
    413       8.7582      0.00000
    414       8.7626      0.00000
    415       8.7690      0.00000
    416       8.7698      0.00000
    417       8.7716      0.00000
    418       8.7733      0.00000
    419       8.7766      0.00000
    420       8.7774      0.00000
    421       8.7818      0.00000
    422       8.7836      0.00000
    423       8.7851      0.00000
    424       8.7856      0.00000
    425       8.7887      0.00000
    426       8.7900      0.00000
    427       8.7911      0.00000
    428       8.7922      0.00000
    429       8.7944      0.00000
    430       8.8027      0.00000
    431       8.8091      0.00000
    432       8.8141      0.00000
    433       8.8203      0.00000
    434       8.8227      0.00000
    435       8.8251      0.00000
    436       8.8317      0.00000
    437       8.8384      0.00000
    438       8.8453      0.00000
    439       8.8555      0.00000
    440       8.8561      0.00000
    441       8.8641      0.00000
    442       8.8657      0.00000
    443       8.8710      0.00000
    444       8.8800      0.00000
    445       8.8806      0.00000
    446       8.8858      0.00000
    447       8.8865      0.00000
    448       8.8875      0.00000
    449       8.8958      0.00000
    450       8.9034      0.00000
    451       8.9038      0.00000
    452       8.9301      0.00000
    453       8.9363      0.00000
    454       8.9501      0.00000
    455       8.9508      0.00000
    456       8.9625      0.00000
    457       8.9631      0.00000
    458       8.9676      0.00000
    459       8.9721      0.00000
    460       8.9725      0.00000
    461       8.9774      0.00000
    462       8.9783      0.00000
    463       8.9833      0.00000
    464       8.9842      0.00000
 Fermi energy:         7.9412573695

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5287      1.00000
      2     -30.3893      1.00000
      3     -30.3872      1.00000
      4     -30.3807      1.00000
      5     -30.3734      1.00000
      6     -30.3709      1.00000
      7     -30.3396      1.00000
      8     -30.3211      1.00000
      9     -30.3122      1.00000
     10     -30.3096      1.00000
     11     -30.3057      1.00000
     12     -30.3013      1.00000
     13     -30.2975      1.00000
     14     -30.2842      1.00000
     15     -30.2810      1.00000
     16     -30.2755      1.00000
     17     -30.2716      1.00000
     18     -30.2642      1.00000
     19     -30.2633      1.00000
     20     -30.2585      1.00000
     21     -30.2532      1.00000
     22     -30.2232      1.00000
     23     -30.2168      1.00000
     24     -30.2105      1.00000
     25     -30.2048      1.00000
     26     -30.1914      1.00000
     27     -30.1874      1.00000
     28     -30.1843      1.00000
     29     -30.1792      1.00000
     30     -30.1652      1.00000
     31     -28.3590      1.00000
     32     -27.9304      1.00000
     33     -16.1016      1.00000
     34     -16.0423      1.00000
     35     -16.0374      1.00000
     36     -15.7716      1.00000
     37     -15.6939      1.00000
     38     -15.6854      1.00000
     39     -15.6748      1.00000
     40     -15.3965      1.00000
     41     -15.3106      1.00000
     42     -15.2956      1.00000
     43     -15.2808      1.00000
     44     -15.2721      1.00000
     45     -15.2531      1.00000
     46     -15.2472      1.00000
     47     -15.2377      1.00000
     48     -15.2135      1.00000
     49     -15.1775      1.00000
     50     -15.1750      1.00000
     51     -15.1677      1.00000
     52     -15.1645      1.00000
     53     -15.1560      1.00000
     54     -15.1450      1.00000
     55     -15.1402      1.00000
     56     -15.1376      1.00000
     57     -15.1369      1.00000
     58     -15.1313      1.00000
     59     -15.1173      1.00000
     60     -15.1058      1.00000
     61     -15.1023      1.00000
     62     -15.0949      1.00000
     63     -15.0746      1.00000
     64     -15.0192      1.00000
     65     -15.0127      1.00000
     66     -14.9263      1.00000
     67     -14.9004      1.00000
     68     -14.8782      1.00000
     69     -14.5879      1.00000
     70     -14.4428      1.00000
     71     -14.4410      1.00000
     72     -14.4317      1.00000
     73     -14.3759      1.00000
     74     -14.3473      1.00000
     75     -14.3438      1.00000
     76     -14.3198      1.00000
     77     -14.2699      1.00000
     78     -14.2672      1.00000
     79     -14.2611      1.00000
     80     -14.2295      1.00000
     81     -13.8388      1.00000
     82     -13.2831      1.00000
     83     -13.1833      1.00000
     84     -13.1721      1.00000
     85     -13.1570      1.00000
     86     -13.1557      1.00000
     87     -13.1189      1.00000
     88     -13.1144      1.00000
     89     -12.9938      1.00000
     90     -12.7768      1.00000
     91     -12.7729      1.00000
     92     -12.7650      1.00000
     93     -12.7400      1.00000
     94     -12.7370      1.00000
     95     -12.3346      1.00000
     96     -12.0685      1.00000
     97     -12.0595      1.00000
     98     -12.0398      1.00000
     99     -12.0379      1.00000
    100     -12.0347      1.00000
    101     -12.0334      1.00000
    102     -12.0027      1.00000
    103     -11.9784      1.00000
    104     -11.9670      1.00000
    105     -11.9492      1.00000
    106     -11.8965      1.00000
    107     -11.8785      1.00000
    108     -11.7102      1.00000
    109     -11.7003      1.00000
    110     -11.6972      1.00000
    111     -11.6902      1.00000
    112     -11.6783      1.00000
    113     -11.6705      1.00000
    114     -11.6615      1.00000
    115     -11.6605      1.00000
    116     -11.6594      1.00000
    117     -11.6465      1.00000
    118     -11.6380      1.00000
    119     -11.6241      1.00000
    120     -11.6187      1.00000
    121     -11.6125      1.00000
    122     -11.6100      1.00000
    123     -11.6064      1.00000
    124     -11.6037      1.00000
    125     -11.6016      1.00000
    126     -11.5936      1.00000
    127     -11.5920      1.00000
    128     -11.5903      1.00000
    129     -11.5891      1.00000
    130     -11.5878      1.00000
    131     -11.5803      1.00000
    132     -11.5667      1.00000
    133     -11.5626      1.00000
    134     -11.3979      1.00000
    135     -11.3837      1.00000
    136     -11.3479      1.00000
    137     -11.3241      1.00000
    138     -11.0435      1.00000
    139     -11.0009      1.00000
    140     -10.9316      1.00000
    141     -10.9276      1.00000
    142     -10.6897      1.00000
    143     -10.3807      1.00000
    144     -10.0785      1.00000
    145     -10.0731      1.00000
    146     -10.0558      1.00000
    147     -10.0290      1.00000
    148     -10.0164      1.00000
    149      -9.9833      1.00000
    150      -9.9606      1.00000
    151      -9.9353      1.00000
    152      -9.9310      1.00000
    153      -9.9088      1.00000
    154      -9.8471      1.00000
    155      -9.6503      1.00000
    156      -9.6042      1.00000
    157      -9.5719      1.00000
    158      -9.5673      1.00000
    159      -9.5593      1.00000
    160      -9.5191      1.00000
    161      -9.5090      1.00000
    162      -9.4992      1.00000
    163      -9.4960      1.00000
    164      -9.4390      1.00000
    165      -9.4326      1.00000
    166      -9.4281      1.00000
    167      -9.4201      1.00000
    168      -9.3701      1.00000
    169      -9.3679      1.00000
    170      -9.3516      1.00000
    171      -9.2957      1.00000
    172      -9.2855      1.00000
    173      -9.2759      1.00000
    174      -9.2519      1.00000
    175      -9.2407      1.00000
    176      -9.2281      1.00000
    177      -9.2122      1.00000
    178      -9.1650      1.00000
    179      -9.0248      1.00000
    180      -9.0182      1.00000
    181      -9.0135      1.00000
    182      -8.8756      1.00000
    183      -8.8692      1.00000
    184      -8.7891      1.00000
    185      -8.6095      1.00000
    186      -8.4298      1.00000
    187      -8.4122      1.00000
    188      -8.4111      1.00000
    189      -7.7813      1.00000
    190      -7.6768      1.00000
    191      -7.6687      1.00000
    192       0.2631      1.00000
    193       0.2637      1.00000
    194       0.2700      1.00000
    195       0.2702      1.00000
    196       0.2762      1.00000
    197       0.2863      1.00000
    198       1.1737      1.00000
    199       1.1936      1.00000
    200       1.1950      1.00000
    201       1.2028      1.00000
    202       1.2155      1.00000
    203       1.2500      1.00000
    204       1.2525      1.00000
    205       1.2557      1.00000
    206       1.2618      1.00000
    207       1.2630      1.00000
    208       1.2896      1.00000
    209       1.3247      1.00000
    210       1.3260      1.00000
    211       1.3337      1.00000
    212       1.3436      1.00000
    213       1.3456      1.00000
    214       1.3526      1.00000
    215       1.3600      1.00000
    216       1.3753      1.00000
    217       1.3781      1.00000
    218       1.3910      1.00000
    219       1.4077      1.00000
    220       1.4261      1.00000
    221       1.4621      1.00000
    222       1.4644      1.00000
    223       1.4698      1.00000
    224       1.5899      1.00000
    225       1.5966      1.00000
    226       1.6002      1.00000
    227       1.6300      1.00000
    228       1.6314      1.00000
    229       1.6367      1.00000
    230       1.6417      1.00000
    231       1.6479      1.00000
    232       1.6744      1.00000
    233       1.6782      1.00000
    234       1.6826      1.00000
    235       1.6851      1.00000
    236       1.6938      1.00000
    237       1.6953      1.00000
    238       1.7213      1.00000
    239       1.7222      1.00000
    240       1.7262      1.00000
    241       1.7284      1.00000
    242       1.7442      1.00000
    243       1.7467      1.00000
    244       1.7926      1.00000
    245       1.8178      1.00000
    246       1.8204      1.00000
    247       1.8607      1.00000
    248       1.8715      1.00000
    249       1.9007      1.00000
    250       1.9146      1.00000
    251       1.9813      1.00000
    252       1.9847      1.00000
    253       2.0105      1.00000
    254       2.0174      1.00000
    255       2.0273      1.00000
    256       2.0392      1.00000
    257       2.0966      1.00000
    258       2.1040      1.00000
    259       2.1316      1.00000
    260       2.1508      1.00000
    261       2.1849      1.00000
    262       2.1910      1.00000
    263       2.2406      1.00000
    264       2.2507      1.00000
    265       2.2534      1.00000
    266       2.4912      1.00000
    267       2.4997      1.00000
    268       2.5057      1.00000
    269       2.5130      1.00000
    270       2.5164      1.00000
    271       2.5199      1.00000
    272       2.5416      1.00000
    273       2.5506      1.00000
    274       2.5659      1.00000
    275       2.6694      1.00000
    276       2.6878      1.00000
    277       2.6958      1.00000
    278       2.8882      1.00000
    279       2.9630      1.00000
    280       2.9749      1.00000
    281       2.9775      1.00000
    282       3.0044      1.00000
    283       3.0213      1.00000
    284       3.0345      1.00000
    285       3.0456      1.00000
    286       3.0753      1.00000
    287       3.0873      1.00000
    288       3.1168      1.00000
    289       3.1330      1.00000
    290       3.1343      1.00000
    291       3.1629      1.00000
    292       3.1865      1.00000
    293       3.1966      1.00000
    294       3.2024      1.00000
    295       3.2201      1.00000
    296       3.2389      1.00000
    297       3.2394      1.00000
    298       3.2741      1.00000
    299       3.2781      1.00000
    300       3.2825      1.00000
    301       3.2985      1.00000
    302       3.3094      1.00000
    303       3.3119      1.00000
    304       3.3241      1.00000
    305       3.3280      1.00000
    306       3.3328      1.00000
    307       3.3402      1.00000
    308       3.3634      1.00000
    309       3.3645      1.00000
    310       3.3819      1.00000
    311       3.3831      1.00000
    312       3.3927      1.00000
    313       3.4469      1.00000
    314       3.4533      1.00000
    315       3.4624      1.00000
    316       3.4631      1.00000
    317       3.4725      1.00000
    318       3.5211      1.00000
    319       3.5245      1.00000
    320       3.5335      1.00000
    321       3.5532      1.00000
    322       3.5798      1.00000
    323       3.6006      1.00000
    324       3.6117      1.00000
    325       3.6232      1.00000
    326       3.6289      1.00000
    327       3.6705      1.00000
    328       3.7188      1.00000
    329       3.7279      1.00000
    330       3.7391      1.00000
    331       3.7549      1.00000
    332       3.7932      1.00000
    333       3.7956      1.00000
    334       3.8018      1.00000
    335       3.8427      1.00000
    336       3.8482      1.00000
    337       3.8514      1.00000
    338       3.8732      1.00000
    339       3.8775      1.00000
    340       3.8820      1.00000
    341       3.8838      1.00000
    342       3.9042      1.00000
    343       3.9047      1.00000
    344       3.9089      1.00000
    345       3.9107      1.00000
    346       3.9130      1.00000
    347       3.9380      1.00000
    348       3.9463      1.00000
    349       3.9472      1.00000
    350       3.9782      1.00000
    351       4.0015      1.00000
    352       4.0046      1.00000
    353       4.0163      1.00000
    354       4.0959      1.00000
    355       4.1059      1.00000
    356       4.1107      1.00000
    357       4.3192      1.00000
    358       4.3619      1.00000
    359       4.3943      1.00000
    360       4.4061      1.00000
    361       4.4072      1.00000
    362       4.4194      1.00000
    363       4.4420      1.00000
    364       4.4509      1.00000
    365       4.4638      1.00000
    366       4.4673      1.00000
    367       4.4698      1.00000
    368       4.4831      1.00000
    369       4.6442      1.00000
    370       4.6464      1.00000
    371       4.6541      1.00000
    372       4.7083      1.00000
    373       4.7262      1.00000
    374       4.7294      1.00000
    375       4.7306      1.00000
    376       4.7418      1.00000
    377       4.7626      1.00000
    378       4.7744      1.00000
    379       4.7790      1.00000
    380       4.7889      1.00000
    381       7.7048      1.00000
    382       8.4645      0.00000
    383       8.4673      0.00000
    384       8.4821      0.00000
    385       8.4941      0.00000
    386       8.5493      0.00000
    387       8.5651      0.00000
    388       8.5664      0.00000
    389       8.5711      0.00000
    390       8.5718      0.00000
    391       8.5899      0.00000
    392       8.6216      0.00000
    393       8.6283      0.00000
    394       8.6377      0.00000
    395       8.6412      0.00000
    396       8.6419      0.00000
    397       8.6474      0.00000
    398       8.6529      0.00000
    399       8.6533      0.00000
    400       8.6553      0.00000
    401       8.6556      0.00000
    402       8.6595      0.00000
    403       8.6747      0.00000
    404       8.6774      0.00000
    405       8.6804      0.00000
    406       8.6840      0.00000
    407       8.6964      0.00000
    408       8.7020      0.00000
    409       8.7126      0.00000
    410       8.7166      0.00000
    411       8.7383      0.00000
    412       8.7458      0.00000
    413       8.7574      0.00000
    414       8.7626      0.00000
    415       8.7690      0.00000
    416       8.7700      0.00000
    417       8.7715      0.00000
    418       8.7730      0.00000
    419       8.7765      0.00000
    420       8.7772      0.00000
    421       8.7818      0.00000
    422       8.7833      0.00000
    423       8.7855      0.00000
    424       8.7856      0.00000
    425       8.7888      0.00000
    426       8.7899      0.00000
    427       8.7911      0.00000
    428       8.7923      0.00000
    429       8.7943      0.00000
    430       8.8025      0.00000
    431       8.8090      0.00000
    432       8.8141      0.00000
    433       8.8205      0.00000
    434       8.8224      0.00000
    435       8.8251      0.00000
    436       8.8317      0.00000
    437       8.8385      0.00000
    438       8.8453      0.00000
    439       8.8549      0.00000
    440       8.8559      0.00000
    441       8.8643      0.00000
    442       8.8654      0.00000
    443       8.8711      0.00000
    444       8.8798      0.00000
    445       8.8805      0.00000
    446       8.8862      0.00000
    447       8.8866      0.00000
    448       8.8873      0.00000
    449       8.8956      0.00000
    450       8.9036      0.00000
    451       8.9037      0.00000
    452       8.9298      0.00000
    453       8.9365      0.00000
    454       8.9500      0.00000
    455       8.9507      0.00000
    456       8.9625      0.00000
    457       8.9631      0.00000
    458       8.9676      0.00000
    459       8.9719      0.00000
    460       8.9725      0.00000
    461       8.9770      0.00000
    462       8.9779      0.00000
    463       8.9836      0.00000
    464       8.9879      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.758 -16.334   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.334   8.078  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.002  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.002  10.596  -0.001  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.001  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.001  -0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.004  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.004
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.001  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.758 -16.334   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.334   8.078  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.002  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.002  10.596  -0.001  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.001  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.001  -0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.004  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.004
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.003   0.001   0.010  -0.001  -0.000  -0.003  -0.013   0.017   0.001  -0.009   0.001  -0.002   0.004   0.000
  0.000   0.003   2.060   0.001  -0.000  -0.082  -0.000   0.000   0.006   0.003   0.001   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.001   2.060  -0.000  -0.000  -0.082   0.000   0.000   0.003  -0.002   0.006  -0.001   0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.001  -0.001  -0.000  -0.000
  0.000  -0.000  -0.000  -0.082   0.000   0.000   0.018  -0.000  -0.000  -0.002   0.001  -0.003   0.000  -0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.013   0.006   0.000   0.002  -0.003  -0.000  -0.001   0.770  -0.007   0.001   0.020   0.002   0.151  -0.001   0.000
  0.000   0.017   0.003   0.003   0.000  -0.001  -0.002  -0.000  -0.007   0.767  -0.002  -0.012  -0.002  -0.001   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.001  -0.002   0.265  -0.006  -0.001   0.000  -0.000   0.047
  0.000  -0.009   0.000   0.006   0.000  -0.000  -0.003  -0.000   0.020  -0.012  -0.006   0.770   0.001   0.005  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.002  -0.002  -0.001   0.001   0.266   0.000  -0.000  -0.000
 -0.000  -0.002  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.151  -0.001   0.000   0.005   0.000   0.031  -0.000   0.000
  0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.005  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.000
  0.000   0.033   0.254   0.008  -0.005  -0.162  -0.007   0.003   0.038   0.011  -0.004  -0.012   0.015   0.007   0.002  -0.001
 -0.000   0.007  -0.004  -0.008   0.014   0.003   0.008  -0.018   0.036   0.107   0.013   0.053  -0.017   0.007   0.022   0.003
 -0.002   0.023   0.189  -0.006   0.001  -0.125  -0.004   0.002   0.032  -0.017   0.017   0.013   0.002   0.006  -0.004   0.003
  0.002  -0.030  -0.007  -0.314  -0.000   0.011   0.204   0.001   0.004  -0.009   0.012  -0.047   0.005   0.001  -0.001   0.002
 -0.001   0.045   0.000  -0.015   0.188   0.002   0.007  -0.126   0.019   0.013   0.033  -0.017   0.003   0.004   0.003   0.006
  0.003  -0.005   0.006   0.007  -0.004   0.001  -0.001  -0.000  -0.015   0.021   0.003   0.004   0.011  -0.003   0.004   0.000
  0.000  -0.049   0.011   0.001  -0.240  -0.006  -0.002   0.161   0.003  -0.013   0.007  -0.015   0.024   0.001  -0.003   0.001
 -0.000  -0.037  -0.320  -0.010   0.008   0.185   0.007  -0.003  -0.044  -0.013   0.004   0.013  -0.017  -0.008  -0.002   0.001
  0.000  -0.008   0.007   0.012  -0.018  -0.004  -0.010   0.020  -0.040  -0.118  -0.015  -0.059   0.019  -0.008  -0.024  -0.003
  0.003  -0.026  -0.240   0.006   0.001   0.143   0.004  -0.003  -0.037   0.018  -0.020  -0.014  -0.003  -0.007   0.004  -0.003
 -0.002   0.034   0.009   0.397  -0.001  -0.012  -0.233  -0.000  -0.005   0.011  -0.015   0.053  -0.006  -0.001   0.001  -0.002
  0.001  -0.050   0.001   0.019  -0.239  -0.003  -0.008   0.143  -0.021  -0.015  -0.036   0.018  -0.003  -0.004  -0.003  -0.007
 -0.003   0.005  -0.007  -0.008   0.004  -0.001   0.001   0.000   0.016  -0.023  -0.003  -0.003  -0.012   0.004  -0.005  -0.000
 -0.000   0.055  -0.014  -0.002   0.306   0.007   0.002  -0.183  -0.003   0.015  -0.008   0.017  -0.027  -0.001   0.003  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.50     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.613
    2        2.032   5.847   0.951   0.785   9.616
    3        2.032   5.847   0.949   0.784   9.611
    4        2.031   5.846   0.941   0.779   9.597
    5        2.030   5.844   0.929   0.773   9.575
    6        2.031   5.845   0.940   0.780   9.596
    7        2.031   5.846   0.940   0.779   9.595
    8        2.031   5.844   0.939   0.780   9.593
    9        2.042   5.840   1.025   0.813   9.720
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.940   0.781   9.596
   12        2.030   5.844   0.928   0.773   9.575
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.946   0.785   9.609
   15        2.032   5.847   0.948   0.786   9.614
   16        2.030   5.844   0.928   0.773   9.575
   17        2.073   5.814   0.738   1.178   9.802
   18        2.030   5.845   0.934   0.776   9.586
   19        2.032   5.847   0.949   0.783   9.611
   20        2.042   5.839   1.025   0.813   9.719
   21        2.073   5.814   0.737   1.178   9.802
   22        2.032   5.847   0.949   0.787   9.614
   23        2.032   5.847   0.948   0.783   9.610
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.847   0.946   0.784   9.609
   26        2.032   5.847   0.947   0.786   9.612
   27        2.031   5.845   0.940   0.780   9.596
   28        2.030   5.845   0.935   0.777   9.587
   29        2.032   5.847   0.950   0.785   9.615
   30        2.031   5.845   0.939   0.779   9.594
   31        2.032   5.847   0.948   0.786   9.613
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.093
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.513   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.083
   41        1.577   3.505   0.000   0.000   5.082
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.578   3.513   0.000   0.000   5.090
   45        1.577   3.502   0.000   0.000   5.079
   46        1.578   3.508   0.000   0.000   5.086
   47        1.578   3.515   0.000   0.000   5.093
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.503   0.000   0.000   5.079
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.087
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.079
   67        1.577   3.508   0.000   0.000   5.085
   68        1.575   3.497   0.000   0.000   5.072
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.496   0.000   0.000   5.071
   73        1.576   3.507   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.577   3.508   0.000   0.000   5.085
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.497   0.000   0.000   5.072
   80        1.575   3.509   0.000   0.000   5.084
   81        1.577   3.505   0.000   0.000   5.082
   82        1.578   3.521   0.000   0.000   5.099
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.522   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.576   3.505   0.000   0.000   5.081
   88        1.577   3.507   0.000   0.000   5.084
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.508   0.000   0.000   5.085
   91        1.577   3.505   0.000   0.000   5.081
   92        1.577   3.505   0.000   0.000   5.082
   93        1.577   3.507   0.000   0.000   5.083
   94        1.577   3.507   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.951  29.886  25.841 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7       -0.000   0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9       -0.000  -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.002   0.001
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.883  -0.891
   18       -0.000   0.000   0.000  -0.000  -0.000
   19        0.000  -0.000   0.000  -0.000  -0.000
   20        0.000  -0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.018   0.885   0.893
   22       -0.000  -0.000   0.001   0.010   0.011
   23        0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28        0.000   0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32        0.000   0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000   0.000   0.000   0.000
   34        0.000   0.004   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000   0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.004
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000   0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000   0.000

    CHARGE:  cpu time      0.0755: real time      0.0755
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.4533: real time     54.4841
    FORNL :  cpu time      0.6520: real time      0.6525
    STRESS:  cpu time      1.9512: real time      1.9525
    FORCOR:  cpu time      0.2721: real time      0.2721
    FORHAR:  cpu time      0.0240: real time      0.0245
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.97393-18365.17476-18355.73467    -4.95708     2.48274    -3.92135
  Hartree  3586.04840  3584.16505  3585.41770    -2.35854     1.00858     6.92349
  E(xc)   -2770.20549 -2770.22428 -2770.20445    -0.01078     0.00657    -0.11732
  Local   -1464.63679 -1451.96020 -1463.23806     7.32948    -3.42426    -4.88005
  n-local   724.66313   725.08992   724.66189     0.15967    -0.13874     1.38309
  augment  -572.50617  -572.90082  -572.51988     0.02185    -0.03832     1.54505
  Kinetic 15511.35523 15510.48649 15511.38101    -0.21862     0.07948    -1.18892
  Fock     -982.54591  -981.66593  -982.52980     0.06996    -0.03538    -1.92992
  -------------------------------------------------------------------------------------
  Total      37.37056    37.98756    37.40585     0.03595    -0.05934    -2.18594
  in kB      48.44800    49.24790    48.49376     0.04661    -0.07693    -2.83390
  external pressure =       48.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.147E+01 -.142E+02 -.125E+02   -.189E+01 0.140E+02 0.124E+02   0.337E+00 0.123E+00 0.693E-01   -.673E-05 0.135E-03 -.990E-05
   0.114E+02 0.267E+00 -.113E+02   -.113E+02 0.227E+00 0.113E+02   -.397E-01 -.402E+00 0.292E-01   0.524E-04 0.158E-04 0.886E-04
   0.130E+02 -.141E+02 -.299E+01   -.129E+02 0.139E+02 0.339E+01   -.793E-01 0.101E+00 -.296E+00   0.767E-04 0.855E-04 -.484E-04
   -.497E+01 -.683E+01 -.516E+01   0.500E+01 0.665E+01 0.514E+01   -.272E-01 0.141E+00 0.489E-02   0.113E-04 0.308E-04 0.429E-04
   -.370E+02 -.375E+02 -.456E+02   0.363E+02 0.374E+02 0.453E+02   0.549E+00 0.453E-01 0.255E+00   -.102E-03 0.115E-03 0.599E-04
   0.409E+02 0.399E+02 -.422E+02   -.406E+02 -.389E+02 0.420E+02   -.209E+00 -.747E+00 0.157E+00   -.884E-04 -.119E-03 -.219E-04
   0.490E+01 0.321E+01 -.459E+01   -.487E+01 -.338E+01 0.455E+01   -.177E-01 0.135E+00 0.188E-01   0.138E-03 -.187E-04 0.450E-04
   -.414E+02 -.472E+02 -.406E+02   0.407E+02 0.463E+02 0.399E+02   0.599E+00 0.735E+00 0.569E+00   -.832E-04 0.203E-03 0.100E-03
   0.117E+03 -.111E+03 -.118E+03   -.116E+03 0.110E+03 0.117E+03   -.107E+01 0.810E+00 0.108E+01   -.169E-03 -.403E-05 0.255E-04
   0.424E+02 0.400E+02 -.416E+02   -.421E+02 -.390E+02 0.412E+02   -.169E+00 -.740E+00 0.243E+00   0.225E-03 -.973E-04 -.102E-03
   0.405E+02 -.473E+02 0.415E+02   -.398E+02 0.464E+02 -.407E+02   -.574E+00 0.724E+00 -.601E+00   -.134E-03 0.167E-03 0.359E-05
   0.453E+02 -.373E+02 0.378E+02   -.450E+02 0.372E+02 -.370E+02   -.234E+00 0.521E-01 -.575E+00   0.894E-04 -.562E-04 -.410E-04
   0.541E+01 -.681E+01 0.544E+01   -.539E+01 0.661E+01 -.545E+01   -.739E-02 0.151E+00 0.765E-02   0.441E-04 0.953E-04 0.419E-04
   -.188E+02 0.193E+01 -.192E+02   0.191E+02 -.220E+01 0.195E+02   -.223E+00 0.210E+00 -.227E+00   0.123E-03 -.108E-03 0.147E-03
   0.894E+00 0.169E+02 -.181E+02   -.484E+00 -.173E+02 0.184E+02   -.321E+00 0.312E+00 -.281E+00   -.146E-03 -.577E-04 -.106E-03
   -.451E+02 -.379E+02 -.375E+02   0.448E+02 0.378E+02 0.368E+02   0.232E+00 0.585E-01 0.543E+00   0.204E-03 0.202E-03 0.414E-04
   -.115E+03 0.116E+03 -.115E+03   0.115E+03 -.116E+03 0.115E+03   0.237E+00 -.298E+00 0.206E+00   -.987E-03 -.864E-03 0.105E-03
   0.379E+02 0.409E+02 -.382E+02   -.377E+02 -.413E+02 0.380E+02   -.150E+00 0.343E+00 0.161E+00   0.441E-05 0.377E-04 -.257E-05
   -.131E+02 -.149E+02 0.844E+00   0.129E+02 0.148E+02 -.126E+01   0.878E-01 0.135E+00 0.340E+00   0.124E-03 0.996E-04 -.407E-04
   -.119E+03 -.114E+03 0.118E+03   0.117E+03 0.113E+03 -.117E+03   0.112E+01 0.894E+00 -.110E+01   0.999E-04 0.349E-03 -.278E-03
   0.115E+03 0.116E+03 0.115E+03   -.116E+03 -.116E+03 -.115E+03   -.205E+00 -.322E+00 -.198E+00   -.906E-03 -.328E-03 0.703E-04
   0.175E+02 0.162E+02 -.145E+01   -.178E+02 -.166E+02 0.996E+00   0.290E+00 0.320E+00 0.345E+00   0.116E-03 0.196E-04 -.247E-04
   -.839E+00 -.142E+02 0.135E+02   0.126E+01 0.140E+02 -.134E+02   -.342E+00 0.107E+00 -.919E-01   -.304E-04 0.825E-04 -.486E-04
   0.377E+02 -.373E+02 0.452E+02   -.370E+02 0.372E+02 -.449E+02   -.560E+00 0.406E-01 -.233E+00   -.149E-03 -.282E-05 -.349E-04
   0.180E+02 0.156E+01 0.178E+02   -.183E+02 -.185E+01 -.181E+02   0.257E+00 0.216E+00 0.248E+00   0.994E-04 -.383E-04 0.100E-03
   -.179E+02 0.177E+02 0.127E+01   0.182E+02 -.181E+02 -.804E+00   -.268E+00 0.281E+00 -.351E+00   0.192E-04 -.119E-03 -.582E-04
   -.430E+02 0.396E+02 0.424E+02   0.428E+02 -.386E+02 -.420E+02   0.174E+00 -.730E+00 -.262E+00   0.259E-03 -.188E-03 -.173E-03
   -.369E+02 0.408E+02 0.371E+02   0.367E+02 -.413E+02 -.369E+02   0.125E+00 0.349E+00 -.129E+00   -.662E-04 -.301E-04 0.329E-04
   -.122E+02 0.197E+01 0.127E+02   0.122E+02 -.146E+01 -.126E+02   0.611E-01 -.436E+00 -.650E-01   0.145E-03 0.783E-04 -.480E-05
   -.414E+02 0.401E+02 0.431E+02   0.411E+02 -.391E+02 -.429E+02   0.237E+00 -.748E+00 -.154E+00   -.571E-04 -.160E-03 -.590E-04
   -.104E+01 0.164E+02 0.176E+02   0.612E+00 -.167E+02 -.179E+02   0.328E+00 0.315E+00 0.299E+00   -.109E-03 -.377E-04 -.169E-04
   -.439E+01 0.286E+01 0.533E+01   0.440E+01 -.304E+01 -.530E+01   0.137E-02 0.135E+00 -.267E-01   0.768E-04 -.276E-04 0.600E-04
   -.656E+00 -.302E+01 0.955E-01   0.747E+00 0.323E+01 -.733E-01   -.880E-01 -.211E+00 -.131E-01   0.226E-03 -.149E-04 -.442E-04
   -.399E+02 0.390E+02 0.500E+01   0.406E+02 -.395E+02 -.493E+01   -.687E+00 0.482E+00 -.763E-01   -.814E-04 -.212E-03 -.110E-04
   -.276E+02 -.142E+02 0.270E+02   0.276E+02 0.154E+02 -.270E+02   0.198E-02 -.108E+01 0.277E-01   0.764E-04 -.276E-04 -.119E-03
   0.407E+02 0.396E+02 -.460E+01   -.416E+02 -.402E+02 0.453E+01   0.706E+00 0.532E+00 0.433E-01   0.741E-04 0.361E-04 -.439E-04
   0.657E+00 0.209E+01 -.301E+00   -.732E+00 -.230E+01 0.350E+00   0.606E-01 0.159E+00 -.405E-01   0.902E-04 0.662E-04 -.283E-04
   -.276E+02 -.275E+02 0.106E+02   0.276E+02 0.276E+02 -.115E+02   0.763E-02 -.122E+00 0.725E+00   0.328E-04 0.135E-03 0.152E-04
   0.393E+02 -.804E+01 0.397E+02   -.401E+02 0.826E+01 -.405E+02   0.645E+00 -.196E+00 0.640E+00   -.666E-04 -.117E-03 0.499E-04
   0.585E+01 0.633E+01 0.730E+01   -.630E+01 -.614E+01 -.730E+01   0.384E+00 -.174E+00 0.937E-02   0.138E-03 -.499E-05 -.105E-05
   -.669E+01 -.200E+01 0.698E+01   0.657E+01 0.237E+01 -.693E+01   0.109E+00 -.341E+00 -.409E-01   -.248E-04 0.540E-04 -.831E-05
   0.154E+00 -.585E+01 -.316E+00   -.150E+00 0.641E+01 0.371E+00   -.167E-01 -.511E+00 -.485E-01   0.137E-03 -.410E-04 0.680E-04
   -.719E+01 0.675E+01 -.604E+01   0.712E+01 -.656E+01 0.653E+01   0.648E-01 -.190E+00 -.416E+00   -.451E-04 -.530E-04 0.105E-05
   -.399E+02 -.822E+01 -.396E+02   0.407E+02 0.847E+01 0.403E+02   -.710E+00 -.224E+00 -.680E+00   -.350E-04 0.340E-04 0.129E-03
   0.421E+00 0.485E+01 0.600E+00   -.464E+00 -.611E+01 -.607E+00   0.179E-01 0.107E+01 -.102E-01   -.871E-04 0.103E-03 0.658E-04
   0.271E+02 -.269E+02 -.113E+02   -.271E+02 0.270E+02 0.123E+02   -.499E-01 -.104E+00 -.782E+00   -.753E-05 -.880E-05 0.345E-04
   -.497E+01 0.392E+02 0.405E+02   0.493E+01 -.398E+02 -.413E+02   0.476E-01 0.488E+00 0.720E+00   -.803E-04 -.884E-04 -.184E-04
   0.827E+01 0.727E+01 0.711E+01   -.835E+01 -.804E+01 -.705E+01   0.694E-01 0.657E+00 -.354E-01   -.234E-04 0.973E-04 0.291E-05
   -.221E+01 -.811E+01 0.784E+01   0.275E+01 0.825E+01 -.786E+01   -.469E+00 -.125E+00 0.191E-01   0.701E-04 0.912E-05 -.135E-05
   -.224E+00 -.288E+01 0.505E+00   0.290E+00 0.308E+01 -.578E+00   -.765E-01 -.208E+00 0.613E-01   -.850E-04 -.208E-04 -.491E-04
   0.753E+01 0.647E+01 0.582E+01   -.756E+01 -.631E+01 -.630E+01   0.425E-01 -.132E+00 0.404E+00   0.740E-05 -.250E-04 0.362E-04
   0.944E+00 -.486E+00 -.204E+00   -.102E+01 0.546E+00 0.240E+00   0.620E-01 -.821E-01 -.214E-01   0.693E-04 0.627E-05 0.626E-05
   -.754E+01 -.812E+01 0.240E+01   0.752E+01 0.827E+01 -.291E+01   0.370E-01 -.149E+00 0.439E+00   0.872E-06 0.501E-04 -.535E-05
   0.257E+02 -.140E+02 -.268E+02   -.256E+02 0.151E+02 0.267E+02   -.107E+00 -.101E+01 0.615E-01   0.481E-04 -.758E-04 -.235E-04
   -.636E+01 0.646E+01 -.746E+01   0.690E+01 -.629E+01 0.738E+01   -.455E+00 -.155E+00 0.602E-01   0.111E-03 -.535E-04 0.803E-05
   -.716E+01 0.717E+01 -.787E+01   0.704E+01 -.794E+01 0.781E+01   0.977E-01 0.668E+00 0.651E-01   -.921E-04 0.535E-04 0.615E-05
   -.109E+02 -.270E+02 0.270E+02   0.118E+02 0.272E+02 -.270E+02   -.774E+00 -.103E+00 -.378E-01   -.602E-04 0.758E-04 -.589E-04
   0.529E+00 0.250E+01 0.360E+00   -.607E+00 -.277E+01 -.365E+00   0.722E-01 0.210E+00 0.695E-03   -.912E-04 0.656E-04 -.320E-04
   0.768E+01 -.736E+01 -.176E+01   -.771E+01 0.745E+01 0.230E+01   0.177E-01 -.874E-01 -.466E+00   -.336E-05 0.151E-04 0.132E-04
   0.548E+01 0.393E+02 -.408E+02   -.545E+01 -.399E+02 0.417E+02   -.348E-01 0.532E+00 -.745E+00   -.392E-04 -.728E-04 -.139E-03
   0.765E+01 -.706E+00 -.714E+01   -.770E+01 0.101E+01 0.710E+01   0.375E-01 -.290E+00 0.560E-01   0.569E-04 0.814E-04 -.184E-04
   0.115E+01 -.809E+01 -.764E+01   -.159E+01 0.825E+01 0.761E+01   0.384E+00 -.139E+00 0.391E-01   0.467E-04 0.436E-04 0.227E-04
   0.109E+02 -.269E+02 -.278E+02   -.118E+02 0.269E+02 0.278E+02   0.746E+00 -.571E-01 0.482E-01   -.658E-04 0.518E-04 0.214E-04
   0.149E+01 0.955E+00 -.179E+01   0.949E-01 -.268E+01 0.251E+00   -.139E+01 0.150E+01 0.136E+01   0.392E-04 0.386E-04 -.127E-04
   -.212E+01 -.221E+01 -.178E+02   0.199E+01 0.228E+01 0.180E+02   0.110E+00 -.666E-01 -.144E+00   0.144E-03 -.830E-06 0.270E-04
   0.455E+00 -.183E+02 -.595E+00   -.520E+00 0.187E+02 0.645E+00   0.613E-01 -.295E+00 -.390E-01   0.940E-04 0.235E-04 0.252E-05
   -.129E+02 -.169E+02 -.131E+02   0.124E+02 0.169E+02 0.126E+02   0.435E+00 0.348E-01 0.419E+00   -.261E-04 0.105E-03 0.760E-04
   0.204E+02 -.194E+02 -.797E+02   -.216E+02 0.206E+02 0.798E+02   0.110E+01 -.100E+01 -.699E-01   -.130E-03 -.591E-04 0.135E-04
   0.173E+02 0.127E+02 -.178E+02   -.174E+02 -.122E+02 0.178E+02   0.648E-01 -.357E+00 -.583E-02   0.736E-04 -.286E-04 -.329E-04
   -.173E+01 0.251E+01 0.980E+00   0.187E+01 -.272E+01 -.134E+01   -.130E+00 0.155E+00 0.322E+00   0.674E-04 0.994E-05 -.111E-05
   -.446E-01 -.730E+02 0.740E-01   0.331E-01 0.722E+02 -.661E-01   0.185E-01 0.781E+00 -.127E-01   -.151E-03 0.186E-03 0.865E-04
   0.803E+02 -.195E+02 -.198E+02   -.804E+02 0.206E+02 0.210E+02   0.103E+00 -.940E+00 -.990E+00   0.557E-04 -.124E-03 -.656E-04
   -.845E-01 0.167E+02 0.904E+00   0.423E-01 -.166E+02 -.959E+00   0.325E-01 -.355E-01 0.285E-01   0.141E-03 -.926E-04 -.562E-04
   0.123E+02 -.168E+02 0.123E+02   -.118E+02 0.168E+02 -.117E+02   -.420E+00 0.661E-01 -.472E+00   -.357E-04 0.193E-04 0.176E-04
   0.292E+01 -.108E+01 0.170E+02   -.291E+01 0.109E+01 -.171E+02   -.828E-02 -.272E-01 0.102E+00   0.142E-03 -.605E-04 -.474E-04
   -.142E+00 0.466E+01 0.115E+00   0.155E+00 -.541E+01 -.938E-01   -.167E-01 0.627E+00 -.229E-01   0.323E-04 0.180E-05 0.997E-05
   -.146E+02 0.168E+02 -.150E+02   0.140E+02 -.162E+02 0.143E+02   0.573E+00 -.490E+00 0.609E+00   -.146E-03 -.127E-03 -.873E-05
   0.172E+01 0.148E+01 -.185E+02   -.178E+01 -.146E+01 0.186E+02   0.490E-01 -.154E-01 -.119E+00   -.515E-04 0.928E-04 -.126E-04
   -.789E+02 -.196E+02 0.197E+02   0.789E+02 0.206E+02 -.209E+02   -.169E-01 -.920E+00 0.996E+00   0.240E-03 0.489E-04 -.220E-04
   -.323E+00 0.887E+02 0.830E+00   0.344E+00 -.900E+02 -.887E+00   -.569E-02 0.106E+01 0.289E-01   -.689E-04 0.262E-04 0.129E-03
   0.175E+02 0.104E+01 -.178E+01   -.176E+02 -.992E+00 0.190E+01   0.822E-01 -.321E-01 -.118E+00   0.153E-04 0.874E-04 0.254E-05
   -.586E+00 0.178E+01 0.493E+00   -.105E+01 -.359E+01 0.117E+01   0.143E+01 0.157E+01 -.144E+01   0.278E-04 0.492E-04 -.541E-04
   -.185E+02 -.198E+02 0.802E+02   0.196E+02 0.208E+02 -.804E+02   -.953E+00 -.906E+00 0.895E-01   -.164E-03 -.308E-04 -.260E-03
   0.145E+02 0.167E+02 0.154E+02   -.137E+02 -.161E+02 -.148E+02   -.662E+00 -.493E+00 -.547E+00   -.495E-04 0.976E-05 0.151E-04
   0.975E+00 0.252E+01 -.131E+01   -.102E+01 -.281E+01 0.171E+01   0.186E-01 0.226E+00 -.344E+00   0.114E-03 0.479E-04 0.346E-04
   0.173E+00 -.189E+02 -.220E-01   -.176E+00 0.193E+02 0.804E-01   -.606E-02 -.352E+00 -.527E-01   -.465E-04 0.302E-04 -.195E-04
   0.176E+02 -.254E+01 0.224E+01   -.178E+02 0.266E+01 -.212E+01   0.185E+00 -.120E+00 -.102E+00   -.283E-04 -.749E-04 0.711E-05
   0.413E+00 0.261E+01 0.523E+00   -.412E+00 -.264E+01 -.585E+00   -.261E-01 -.641E-02 0.358E-01   0.130E-03 -.287E-05 0.404E-04
   -.185E+02 0.207E+01 0.182E+01   0.188E+02 -.211E+01 -.190E+01   -.191E+00 0.321E-01 0.692E-01   -.268E-04 0.854E-04 0.213E-04
   -.186E+02 0.132E+02 0.183E+02   0.187E+02 -.128E+02 -.184E+02   -.973E-01 -.330E+00 0.113E+00   -.131E-04 -.102E-03 -.235E-04
   -.197E+01 0.170E+01 0.180E+02   0.211E+01 -.170E+01 -.182E+02   -.138E+00 -.146E-01 0.179E+00   -.847E-04 0.764E-04 -.354E-04
   -.172E+02 -.166E+01 -.232E+01   0.173E+02 0.169E+01 0.222E+01   -.971E-01 -.475E-01 0.900E-01   -.216E-04 -.892E-05 0.197E-04
   -.568E-01 0.162E+02 0.602E+00   0.541E-01 -.162E+02 -.663E+00   -.221E-01 -.560E-01 0.524E-01   -.100E-03 -.787E-04 -.222E-04
   -.185E+01 0.228E+01 0.164E+01   0.230E+01 -.250E+01 -.174E+01   -.402E+00 0.159E+00 0.905E-01   0.525E-04 0.698E-04 0.292E-04
   0.452E+00 0.210E+01 -.956E+00   -.743E+00 -.236E+01 0.104E+01   0.243E+00 0.215E+00 -.737E-01   -.274E-04 -.484E-05 -.343E-04
 -----------------------------------------------------------------------------------------------
   -.326E+00 -.398E+01 0.838E-01   -.132E-12 -.345E-12 0.641E-12   0.199E+00 0.133E+01 0.123E-01   -.632E-03 -.165E-03 -.403E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37411      0.01055     -0.03306         0.016853      0.014947      0.008181
      8.07727      2.71945     -0.03338         0.001720     -0.022420      0.002867
      8.07750      0.01220      2.66891        -0.006011      0.018898      0.011394
      0.01563      0.02813     10.72539        -0.008359      0.004829     -0.017147
      2.69118      2.71871     -0.00015        -0.012701     -0.046994     -0.001195
      5.37780      5.40556     -0.00185         0.029872     -0.002789     -0.013083
      8.05832      8.07053     10.72321         0.003576      0.003327     -0.022324
      2.68606      0.04783      2.66680        -0.013637      0.037641     -0.004571
      5.47574      2.63733      2.56571         0.029713     -0.024839      0.006293
      8.05247      5.40505      2.66843        -0.001414      0.000894     -0.004208
      5.37896      0.05055      5.35814         0.004669      0.027767      0.021136
      8.04526      2.72038      5.35350         0.012985     -0.044226     -0.005256
      8.05229      0.03004      8.02925         0.009453     -0.005920      0.004982
      0.00585      5.39435     -0.00999        -0.021914      0.012251     -0.016434
      2.70006      8.08263     -0.00893        -0.010124      0.030492     -0.030479
      0.01564      2.71714      2.67320        -0.004422     -0.030151     -0.013095
      2.63171      5.48099      2.62379         0.013257     -0.001088     -0.017592
      5.37873      8.08953      2.67308         0.010784      0.009329     -0.020828
     -0.01183      0.01267      5.35272        -0.001476      0.012227      0.021276
      2.58777      2.63823      5.45946        -0.011046     -0.022373      0.012438
      5.43032      5.48218      5.41778         0.000524     -0.008987     -0.000277
      8.06005      8.08602      5.35054         0.032452      0.027658     -0.001147
      2.69364      0.01251      8.05975        -0.023043      0.002132     -0.015738
      5.37418      2.71900      8.02969        -0.005703     -0.031523      0.000325
      8.05949      5.39691      8.04504         0.029886      0.000350      0.019105
      0.00308      8.08473      2.68330         0.003010      0.006892      0.006155
      0.00769      5.40639      5.36470         0.017285      0.016719      0.021587
      2.68740      8.09055      5.36359        -0.034549      0.006565      0.026376
     -0.01220      2.72262      8.05786         0.003216     -0.049657     -0.012820
      2.68497      5.40562      8.04067        -0.023889      0.012955     -0.009762
      5.36684      8.08420      8.04569        -0.003509      0.035313      0.014198
      0.00858      8.07193      8.04236         0.004031     -0.000376     -0.010389
      9.39471      4.04861      4.01230        -0.003403     -0.015110      0.008354
      1.28393      6.79751      4.05856        -0.010657      0.009968     -0.004356
      1.30998      4.03777      6.73753        -0.011365      0.006997      0.036876
      6.78478      6.79672      3.98234        -0.023353     -0.001780     -0.028409
      9.39800      9.41793      4.01170         0.001208     -0.016544      0.005588
      1.33046      1.33803      4.04091        -0.014709      0.010174     -0.014130
      6.76613      4.03230      6.74798        -0.006979     -0.002578     -0.019820
      9.41288      6.73473      6.70003        -0.002863     -0.007338      0.003105
      1.34647      9.40731      6.70320         0.004723      0.002111     -0.007387
      9.40078      4.05669      9.37714        -0.010224     -0.009587      0.005547
      1.35474      6.73360      9.36556        -0.004282     -0.019046      0.014312
      1.30111      4.03019      1.28805         0.002222     -0.007524     -0.013960
      4.03135      9.53183      4.01858        -0.012009     -0.024478     -0.019184
      6.73515      1.34051      3.97667         0.011848     -0.014194      0.021741
      3.98956      6.79778      6.77084         0.012656     -0.002924     -0.014848
      6.70888      9.45987      6.68708         0.002569     -0.011599      0.016712
      9.36926      1.37555      6.69195         0.002199      0.001441     -0.012871
      4.03297      4.04734      9.38755        -0.014888     -0.018152      0.000424
      6.71385      6.72979      9.40401         0.009347      0.012044     -0.008699
      9.39936      9.42530      9.37666        -0.001548     -0.021287      0.016335
      1.35272      1.37270      9.40640         0.016113     -0.010074      0.002025
      6.75336      4.03555      1.29129         0.022806      0.016048     -0.013928
      9.37719      6.72862      1.34016         0.020551      0.010188     -0.009704
      1.35920      9.45514      1.34000        -0.005889      0.009199      0.011278
      4.00193      1.33944      6.71292         0.025166     -0.004972      0.031946
      4.03211      9.41521      9.38299         0.011679     -0.009615     -0.003527
      6.71489      1.37287      9.34616        -0.011004     -0.001203      0.005726
      4.07111      6.79557      1.27316        -0.004996      0.008648     -0.005149
      6.72116      9.40880      1.32683        -0.010494     -0.018440      0.010950
      9.42323      1.37160      1.33025         0.008554     -0.000011      0.014125
      4.06121      1.33663      1.30585        -0.005907      0.013456      0.008312
      6.75037      1.34698      1.28865        -0.019258     -0.001739      0.015587
      9.39679      4.04810      1.33287         0.008626      0.010665      0.013081
      9.39740      1.36637      4.01217         0.011116      0.015432      0.007371
      1.37296      1.38418      1.35454         0.003493      0.006986      0.003128
      4.08300      4.01714      1.45271         0.004022     -0.012710     -0.016535
      6.71088      6.71702      1.33733         0.024920      0.035563     -0.001513
      9.40371      9.41747      1.32790        -0.005886     -0.019223      0.001963
      4.03075      1.65693      4.01181         0.014425      0.016657     -0.004037
      6.59578      4.01679      3.96081         0.010078      0.008764      0.016368
      9.39726      6.72295      4.02137         0.005201      0.002410     -0.021089
      6.68578      1.38726      6.66426         0.025832      0.016544      0.024961
      9.39735      4.05463      6.68986         0.002027     -0.012552      0.009955
      9.40058      1.37293      9.37693        -0.001425     -0.019436     -0.000230
      1.30762      6.79154      1.29439        -0.020777     -0.003410      0.001933
      4.03395      9.43239      1.33487        -0.001734      0.011277      0.016733
      1.45932      4.01382      4.07186        -0.003692      0.016983     -0.022720
      4.03212      6.78525      4.02346         0.018248      0.001329     -0.021134
      6.71356      9.43281      4.01648        -0.012061      0.022509     -0.016287
      1.31590      1.34915      6.72906        -0.007869     -0.011691      0.006166
      3.98172      4.01405      6.59338         0.001940      0.028114     -0.010190
      6.75435      6.79529      6.74593        -0.005894     -0.012082     -0.013086
      9.39865      9.42122      6.69531        -0.013247     -0.015023      0.001562
      4.03366      1.36499      9.37761        -0.002908      0.024244      0.000067
      6.71032      4.04992      9.38092        -0.002422      0.003082      0.002593
      9.40301      6.74125      9.38815        -0.024393     -0.024102     -0.017184
      1.35129      9.43402      4.01257         0.005022      0.007099     -0.004625
      1.34557      6.71597      6.70103         0.002462      0.028503      0.014615
      4.03909      9.43469      6.69726        -0.013380      0.000667     -0.003235
      1.35390      4.05077      9.38276         0.000206     -0.000085      0.012591
      4.03431      6.72030      9.38690        -0.016699      0.014086      0.001172
      6.71825      9.41778      9.37618        -0.008461     -0.014166      0.003682
      1.35082      9.41690      9.38572        -0.016074      0.001638      0.000988
 -----------------------------------------------------------------------------------
    total drift:                               -0.035059     -0.599568      0.105351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25851573 eV

  energy  without entropy=    -1021.25851573  energy(sigma->0) =    -1021.25851573

 d Force = 0.3417318E-02[-0.211E-03, 0.705E-02]  d Energy = 0.3486150E-02-0.688E-04
 d Force = 0.1409859E+01[ 0.135E+01, 0.147E+01]  d Ewald  = 0.1409862E+01-0.267E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9688: real time      3.9703


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.003486  1 .order   -0.003417   -0.007046    0.000211
  (g-gl).g = 0.625E-02      g.g   = 0.636E-02  gl.gl    = 0.819E-02
 g(Force)  = 0.636E-02   g(Stress)= 0.000E+00 ortho     =-0.843E-05
 gamma     =   0.76335
 trial     =   1.10871
 opt step  =   1.07818  (harmonic =   1.07649) maximal distance =0.00711372
 next E    = -1021.258519   (d E  =  -0.00349)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0269: real time      0.0553
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64501.12 KBytes
  max/ min on nodes  :       4798.31       3677.19

    ORTHCH:  cpu time      0.2121: real time      0.2121
     LOOP+:  cpu time    560.0771: real time    560.6598


--------------------------------------- Ionic step       47  -------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2739: real time      0.2739
    SETDIJ:  cpu time      3.6889: real time      3.6908
     EDDAV:  cpu time     25.9215: real time     25.9407
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.9645: real time     29.9856

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.5294853E-04  (-0.3507098E-03)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2526227 magnetization       0.0004657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.44547256
  -Hartree energ DENC   =    -10755.66645872
  -exchange      EXHF   =      2069.63993174
  -V(xc)+E(xc)   XCENC  =      1528.30739215
  PAW double counting   =     61011.62515637   -60403.74020118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09176761
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25846180 eV

  energy without entropy =    -1021.25846180  energy(sigma->0) =    -1021.25846180
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2802: real time      0.2962
    SETDIJ:  cpu time      3.7031: real time      3.7050
     EDDAV:  cpu time     27.2969: real time     27.3155
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3588: real time     31.3953

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.5478475E-04  (-0.2374013E-04)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2526117 magnetization       0.0004668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.44547256
  -Hartree energ DENC   =    -10755.66450408
  -exchange      EXHF   =      2069.64003045
  -V(xc)+E(xc)   XCENC  =      1528.30740580
  PAW double counting   =     61011.62532116   -60403.74033133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09392402
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25851658 eV

  energy without entropy =    -1021.25851658  energy(sigma->0) =    -1021.25851658
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2958
    SETDIJ:  cpu time      3.7155: real time      3.7175
     EDDAV:  cpu time     27.3909: real time     27.4120
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4660: real time     31.5057

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.4178304E-05  (-0.2347641E-05)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2526260 magnetization       0.0004625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.44547256
  -Hartree energ DENC   =    -10755.66387023
  -exchange      EXHF   =      2069.63984715
  -V(xc)+E(xc)   XCENC  =      1528.30737461
  PAW double counting   =     61011.62389901   -60403.73890852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09434822
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25852076 eV

  energy without entropy =    -1021.25852076  energy(sigma->0) =    -1021.25852076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2944
    SETDIJ:  cpu time      3.7282: real time      3.7302
     EDDAV:  cpu time     25.2692: real time     25.2863
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.2770: real time     29.3121

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.4460326E-06  (-0.5221794E-06)
 number of electron     762.0000055 magnetization       0.0000000
 augmentation part      -16.2526260 magnetization       0.0004625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55075.44547256
  -Hartree energ DENC   =    -10755.66357020
  -exchange      EXHF   =      2069.63961725
  -V(xc)+E(xc)   XCENC  =      1528.30731965
  PAW double counting   =     61011.62142806   -60403.73635777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.09444364
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25852121 eV

  energy without entropy =    -1021.25852121  energy(sigma->0) =    -1021.25852121
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6706       2 -73.6540       3 -73.6717       4 -73.6762       5 -73.7450
       6 -73.6410       7 -73.6715       8 -73.7089       9 -73.5179      10 -73.6498
      11 -73.6948      12 -73.7442      13 -73.6795      14 -73.6185      15 -73.5922
      16 -73.7422      17 -69.8367      18 -73.6585      19 -73.6714      20 -73.5244
      21 -69.8331      22 -73.5899      23 -73.6755      24 -73.7379      25 -73.6190
      26 -73.6003      27 -73.6387      28 -73.6502      29 -73.6590      30 -73.6474
      31 -73.5964      32 -73.6565      33 -61.2978      34 -61.1410      35 -61.3033
      36 -61.1447      37 -61.3707      38 -61.3213      39 -61.1819      40 -61.2193
      41 -61.2640      42 -61.3772      43 -61.2217      44 -61.1802      45 -61.3062
      46 -61.3189      47 -61.1485      48 -61.2083      49 -61.2467      50 -61.2944
      51 -61.2249      52 -61.2090      53 -61.2468      54 -61.3053      55 -61.2302
      56 -61.2144      57 -61.3177      58 -61.3753      59 -61.2512      60 -61.1422
      61 -61.2707      62 -61.2479      63 -61.3255      64 -61.4695      65 -61.2129
      66 -61.2485      67 -61.3273      68 -61.1570      69 -61.2405      70 -61.3016
      71 -61.2505      72 -61.1515      73 -61.1749      74 -61.3277      75 -61.2150
      76 -61.3127      77 -61.2936      78 -61.2120      79 -61.1540      80 -61.0338
      81 -61.2110      82 -61.4722      83 -61.1558      84 -61.2983      85 -61.2917
      86 -61.2514      87 -61.2106      88 -61.2808      89 -61.2125      90 -61.2252
      91 -61.2059      92 -61.2243      93 -61.1794      94 -61.2961      95 -61.2891



 E-fermi :   7.9411     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9411045099

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5287      1.00000
      2     -30.3893      1.00000
      3     -30.3873      1.00000
      4     -30.3807      1.00000
      5     -30.3735      1.00000
      6     -30.3710      1.00000
      7     -30.3397      1.00000
      8     -30.3211      1.00000
      9     -30.3121      1.00000
     10     -30.3098      1.00000
     11     -30.3062      1.00000
     12     -30.3015      1.00000
     13     -30.2977      1.00000
     14     -30.2842      1.00000
     15     -30.2812      1.00000
     16     -30.2753      1.00000
     17     -30.2720      1.00000
     18     -30.2645      1.00000
     19     -30.2619      1.00000
     20     -30.2585      1.00000
     21     -30.2531      1.00000
     22     -30.2231      1.00000
     23     -30.2169      1.00000
     24     -30.2106      1.00000
     25     -30.2048      1.00000
     26     -30.1917      1.00000
     27     -30.1876      1.00000
     28     -30.1837      1.00000
     29     -30.1789      1.00000
     30     -30.1653      1.00000
     31     -28.3585      1.00000
     32     -27.9305      1.00000
     33     -16.1016      1.00000
     34     -16.0423      1.00000
     35     -16.0374      1.00000
     36     -15.7717      1.00000
     37     -15.6940      1.00000
     38     -15.6854      1.00000
     39     -15.6749      1.00000
     40     -15.3969      1.00000
     41     -15.3106      1.00000
     42     -15.2959      1.00000
     43     -15.2806      1.00000
     44     -15.2723      1.00000
     45     -15.2534      1.00000
     46     -15.2470      1.00000
     47     -15.2378      1.00000
     48     -15.2135      1.00000
     49     -15.1776      1.00000
     50     -15.1750      1.00000
     51     -15.1675      1.00000
     52     -15.1646      1.00000
     53     -15.1561      1.00000
     54     -15.1453      1.00000
     55     -15.1401      1.00000
     56     -15.1377      1.00000
     57     -15.1370      1.00000
     58     -15.1315      1.00000
     59     -15.1172      1.00000
     60     -15.1058      1.00000
     61     -15.1023      1.00000
     62     -15.0948      1.00000
     63     -15.0745      1.00000
     64     -15.0194      1.00000
     65     -15.0124      1.00000
     66     -14.9266      1.00000
     67     -14.8997      1.00000
     68     -14.8778      1.00000
     69     -14.5879      1.00000
     70     -14.4427      1.00000
     71     -14.4411      1.00000
     72     -14.4317      1.00000
     73     -14.3761      1.00000
     74     -14.3473      1.00000
     75     -14.3436      1.00000
     76     -14.3198      1.00000
     77     -14.2698      1.00000
     78     -14.2667      1.00000
     79     -14.2608      1.00000
     80     -14.2298      1.00000
     81     -13.8387      1.00000
     82     -13.2831      1.00000
     83     -13.1834      1.00000
     84     -13.1720      1.00000
     85     -13.1573      1.00000
     86     -13.1553      1.00000
     87     -13.1189      1.00000
     88     -13.1146      1.00000
     89     -12.9939      1.00000
     90     -12.7768      1.00000
     91     -12.7734      1.00000
     92     -12.7646      1.00000
     93     -12.7399      1.00000
     94     -12.7371      1.00000
     95     -12.3347      1.00000
     96     -12.0686      1.00000
     97     -12.0597      1.00000
     98     -12.0398      1.00000
     99     -12.0374      1.00000
    100     -12.0354      1.00000
    101     -12.0334      1.00000
    102     -12.0027      1.00000
    103     -11.9782      1.00000
    104     -11.9668      1.00000
    105     -11.9494      1.00000
    106     -11.8968      1.00000
    107     -11.8782      1.00000
    108     -11.7102      1.00000
    109     -11.7003      1.00000
    110     -11.6973      1.00000
    111     -11.6901      1.00000
    112     -11.6782      1.00000
    113     -11.6706      1.00000
    114     -11.6612      1.00000
    115     -11.6605      1.00000
    116     -11.6597      1.00000
    117     -11.6465      1.00000
    118     -11.6379      1.00000
    119     -11.6240      1.00000
    120     -11.6189      1.00000
    121     -11.6124      1.00000
    122     -11.6104      1.00000
    123     -11.6064      1.00000
    124     -11.6038      1.00000
    125     -11.6017      1.00000
    126     -11.5937      1.00000
    127     -11.5920      1.00000
    128     -11.5904      1.00000
    129     -11.5890      1.00000
    130     -11.5877      1.00000
    131     -11.5802      1.00000
    132     -11.5666      1.00000
    133     -11.5625      1.00000
    134     -11.3978      1.00000
    135     -11.3836      1.00000
    136     -11.3477      1.00000
    137     -11.3245      1.00000
    138     -11.0426      1.00000
    139     -10.9980      1.00000
    140     -10.9334      1.00000
    141     -10.9297      1.00000
    142     -10.6896      1.00000
    143     -10.3809      1.00000
    144     -10.0785      1.00000
    145     -10.0731      1.00000
    146     -10.0558      1.00000
    147     -10.0290      1.00000
    148     -10.0161      1.00000
    149      -9.9828      1.00000
    150      -9.9587      1.00000
    151      -9.9336      1.00000
    152      -9.9326      1.00000
    153      -9.9114      1.00000
    154      -9.8479      1.00000
    155      -9.6505      1.00000
    156      -9.6041      1.00000
    157      -9.5719      1.00000
    158      -9.5673      1.00000
    159      -9.5587      1.00000
    160      -9.5194      1.00000
    161      -9.5091      1.00000
    162      -9.4992      1.00000
    163      -9.4961      1.00000
    164      -9.4402      1.00000
    165      -9.4302      1.00000
    166      -9.4279      1.00000
    167      -9.4216      1.00000
    168      -9.3702      1.00000
    169      -9.3678      1.00000
    170      -9.3516      1.00000
    171      -9.2935      1.00000
    172      -9.2879      1.00000
    173      -9.2759      1.00000
    174      -9.2503      1.00000
    175      -9.2409      1.00000
    176      -9.2297      1.00000
    177      -9.2120      1.00000
    178      -9.1651      1.00000
    179      -9.0251      1.00000
    180      -9.0203      1.00000
    181      -9.0113      1.00000
    182      -8.8745      1.00000
    183      -8.8708      1.00000
    184      -8.7892      1.00000
    185      -8.6086      1.00000
    186      -8.4308      1.00000
    187      -8.4116      1.00000
    188      -8.4098      1.00000
    189      -7.7811      1.00000
    190      -7.6762      1.00000
    191      -7.6686      1.00000
    192       0.2631      1.00000
    193       0.2636      1.00000
    194       0.2699      1.00000
    195       0.2701      1.00000
    196       0.2762      1.00000
    197       0.2863      1.00000
    198       1.1736      1.00000
    199       1.1931      1.00000
    200       1.1954      1.00000
    201       1.2028      1.00000
    202       1.2155      1.00000
    203       1.2501      1.00000
    204       1.2523      1.00000
    205       1.2557      1.00000
    206       1.2617      1.00000
    207       1.2631      1.00000
    208       1.2895      1.00000
    209       1.3247      1.00000
    210       1.3260      1.00000
    211       1.3337      1.00000
    212       1.3437      1.00000
    213       1.3455      1.00000
    214       1.3525      1.00000
    215       1.3600      1.00000
    216       1.3753      1.00000
    217       1.3780      1.00000
    218       1.3909      1.00000
    219       1.4077      1.00000
    220       1.4259      1.00000
    221       1.4618      1.00000
    222       1.4639      1.00000
    223       1.4701      1.00000
    224       1.5898      1.00000
    225       1.5966      1.00000
    226       1.6001      1.00000
    227       1.6298      1.00000
    228       1.6314      1.00000
    229       1.6367      1.00000
    230       1.6419      1.00000
    231       1.6478      1.00000
    232       1.6746      1.00000
    233       1.6782      1.00000
    234       1.6824      1.00000
    235       1.6852      1.00000
    236       1.6938      1.00000
    237       1.6954      1.00000
    238       1.7212      1.00000
    239       1.7220      1.00000
    240       1.7262      1.00000
    241       1.7283      1.00000
    242       1.7443      1.00000
    243       1.7467      1.00000
    244       1.7926      1.00000
    245       1.8178      1.00000
    246       1.8205      1.00000
    247       1.8611      1.00000
    248       1.8711      1.00000
    249       1.9006      1.00000
    250       1.9146      1.00000
    251       1.9812      1.00000
    252       1.9848      1.00000
    253       2.0105      1.00000
    254       2.0173      1.00000
    255       2.0274      1.00000
    256       2.0392      1.00000
    257       2.0968      1.00000
    258       2.1042      1.00000
    259       2.1315      1.00000
    260       2.1508      1.00000
    261       2.1849      1.00000
    262       2.1909      1.00000
    263       2.2408      1.00000
    264       2.2506      1.00000
    265       2.2536      1.00000
    266       2.4912      1.00000
    267       2.4997      1.00000
    268       2.5056      1.00000
    269       2.5130      1.00000
    270       2.5165      1.00000
    271       2.5199      1.00000
    272       2.5416      1.00000
    273       2.5506      1.00000
    274       2.5659      1.00000
    275       2.6693      1.00000
    276       2.6878      1.00000
    277       2.6959      1.00000
    278       2.8882      1.00000
    279       2.9630      1.00000
    280       2.9748      1.00000
    281       2.9776      1.00000
    282       3.0044      1.00000
    283       3.0213      1.00000
    284       3.0345      1.00000
    285       3.0455      1.00000
    286       3.0753      1.00000
    287       3.0874      1.00000
    288       3.1173      1.00000
    289       3.1329      1.00000
    290       3.1337      1.00000
    291       3.1629      1.00000
    292       3.1863      1.00000
    293       3.1968      1.00000
    294       3.2023      1.00000
    295       3.2201      1.00000
    296       3.2365      1.00000
    297       3.2416      1.00000
    298       3.2739      1.00000
    299       3.2786      1.00000
    300       3.2822      1.00000
    301       3.2984      1.00000
    302       3.3088      1.00000
    303       3.3124      1.00000
    304       3.3240      1.00000
    305       3.3283      1.00000
    306       3.3328      1.00000
    307       3.3401      1.00000
    308       3.3636      1.00000
    309       3.3646      1.00000
    310       3.3818      1.00000
    311       3.3830      1.00000
    312       3.3925      1.00000
    313       3.4470      1.00000
    314       3.4533      1.00000
    315       3.4624      1.00000
    316       3.4628      1.00000
    317       3.4726      1.00000
    318       3.5211      1.00000
    319       3.5245      1.00000
    320       3.5334      1.00000
    321       3.5531      1.00000
    322       3.5798      1.00000
    323       3.6010      1.00000
    324       3.6119      1.00000
    325       3.6232      1.00000
    326       3.6290      1.00000
    327       3.6707      1.00000
    328       3.7185      1.00000
    329       3.7266      1.00000
    330       3.7401      1.00000
    331       3.7547      1.00000
    332       3.7935      1.00000
    333       3.7954      1.00000
    334       3.8018      1.00000
    335       3.8432      1.00000
    336       3.8479      1.00000
    337       3.8513      1.00000
    338       3.8735      1.00000
    339       3.8774      1.00000
    340       3.8819      1.00000
    341       3.8838      1.00000
    342       3.9044      1.00000
    343       3.9048      1.00000
    344       3.9088      1.00000
    345       3.9105      1.00000
    346       3.9131      1.00000
    347       3.9378      1.00000
    348       3.9464      1.00000
    349       3.9473      1.00000
    350       3.9784      1.00000
    351       4.0011      1.00000
    352       4.0048      1.00000
    353       4.0163      1.00000
    354       4.0960      1.00000
    355       4.1057      1.00000
    356       4.1108      1.00000
    357       4.3192      1.00000
    358       4.3619      1.00000
    359       4.3945      1.00000
    360       4.4062      1.00000
    361       4.4070      1.00000
    362       4.4195      1.00000
    363       4.4420      1.00000
    364       4.4515      1.00000
    365       4.4636      1.00000
    366       4.4667      1.00000
    367       4.4701      1.00000
    368       4.4831      1.00000
    369       4.6441      1.00000
    370       4.6461      1.00000
    371       4.6542      1.00000
    372       4.7083      1.00000
    373       4.7265      1.00000
    374       4.7293      1.00000
    375       4.7304      1.00000
    376       4.7419      1.00000
    377       4.7627      1.00000
    378       4.7749      1.00000
    379       4.7786      1.00000
    380       4.7891      1.00000
    381       7.7019      1.00000
    382       8.4646      0.00000
    383       8.4673      0.00000
    384       8.4820      0.00000
    385       8.4941      0.00000
    386       8.5494      0.00000
    387       8.5647      0.00000
    388       8.5659      0.00000
    389       8.5714      0.00000
    390       8.5724      0.00000
    391       8.5898      0.00000
    392       8.6215      0.00000
    393       8.6282      0.00000
    394       8.6379      0.00000
    395       8.6411      0.00000
    396       8.6418      0.00000
    397       8.6475      0.00000
    398       8.6530      0.00000
    399       8.6535      0.00000
    400       8.6542      0.00000
    401       8.6562      0.00000
    402       8.6597      0.00000
    403       8.6738      0.00000
    404       8.6787      0.00000
    405       8.6805      0.00000
    406       8.6839      0.00000
    407       8.6966      0.00000
    408       8.7018      0.00000
    409       8.7138      0.00000
    410       8.7150      0.00000
    411       8.7383      0.00000
    412       8.7455      0.00000
    413       8.7582      0.00000
    414       8.7626      0.00000
    415       8.7690      0.00000
    416       8.7699      0.00000
    417       8.7716      0.00000
    418       8.7732      0.00000
    419       8.7766      0.00000
    420       8.7774      0.00000
    421       8.7818      0.00000
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    423       8.7850      0.00000
    424       8.7855      0.00000
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    426       8.7899      0.00000
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    429       8.7943      0.00000
    430       8.8025      0.00000
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    432       8.8140      0.00000
    433       8.8203      0.00000
    434       8.8227      0.00000
    435       8.8250      0.00000
    436       8.8316      0.00000
    437       8.8383      0.00000
    438       8.8452      0.00000
    439       8.8555      0.00000
    440       8.8561      0.00000
    441       8.8642      0.00000
    442       8.8657      0.00000
    443       8.8710      0.00000
    444       8.8800      0.00000
    445       8.8806      0.00000
    446       8.8859      0.00000
    447       8.8865      0.00000
    448       8.8875      0.00000
    449       8.8959      0.00000
    450       8.9034      0.00000
    451       8.9037      0.00000
    452       8.9301      0.00000
    453       8.9362      0.00000
    454       8.9500      0.00000
    455       8.9508      0.00000
    456       8.9624      0.00000
    457       8.9629      0.00000
    458       8.9674      0.00000
    459       8.9720      0.00000
    460       8.9725      0.00000
    461       8.9773      0.00000
    462       8.9782      0.00000
    463       8.9831      0.00000
    464       8.9841      0.00000
 Fermi energy:         7.9411045099

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5288      1.00000
      2     -30.3893      1.00000
      3     -30.3873      1.00000
      4     -30.3807      1.00000
      5     -30.3736      1.00000
      6     -30.3710      1.00000
      7     -30.3397      1.00000
      8     -30.3212      1.00000
      9     -30.3123      1.00000
     10     -30.3097      1.00000
     11     -30.3060      1.00000
     12     -30.3015      1.00000
     13     -30.2977      1.00000
     14     -30.2843      1.00000
     15     -30.2811      1.00000
     16     -30.2755      1.00000
     17     -30.2716      1.00000
     18     -30.2641      1.00000
     19     -30.2631      1.00000
     20     -30.2585      1.00000
     21     -30.2530      1.00000
     22     -30.2232      1.00000
     23     -30.2170      1.00000
     24     -30.2106      1.00000
     25     -30.2048      1.00000
     26     -30.1915      1.00000
     27     -30.1874      1.00000
     28     -30.1842      1.00000
     29     -30.1790      1.00000
     30     -30.1650      1.00000
     31     -28.3588      1.00000
     32     -27.9296      1.00000
     33     -16.1017      1.00000
     34     -16.0423      1.00000
     35     -16.0374      1.00000
     36     -15.7716      1.00000
     37     -15.6940      1.00000
     38     -15.6855      1.00000
     39     -15.6749      1.00000
     40     -15.3969      1.00000
     41     -15.3105      1.00000
     42     -15.2958      1.00000
     43     -15.2807      1.00000
     44     -15.2722      1.00000
     45     -15.2532      1.00000
     46     -15.2472      1.00000
     47     -15.2378      1.00000
     48     -15.2135      1.00000
     49     -15.1776      1.00000
     50     -15.1750      1.00000
     51     -15.1676      1.00000
     52     -15.1645      1.00000
     53     -15.1561      1.00000
     54     -15.1452      1.00000
     55     -15.1403      1.00000
     56     -15.1377      1.00000
     57     -15.1369      1.00000
     58     -15.1315      1.00000
     59     -15.1172      1.00000
     60     -15.1058      1.00000
     61     -15.1022      1.00000
     62     -15.0948      1.00000
     63     -15.0746      1.00000
     64     -15.0193      1.00000
     65     -15.0124      1.00000
     66     -14.9261      1.00000
     67     -14.9003      1.00000
     68     -14.8779      1.00000
     69     -14.5879      1.00000
     70     -14.4428      1.00000
     71     -14.4411      1.00000
     72     -14.4317      1.00000
     73     -14.3760      1.00000
     74     -14.3473      1.00000
     75     -14.3437      1.00000
     76     -14.3197      1.00000
     77     -14.2698      1.00000
     78     -14.2671      1.00000
     79     -14.2609      1.00000
     80     -14.2295      1.00000
     81     -13.8388      1.00000
     82     -13.2831      1.00000
     83     -13.1834      1.00000
     84     -13.1721      1.00000
     85     -13.1570      1.00000
     86     -13.1557      1.00000
     87     -13.1189      1.00000
     88     -13.1144      1.00000
     89     -12.9939      1.00000
     90     -12.7768      1.00000
     91     -12.7729      1.00000
     92     -12.7649      1.00000
     93     -12.7399      1.00000
     94     -12.7370      1.00000
     95     -12.3347      1.00000
     96     -12.0686      1.00000
     97     -12.0597      1.00000
     98     -12.0398      1.00000
     99     -12.0380      1.00000
    100     -12.0347      1.00000
    101     -12.0335      1.00000
    102     -12.0027      1.00000
    103     -11.9785      1.00000
    104     -11.9670      1.00000
    105     -11.9492      1.00000
    106     -11.8965      1.00000
    107     -11.8783      1.00000
    108     -11.7102      1.00000
    109     -11.7004      1.00000
    110     -11.6973      1.00000
    111     -11.6901      1.00000
    112     -11.6782      1.00000
    113     -11.6706      1.00000
    114     -11.6616      1.00000
    115     -11.6605      1.00000
    116     -11.6595      1.00000
    117     -11.6466      1.00000
    118     -11.6379      1.00000
    119     -11.6240      1.00000
    120     -11.6189      1.00000
    121     -11.6125      1.00000
    122     -11.6103      1.00000
    123     -11.6064      1.00000
    124     -11.6038      1.00000
    125     -11.6017      1.00000
    126     -11.5935      1.00000
    127     -11.5921      1.00000
    128     -11.5904      1.00000
    129     -11.5892      1.00000
    130     -11.5878      1.00000
    131     -11.5803      1.00000
    132     -11.5665      1.00000
    133     -11.5625      1.00000
    134     -11.3979      1.00000
    135     -11.3838      1.00000
    136     -11.3480      1.00000
    137     -11.3241      1.00000
    138     -11.0435      1.00000
    139     -11.0008      1.00000
    140     -10.9316      1.00000
    141     -10.9276      1.00000
    142     -10.6896      1.00000
    143     -10.3806      1.00000
    144     -10.0785      1.00000
    145     -10.0732      1.00000
    146     -10.0557      1.00000
    147     -10.0290      1.00000
    148     -10.0163      1.00000
    149      -9.9834      1.00000
    150      -9.9607      1.00000
    151      -9.9353      1.00000
    152      -9.9311      1.00000
    153      -9.9089      1.00000
    154      -9.8471      1.00000
    155      -9.6502      1.00000
    156      -9.6042      1.00000
    157      -9.5720      1.00000
    158      -9.5672      1.00000
    159      -9.5593      1.00000
    160      -9.5191      1.00000
    161      -9.5091      1.00000
    162      -9.4993      1.00000
    163      -9.4960      1.00000
    164      -9.4392      1.00000
    165      -9.4327      1.00000
    166      -9.4281      1.00000
    167      -9.4202      1.00000
    168      -9.3701      1.00000
    169      -9.3678      1.00000
    170      -9.3515      1.00000
    171      -9.2957      1.00000
    172      -9.2855      1.00000
    173      -9.2759      1.00000
    174      -9.2519      1.00000
    175      -9.2407      1.00000
    176      -9.2282      1.00000
    177      -9.2122      1.00000
    178      -9.1650      1.00000
    179      -9.0247      1.00000
    180      -9.0182      1.00000
    181      -9.0134      1.00000
    182      -8.8755      1.00000
    183      -8.8691      1.00000
    184      -8.7888      1.00000
    185      -8.6094      1.00000
    186      -8.4297      1.00000
    187      -8.4119      1.00000
    188      -8.4109      1.00000
    189      -7.7813      1.00000
    190      -7.6767      1.00000
    191      -7.6686      1.00000
    192       0.2630      1.00000
    193       0.2636      1.00000
    194       0.2699      1.00000
    195       0.2702      1.00000
    196       0.2762      1.00000
    197       0.2863      1.00000
    198       1.1737      1.00000
    199       1.1935      1.00000
    200       1.1950      1.00000
    201       1.2028      1.00000
    202       1.2155      1.00000
    203       1.2501      1.00000
    204       1.2524      1.00000
    205       1.2557      1.00000
    206       1.2617      1.00000
    207       1.2630      1.00000
    208       1.2895      1.00000
    209       1.3247      1.00000
    210       1.3260      1.00000
    211       1.3336      1.00000
    212       1.3437      1.00000
    213       1.3455      1.00000
    214       1.3526      1.00000
    215       1.3600      1.00000
    216       1.3753      1.00000
    217       1.3780      1.00000
    218       1.3909      1.00000
    219       1.4076      1.00000
    220       1.4260      1.00000
    221       1.4619      1.00000
    222       1.4644      1.00000
    223       1.4697      1.00000
    224       1.5898      1.00000
    225       1.5965      1.00000
    226       1.6002      1.00000
    227       1.6300      1.00000
    228       1.6314      1.00000
    229       1.6367      1.00000
    230       1.6416      1.00000
    231       1.6478      1.00000
    232       1.6745      1.00000
    233       1.6782      1.00000
    234       1.6826      1.00000
    235       1.6851      1.00000
    236       1.6939      1.00000
    237       1.6954      1.00000
    238       1.7213      1.00000
    239       1.7221      1.00000
    240       1.7261      1.00000
    241       1.7284      1.00000
    242       1.7443      1.00000
    243       1.7468      1.00000
    244       1.7926      1.00000
    245       1.8178      1.00000
    246       1.8205      1.00000
    247       1.8607      1.00000
    248       1.8715      1.00000
    249       1.9007      1.00000
    250       1.9146      1.00000
    251       1.9813      1.00000
    252       1.9848      1.00000
    253       2.0104      1.00000
    254       2.0173      1.00000
    255       2.0274      1.00000
    256       2.0392      1.00000
    257       2.0966      1.00000
    258       2.1041      1.00000
    259       2.1315      1.00000
    260       2.1509      1.00000
    261       2.1850      1.00000
    262       2.1911      1.00000
    263       2.2407      1.00000
    264       2.2507      1.00000
    265       2.2535      1.00000
    266       2.4912      1.00000
    267       2.4997      1.00000
    268       2.5057      1.00000
    269       2.5130      1.00000
    270       2.5163      1.00000
    271       2.5200      1.00000
    272       2.5416      1.00000
    273       2.5506      1.00000
    274       2.5659      1.00000
    275       2.6693      1.00000
    276       2.6878      1.00000
    277       2.6959      1.00000
    278       2.8882      1.00000
    279       2.9630      1.00000
    280       2.9748      1.00000
    281       2.9776      1.00000
    282       3.0045      1.00000
    283       3.0213      1.00000
    284       3.0345      1.00000
    285       3.0455      1.00000
    286       3.0753      1.00000
    287       3.0873      1.00000
    288       3.1167      1.00000
    289       3.1330      1.00000
    290       3.1343      1.00000
    291       3.1629      1.00000
    292       3.1864      1.00000
    293       3.1967      1.00000
    294       3.2024      1.00000
    295       3.2201      1.00000
    296       3.2389      1.00000
    297       3.2394      1.00000
    298       3.2741      1.00000
    299       3.2782      1.00000
    300       3.2826      1.00000
    301       3.2985      1.00000
    302       3.3094      1.00000
    303       3.3119      1.00000
    304       3.3242      1.00000
    305       3.3279      1.00000
    306       3.3328      1.00000
    307       3.3402      1.00000
    308       3.3635      1.00000
    309       3.3646      1.00000
    310       3.3817      1.00000
    311       3.3830      1.00000
    312       3.3926      1.00000
    313       3.4470      1.00000
    314       3.4532      1.00000
    315       3.4623      1.00000
    316       3.4631      1.00000
    317       3.4724      1.00000
    318       3.5211      1.00000
    319       3.5246      1.00000
    320       3.5335      1.00000
    321       3.5532      1.00000
    322       3.5799      1.00000
    323       3.6007      1.00000
    324       3.6118      1.00000
    325       3.6234      1.00000
    326       3.6290      1.00000
    327       3.6705      1.00000
    328       3.7186      1.00000
    329       3.7278      1.00000
    330       3.7390      1.00000
    331       3.7547      1.00000
    332       3.7932      1.00000
    333       3.7957      1.00000
    334       3.8018      1.00000
    335       3.8427      1.00000
    336       3.8481      1.00000
    337       3.8514      1.00000
    338       3.8732      1.00000
    339       3.8775      1.00000
    340       3.8820      1.00000
    341       3.8838      1.00000
    342       3.9044      1.00000
    343       3.9048      1.00000
    344       3.9089      1.00000
    345       3.9107      1.00000
    346       3.9130      1.00000
    347       3.9378      1.00000
    348       3.9463      1.00000
    349       3.9473      1.00000
    350       3.9784      1.00000
    351       4.0014      1.00000
    352       4.0046      1.00000
    353       4.0163      1.00000
    354       4.0959      1.00000
    355       4.1059      1.00000
    356       4.1106      1.00000
    357       4.3191      1.00000
    358       4.3620      1.00000
    359       4.3942      1.00000
    360       4.4061      1.00000
    361       4.4071      1.00000
    362       4.4195      1.00000
    363       4.4420      1.00000
    364       4.4508      1.00000
    365       4.4637      1.00000
    366       4.4674      1.00000
    367       4.4698      1.00000
    368       4.4831      1.00000
    369       4.6441      1.00000
    370       4.6463      1.00000
    371       4.6540      1.00000
    372       4.7083      1.00000
    373       4.7263      1.00000
    374       4.7294      1.00000
    375       4.7306      1.00000
    376       4.7418      1.00000
    377       4.7627      1.00000
    378       4.7745      1.00000
    379       4.7791      1.00000
    380       4.7889      1.00000
    381       7.7052      1.00000
    382       8.4644      0.00000
    383       8.4672      0.00000
    384       8.4820      0.00000
    385       8.4940      0.00000
    386       8.5493      0.00000
    387       8.5650      0.00000
    388       8.5663      0.00000
    389       8.5709      0.00000
    390       8.5717      0.00000
    391       8.5897      0.00000
    392       8.6215      0.00000
    393       8.6283      0.00000
    394       8.6377      0.00000
    395       8.6413      0.00000
    396       8.6419      0.00000
    397       8.6474      0.00000
    398       8.6528      0.00000
    399       8.6532      0.00000
    400       8.6553      0.00000
    401       8.6555      0.00000
    402       8.6594      0.00000
    403       8.6747      0.00000
    404       8.6774      0.00000
    405       8.6804      0.00000
    406       8.6839      0.00000
    407       8.6963      0.00000
    408       8.7020      0.00000
    409       8.7125      0.00000
    410       8.7165      0.00000
    411       8.7382      0.00000
    412       8.7458      0.00000
    413       8.7573      0.00000
    414       8.7626      0.00000
    415       8.7689      0.00000
    416       8.7700      0.00000
    417       8.7714      0.00000
    418       8.7730      0.00000
    419       8.7765      0.00000
    420       8.7772      0.00000
    421       8.7818      0.00000
    422       8.7834      0.00000
    423       8.7854      0.00000
    424       8.7855      0.00000
    425       8.7887      0.00000
    426       8.7898      0.00000
    427       8.7910      0.00000
    428       8.7923      0.00000
    429       8.7943      0.00000
    430       8.8024      0.00000
    431       8.8089      0.00000
    432       8.8139      0.00000
    433       8.8205      0.00000
    434       8.8223      0.00000
    435       8.8250      0.00000
    436       8.8317      0.00000
    437       8.8384      0.00000
    438       8.8452      0.00000
    439       8.8549      0.00000
    440       8.8559      0.00000
    441       8.8644      0.00000
    442       8.8654      0.00000
    443       8.8711      0.00000
    444       8.8798      0.00000
    445       8.8804      0.00000
    446       8.8862      0.00000
    447       8.8866      0.00000
    448       8.8873      0.00000
    449       8.8956      0.00000
    450       8.9036      0.00000
    451       8.9037      0.00000
    452       8.9297      0.00000
    453       8.9364      0.00000
    454       8.9500      0.00000
    455       8.9507      0.00000
    456       8.9623      0.00000
    457       8.9629      0.00000
    458       8.9674      0.00000
    459       8.9719      0.00000
    460       8.9725      0.00000
    461       8.9770      0.00000
    462       8.9778      0.00000
    463       8.9834      0.00000
    464       8.9877      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.758 -16.334   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.334   8.078  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.002  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.002  10.596  -0.001  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.001  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.001  -0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.004
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.001  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.758 -16.334   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.334   8.078  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.002  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.002  10.596  -0.001  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.001  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002  -0.000  -0.001
  0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.001  -0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.004  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.004
  0.001  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000   0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.003   0.001   0.010  -0.001  -0.000  -0.003  -0.013   0.017   0.001  -0.009   0.001  -0.002   0.004   0.000
  0.000   0.003   2.060   0.001  -0.000  -0.082  -0.000   0.000   0.006   0.003   0.001   0.000   0.001  -0.000   0.000   0.000
  0.000   0.001   0.001   2.060  -0.000  -0.000  -0.082   0.000   0.000   0.003  -0.002   0.006  -0.001   0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.001  -0.001  -0.000  -0.000
  0.000  -0.000  -0.000  -0.082   0.000   0.000   0.018  -0.000  -0.000  -0.002   0.001  -0.003   0.000  -0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.013   0.006   0.000   0.002  -0.003  -0.000  -0.001   0.770  -0.007   0.001   0.020   0.002   0.151  -0.001   0.000
  0.000   0.017   0.003   0.003   0.000  -0.001  -0.002  -0.000  -0.007   0.767  -0.002  -0.012  -0.002  -0.001   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.001  -0.002   0.265  -0.006  -0.001   0.000  -0.000   0.047
  0.000  -0.009   0.000   0.006   0.000  -0.000  -0.003  -0.000   0.020  -0.012  -0.006   0.770   0.001   0.005  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.002  -0.002  -0.001   0.001   0.266   0.000  -0.000  -0.000
 -0.000  -0.002  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.151  -0.001   0.000   0.005   0.000   0.031  -0.000   0.000
  0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.005  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.048   0.000  -0.000  -0.000
  0.000   0.033   0.254   0.008  -0.005  -0.162  -0.007   0.003   0.038   0.011  -0.004  -0.012   0.015   0.007   0.002  -0.001
 -0.000   0.007  -0.004  -0.008   0.014   0.003   0.008  -0.018   0.036   0.107   0.013   0.053  -0.017   0.007   0.022   0.003
 -0.002   0.023   0.189  -0.006   0.001  -0.125  -0.004   0.002   0.032  -0.017   0.017   0.012   0.002   0.006  -0.004   0.003
  0.002  -0.030  -0.007  -0.314  -0.000   0.011   0.204   0.001   0.005  -0.009   0.012  -0.047   0.005   0.001  -0.001   0.002
 -0.001   0.045   0.000  -0.015   0.188   0.002   0.007  -0.126   0.019   0.013   0.033  -0.017   0.003   0.004   0.003   0.006
  0.003  -0.005   0.006   0.007  -0.004   0.001  -0.001  -0.000  -0.015   0.021   0.003   0.004   0.011  -0.003   0.004   0.000
  0.000  -0.049   0.011   0.001  -0.240  -0.006  -0.002   0.161   0.003  -0.013   0.007  -0.015   0.024   0.001  -0.003   0.001
 -0.000  -0.037  -0.320  -0.010   0.008   0.185   0.007  -0.003  -0.044  -0.013   0.004   0.013  -0.017  -0.008  -0.002   0.001
  0.000  -0.008   0.007   0.012  -0.018  -0.004  -0.010   0.020  -0.040  -0.119  -0.015  -0.059   0.019  -0.008  -0.024  -0.003
  0.003  -0.026  -0.240   0.006   0.001   0.143   0.005  -0.003  -0.037   0.018  -0.020  -0.014  -0.003  -0.007   0.004  -0.003
 -0.002   0.034   0.010   0.397  -0.001  -0.012  -0.233  -0.000  -0.005   0.011  -0.015   0.053  -0.006  -0.001   0.001  -0.002
  0.001  -0.050   0.001   0.019  -0.239  -0.003  -0.008   0.143  -0.021  -0.014  -0.036   0.018  -0.003  -0.004  -0.003  -0.007
 -0.003   0.005  -0.007  -0.008   0.004  -0.001   0.001   0.000   0.016  -0.023  -0.003  -0.003  -0.012   0.004  -0.005  -0.000
 -0.000   0.055  -0.014  -0.002   0.306   0.007   0.002  -0.183  -0.003   0.015  -0.008   0.017  -0.027  -0.001   0.003  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.50     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.613
    2        2.032   5.847   0.951   0.785   9.616
    3        2.032   5.847   0.949   0.784   9.611
    4        2.031   5.846   0.941   0.779   9.597
    5        2.030   5.844   0.929   0.773   9.575
    6        2.031   5.845   0.940   0.780   9.596
    7        2.031   5.846   0.940   0.779   9.595
    8        2.031   5.844   0.939   0.780   9.593
    9        2.042   5.840   1.025   0.813   9.720
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.940   0.781   9.596
   12        2.030   5.844   0.928   0.773   9.575
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.946   0.785   9.609
   15        2.032   5.847   0.948   0.786   9.614
   16        2.030   5.844   0.928   0.773   9.575
   17        2.073   5.814   0.738   1.178   9.802
   18        2.030   5.845   0.934   0.776   9.586
   19        2.032   5.847   0.949   0.783   9.611
   20        2.042   5.839   1.025   0.813   9.719
   21        2.073   5.814   0.737   1.178   9.802
   22        2.032   5.847   0.949   0.787   9.614
   23        2.032   5.847   0.948   0.783   9.609
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.847   0.946   0.784   9.609
   26        2.032   5.847   0.947   0.786   9.612
   27        2.031   5.845   0.940   0.780   9.596
   28        2.030   5.845   0.935   0.777   9.587
   29        2.032   5.847   0.950   0.785   9.615
   30        2.031   5.845   0.939   0.779   9.594
   31        2.032   5.847   0.948   0.786   9.613
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.093
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.513   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.083
   41        1.577   3.505   0.000   0.000   5.082
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.578   3.513   0.000   0.000   5.090
   45        1.577   3.502   0.000   0.000   5.079
   46        1.578   3.508   0.000   0.000   5.086
   47        1.578   3.515   0.000   0.000   5.093
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.503   0.000   0.000   5.079
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.087
   64        1.578   3.521   0.000   0.000   5.099
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.079
   67        1.577   3.508   0.000   0.000   5.085
   68        1.575   3.497   0.000   0.000   5.072
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.496   0.000   0.000   5.071
   73        1.576   3.506   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.577   3.508   0.000   0.000   5.085
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.497   0.000   0.000   5.072
   80        1.575   3.509   0.000   0.000   5.084
   81        1.577   3.505   0.000   0.000   5.082
   82        1.578   3.521   0.000   0.000   5.099
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.522   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.576   3.505   0.000   0.000   5.081
   88        1.577   3.507   0.000   0.000   5.084
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.508   0.000   0.000   5.085
   91        1.577   3.505   0.000   0.000   5.081
   92        1.577   3.505   0.000   0.000   5.082
   93        1.577   3.507   0.000   0.000   5.083
   94        1.577   3.507   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.951  29.886  25.841 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7       -0.000   0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9       -0.000  -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.002   0.001
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.883  -0.891
   18       -0.000   0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.018   0.885   0.893
   22       -0.000  -0.000   0.001   0.010   0.011
   23        0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28        0.000   0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32        0.000   0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000   0.000   0.000   0.000
   34        0.000   0.004   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000   0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.003   0.000   0.000   0.004
   61        0.000   0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000   0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.000   0.000

    CHARGE:  cpu time      0.0748: real time      0.0748
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     55.8148: real time     55.8483
    FORNL :  cpu time      0.6469: real time      0.6475
    STRESS:  cpu time      1.9524: real time      1.9539
    FORCOR:  cpu time      0.2720: real time      0.2723
    FORHAR:  cpu time      0.0241: real time      0.0241
    MIXING:  cpu time      0.0006: real time      0.0006
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.95967-18365.15024-18355.73627    -4.91772     2.50916    -3.96629
  Hartree  3586.06945  3584.17764  3585.41611    -2.34483     1.01941     6.90249
  E(xc)   -2770.20548 -2770.22418 -2770.20441    -0.01066     0.00660    -0.11741
  Local   -1464.67283 -1451.99795 -1463.23596     7.27772    -3.46431    -4.81601
  n-local   724.65785   725.08489   724.65385     0.15583    -0.13748     1.38285
  augment  -572.50733  -572.90235  -572.52111     0.02100    -0.03802     1.54531
  Kinetic 15511.35532 15510.48777 15511.38217    -0.21821     0.08166    -1.18938
  Fock     -982.54283  -981.66313  -982.52685     0.07043    -0.03712    -1.92864
  -------------------------------------------------------------------------------------
  Total      37.36659    37.98454    37.39963     0.03355    -0.06011    -2.18707
  in kB      48.44286    49.24398    48.48570     0.04349    -0.07792    -2.83537
  external pressure =       48.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.145E+01 -.142E+02 -.125E+02   -.187E+01 0.140E+02 0.124E+02   0.337E+00 0.123E+00 0.690E-01   0.320E-03 0.591E-03 0.496E-03
   0.114E+02 0.262E+00 -.114E+02   -.113E+02 0.235E+00 0.113E+02   -.398E-01 -.402E+00 0.295E-01   0.148E-03 -.376E-03 0.256E-02
   0.130E+02 -.140E+02 -.299E+01   -.129E+02 0.139E+02 0.339E+01   -.790E-01 0.101E+00 -.296E+00   0.837E-03 -.136E-02 0.245E-02
   -.497E+01 -.681E+01 -.517E+01   0.500E+01 0.663E+01 0.515E+01   -.272E-01 0.141E+00 0.483E-02   -.901E-03 -.199E-02 0.218E-02
   -.370E+02 -.376E+02 -.456E+02   0.363E+02 0.375E+02 0.453E+02   0.548E+00 0.450E-01 0.254E+00   -.245E-02 0.140E-02 0.630E-04
   0.409E+02 0.399E+02 -.423E+02   -.406E+02 -.389E+02 0.421E+02   -.210E+00 -.746E+00 0.157E+00   -.230E-02 0.108E-02 0.120E-03
   0.489E+01 0.321E+01 -.461E+01   -.487E+01 -.338E+01 0.456E+01   -.178E-01 0.135E+00 0.189E-01   0.704E-03 0.113E-03 0.103E-02
   -.414E+02 -.472E+02 -.406E+02   0.406E+02 0.462E+02 0.399E+02   0.599E+00 0.735E+00 0.569E+00   -.158E-02 -.558E-03 0.296E-02
   0.117E+03 -.111E+03 -.118E+03   -.116E+03 0.110E+03 0.117E+03   -.107E+01 0.810E+00 0.108E+01   -.644E-03 0.310E-02 -.135E-03
   0.424E+02 0.400E+02 -.416E+02   -.421E+02 -.390E+02 0.413E+02   -.169E+00 -.739E+00 0.244E+00   0.147E-02 0.518E-03 0.223E-02
   0.405E+02 -.473E+02 0.415E+02   -.397E+02 0.464E+02 -.407E+02   -.574E+00 0.724E+00 -.601E+00   0.315E-04 -.280E-03 0.139E-02
   0.453E+02 -.373E+02 0.378E+02   -.450E+02 0.372E+02 -.370E+02   -.234E+00 0.523E-01 -.575E+00   0.236E-02 0.144E-02 0.237E-02
   0.541E+01 -.682E+01 0.545E+01   -.539E+01 0.662E+01 -.546E+01   -.688E-02 0.151E+00 0.734E-02   0.868E-03 0.467E-03 0.241E-03
   -.188E+02 0.195E+01 -.192E+02   0.191E+02 -.221E+01 0.195E+02   -.223E+00 0.210E+00 -.227E+00   0.654E-03 -.260E-02 0.199E-03
   0.895E+00 0.169E+02 -.181E+02   -.483E+00 -.173E+02 0.184E+02   -.321E+00 0.312E+00 -.281E+00   -.106E-02 -.136E-02 -.111E-02
   -.451E+02 -.380E+02 -.375E+02   0.448E+02 0.379E+02 0.368E+02   0.232E+00 0.587E-01 0.543E+00   0.300E-02 0.262E-02 0.105E-02
   -.115E+03 0.116E+03 -.115E+03   0.115E+03 -.116E+03 0.115E+03   0.237E+00 -.299E+00 0.207E+00   -.926E-03 -.554E-03 0.429E-03
   0.379E+02 0.409E+02 -.382E+02   -.377E+02 -.414E+02 0.380E+02   -.150E+00 0.343E+00 0.161E+00   -.295E-03 0.105E-02 0.159E-02
   -.131E+02 -.149E+02 0.853E+00   0.129E+02 0.148E+02 -.127E+01   0.878E-01 0.134E+00 0.340E+00   0.129E-02 -.969E-03 0.761E-04
   -.119E+03 -.114E+03 0.118E+03   0.117E+03 0.113E+03 -.117E+03   0.112E+01 0.895E+00 -.110E+01   0.150E-03 0.358E-02 -.201E-02
   0.115E+03 0.116E+03 0.115E+03   -.116E+03 -.116E+03 -.115E+03   -.206E+00 -.321E+00 -.197E+00   -.151E-02 0.275E-02 -.120E-02
   0.175E+02 0.162E+02 -.142E+01   -.178E+02 -.166E+02 0.973E+00   0.290E+00 0.319E+00 0.345E+00   -.144E-02 -.299E-02 -.111E-02
   -.860E+00 -.141E+02 0.135E+02   0.128E+01 0.140E+02 -.134E+02   -.342E+00 0.107E+00 -.917E-01   -.132E-03 -.178E-02 -.951E-03
   0.377E+02 -.373E+02 0.452E+02   -.370E+02 0.373E+02 -.449E+02   -.559E+00 0.404E-01 -.233E+00   0.198E-02 -.364E-04 -.494E-03
   0.180E+02 0.156E+01 0.178E+02   -.183E+02 -.185E+01 -.181E+02   0.257E+00 0.216E+00 0.248E+00   -.104E-03 -.231E-03 -.233E-02
   -.179E+02 0.177E+02 0.128E+01   0.182E+02 -.181E+02 -.815E+00   -.268E+00 0.281E+00 -.352E+00   0.388E-03 0.218E-03 -.163E-02
   -.430E+02 0.396E+02 0.424E+02   0.428E+02 -.386E+02 -.421E+02   0.174E+00 -.730E+00 -.262E+00   0.231E-02 -.277E-02 -.252E-02
   -.370E+02 0.409E+02 0.371E+02   0.368E+02 -.413E+02 -.369E+02   0.126E+00 0.349E+00 -.129E+00   0.331E-02 0.157E-02 -.284E-02
   -.122E+02 0.195E+01 0.127E+02   0.122E+02 -.143E+01 -.126E+02   0.610E-01 -.436E+00 -.648E-01   0.524E-03 0.111E-02 0.477E-03
   -.414E+02 0.401E+02 0.431E+02   0.411E+02 -.391E+02 -.429E+02   0.238E+00 -.748E+00 -.154E+00   -.220E-05 -.227E-02 -.223E-02
   -.104E+01 0.164E+02 0.176E+02   0.611E+00 -.168E+02 -.180E+02   0.328E+00 0.315E+00 0.298E+00   -.156E-03 -.925E-03 -.380E-02
   -.438E+01 0.285E+01 0.532E+01   0.439E+01 -.303E+01 -.529E+01   0.100E-02 0.136E+00 -.262E-01   -.126E-02 0.352E-04 -.148E-03
   -.686E+00 -.304E+01 0.866E-01   0.773E+00 0.325E+01 -.648E-01   -.875E-01 -.212E+00 -.142E-01   0.566E-02 -.199E-03 0.879E-03
   -.399E+02 0.390E+02 0.500E+01   0.407E+02 -.395E+02 -.493E+01   -.687E+00 0.482E+00 -.744E-01   0.381E-03 -.967E-04 -.138E-02
   -.276E+02 -.142E+02 0.270E+02   0.276E+02 0.155E+02 -.270E+02   0.952E-03 -.108E+01 0.282E-01   0.115E-02 -.519E-03 -.267E-02
   0.407E+02 0.396E+02 -.461E+01   -.416E+02 -.402E+02 0.454E+01   0.706E+00 0.532E+00 0.417E-01   0.143E-02 0.711E-03 -.331E-03
   0.660E+00 0.207E+01 -.299E+00   -.735E+00 -.229E+01 0.346E+00   0.613E-01 0.159E+00 -.397E-01   0.263E-03 0.101E-02 0.831E-03
   -.276E+02 -.275E+02 0.106E+02   0.276E+02 0.276E+02 -.115E+02   0.672E-02 -.123E+00 0.726E+00   -.321E-03 0.177E-02 0.388E-03
   0.393E+02 -.803E+01 0.397E+02   -.401E+02 0.825E+01 -.405E+02   0.644E+00 -.197E+00 0.640E+00   0.388E-03 -.115E-02 -.797E-03
   0.584E+01 0.632E+01 0.731E+01   -.630E+01 -.614E+01 -.731E+01   0.386E+00 -.173E+00 0.903E-02   0.813E-03 0.155E-04 -.132E-02
   -.668E+01 -.201E+01 0.698E+01   0.656E+01 0.238E+01 -.693E+01   0.109E+00 -.341E+00 -.397E-01   -.189E-02 0.899E-03 -.363E-03
   0.131E+00 -.583E+01 -.328E+00   -.126E+00 0.639E+01 0.383E+00   -.185E-01 -.511E+00 -.488E-01   0.192E-02 -.324E-02 0.112E-02
   -.718E+01 0.675E+01 -.604E+01   0.711E+01 -.655E+01 0.653E+01   0.637E-01 -.191E+00 -.417E+00   -.151E-02 0.489E-04 -.126E-02
   -.399E+02 -.822E+01 -.396E+02   0.407E+02 0.847E+01 0.403E+02   -.710E+00 -.224E+00 -.680E+00   -.721E-03 -.155E-03 -.140E-02
   0.440E+00 0.485E+01 0.590E+00   -.482E+00 -.612E+01 -.598E+00   0.191E-01 0.108E+01 -.101E-01   -.190E-02 0.150E-02 0.662E-03
   0.271E+02 -.268E+02 -.114E+02   -.271E+02 0.269E+02 0.123E+02   -.510E-01 -.104E+00 -.784E+00   -.285E-03 -.158E-02 0.351E-02
   -.497E+01 0.392E+02 0.405E+02   0.494E+01 -.398E+02 -.413E+02   0.452E-01 0.487E+00 0.722E+00   -.640E-03 0.106E-02 -.156E-02
   0.829E+01 0.725E+01 0.712E+01   -.837E+01 -.803E+01 -.706E+01   0.704E-01 0.660E+00 -.357E-01   -.137E-02 0.247E-02 0.167E-03
   -.221E+01 -.811E+01 0.783E+01   0.274E+01 0.825E+01 -.786E+01   -.469E+00 -.126E+00 0.179E-01   0.843E-03 -.101E-02 0.266E-02
   -.226E+00 -.290E+01 0.517E+00   0.293E+00 0.310E+01 -.587E+00   -.776E-01 -.208E+00 0.600E-01   -.173E-03 0.728E-03 -.221E-02
   0.753E+01 0.647E+01 0.581E+01   -.757E+01 -.632E+01 -.629E+01   0.433E-01 -.132E+00 0.405E+00   -.751E-03 -.442E-03 0.592E-03
   0.943E+00 -.478E+00 -.202E+00   -.102E+01 0.538E+00 0.238E+00   0.626E-01 -.813E-01 -.219E-01   0.421E-03 -.123E-02 0.165E-03
   -.754E+01 -.813E+01 0.240E+01   0.752E+01 0.828E+01 -.290E+01   0.370E-01 -.150E+00 0.438E+00   -.111E-02 -.743E-03 0.122E-02
   0.257E+02 -.139E+02 -.268E+02   -.256E+02 0.151E+02 0.267E+02   -.106E+00 -.101E+01 0.613E-01   0.431E-03 -.116E-02 -.932E-03
   -.636E+01 0.646E+01 -.746E+01   0.690E+01 -.628E+01 0.739E+01   -.455E+00 -.155E+00 0.578E-01   -.655E-03 0.133E-03 0.187E-03
   -.714E+01 0.717E+01 -.788E+01   0.702E+01 -.794E+01 0.782E+01   0.100E+00 0.667E+00 0.652E-01   -.257E-02 0.114E-02 0.216E-03
   -.109E+02 -.270E+02 0.270E+02   0.118E+02 0.271E+02 -.270E+02   -.775E+00 -.103E+00 -.374E-01   0.155E-02 -.252E-03 0.300E-03
   0.551E+00 0.249E+01 0.368E+00   -.628E+00 -.276E+01 -.373E+00   0.736E-01 0.210E+00 0.130E-02   -.217E-02 0.130E-02 -.172E-02
   0.768E+01 -.735E+01 -.177E+01   -.771E+01 0.745E+01 0.231E+01   0.188E-01 -.865E-01 -.466E+00   0.277E-04 -.103E-02 0.213E-02
   0.548E+01 0.393E+02 -.408E+02   -.546E+01 -.399E+02 0.417E+02   -.345E-01 0.533E+00 -.744E+00   -.631E-03 -.622E-03 -.283E-02
   0.764E+01 -.718E+00 -.714E+01   -.770E+01 0.101E+01 0.709E+01   0.394E-01 -.289E+00 0.546E-01   0.199E-03 0.262E-02 -.860E-04
   0.116E+01 -.809E+01 -.764E+01   -.160E+01 0.825E+01 0.761E+01   0.384E+00 -.139E+00 0.389E-01   -.869E-03 -.735E-03 0.151E-02
   0.109E+02 -.269E+02 -.278E+02   -.118E+02 0.269E+02 0.278E+02   0.746E+00 -.576E-01 0.483E-01   -.295E-03 -.184E-03 0.757E-03
   0.147E+01 0.948E+00 -.179E+01   0.104E+00 -.267E+01 0.247E+00   -.139E+01 0.150E+01 0.136E+01   0.119E-02 0.808E-03 0.167E-02
   -.213E+01 -.221E+01 -.178E+02   0.200E+01 0.228E+01 0.180E+02   0.110E+00 -.667E-01 -.144E+00   0.194E-02 -.335E-03 0.493E-03
   0.452E+00 -.183E+02 -.611E+00   -.519E+00 0.187E+02 0.660E+00   0.621E-01 -.294E+00 -.405E-01   0.724E-03 -.218E-02 0.291E-02
   -.128E+02 -.169E+02 -.131E+02   0.124E+02 0.169E+02 0.127E+02   0.435E+00 0.336E-01 0.418E+00   -.601E-03 0.194E-02 0.250E-02
   0.204E+02 -.195E+02 -.797E+02   -.216E+02 0.206E+02 0.798E+02   0.110E+01 -.101E+01 -.707E-01   0.235E-03 0.178E-02 0.129E-02
   0.173E+02 0.127E+02 -.178E+02   -.174E+02 -.122E+02 0.178E+02   0.651E-01 -.358E+00 -.576E-02   0.340E-04 0.987E-03 -.287E-03
   -.174E+01 0.251E+01 0.978E+00   0.188E+01 -.273E+01 -.134E+01   -.131E+00 0.156E+00 0.322E+00   0.260E-03 -.414E-03 0.429E-03
   -.377E-01 -.731E+02 0.567E-01   0.254E-01 0.722E+02 -.503E-01   0.206E-01 0.781E+00 -.139E-01   -.438E-03 0.372E-02 0.205E-02
   0.803E+02 -.195E+02 -.198E+02   -.804E+02 0.206E+02 0.210E+02   0.102E+00 -.943E+00 -.989E+00   0.488E-02 0.384E-03 -.244E-02
   -.774E-01 0.167E+02 0.904E+00   0.331E-01 -.167E+02 -.959E+00   0.346E-01 -.342E-01 0.293E-01   0.450E-03 -.231E-02 -.300E-03
   0.123E+02 -.168E+02 0.123E+02   -.118E+02 0.168E+02 -.117E+02   -.420E+00 0.650E-01 -.474E+00   -.114E-03 0.618E-04 0.233E-02
   0.292E+01 -.107E+01 0.170E+02   -.291E+01 0.108E+01 -.171E+02   -.591E-02 -.287E-01 0.101E+00   0.437E-03 -.191E-02 -.991E-03
   -.130E+00 0.467E+01 0.115E+00   0.144E+00 -.542E+01 -.945E-01   -.162E-01 0.628E+00 -.234E-01   -.116E-02 -.252E-02 0.135E-02
   -.146E+02 0.168E+02 -.150E+02   0.140E+02 -.162E+02 0.143E+02   0.570E+00 -.488E+00 0.610E+00   -.141E-02 0.144E-02 -.204E-02
   0.173E+01 0.147E+01 -.185E+02   -.179E+01 -.146E+01 0.186E+02   0.467E-01 -.146E-01 -.119E+00   -.210E-02 0.722E-03 0.542E-04
   -.789E+02 -.196E+02 0.197E+02   0.789E+02 0.206E+02 -.209E+02   -.170E-01 -.921E+00 0.997E+00   0.230E-02 0.144E-02 0.540E-03
   -.303E+00 0.887E+02 0.828E+00   0.327E+00 -.900E+02 -.884E+00   -.669E-02 0.106E+01 0.286E-01   -.224E-02 0.249E-02 -.746E-03
   0.175E+02 0.103E+01 -.180E+01   -.176E+02 -.988E+00 0.191E+01   0.824E-01 -.309E-01 -.117E+00   0.545E-03 0.726E-03 0.191E-02
   -.579E+00 0.179E+01 0.494E+00   -.106E+01 -.360E+01 0.117E+01   0.143E+01 0.157E+01 -.144E+01   -.364E-03 -.165E-02 0.612E-03
   -.185E+02 -.198E+02 0.802E+02   0.196E+02 0.209E+02 -.804E+02   -.951E+00 -.908E+00 0.903E-01   -.313E-02 0.572E-03 -.150E-02
   0.145E+02 0.167E+02 0.154E+02   -.137E+02 -.161E+02 -.148E+02   -.662E+00 -.494E+00 -.546E+00   -.787E-03 0.577E-03 -.201E-02
   0.954E+00 0.252E+01 -.132E+01   -.994E+00 -.281E+01 0.172E+01   0.181E-01 0.227E+00 -.345E+00   0.188E-02 -.403E-03 0.197E-02
   0.173E+00 -.188E+02 -.255E-01   -.175E+00 0.193E+02 0.845E-01   -.594E-02 -.354E+00 -.537E-01   -.846E-03 -.159E-02 0.651E-03
   0.176E+02 -.254E+01 0.226E+01   -.178E+02 0.266E+01 -.214E+01   0.186E+00 -.122E+00 -.103E+00   -.421E-03 -.114E-02 -.254E-02
   0.395E+00 0.260E+01 0.525E+00   -.395E+00 -.263E+01 -.588E+00   -.255E-01 -.521E-02 0.370E-01   0.173E-02 -.115E-03 -.761E-03
   -.185E+02 0.206E+01 0.182E+01   0.188E+02 -.210E+01 -.191E+01   -.193E+00 0.309E-01 0.696E-01   0.304E-03 0.224E-02 -.131E-02
   -.186E+02 0.132E+02 0.183E+02   0.187E+02 -.128E+02 -.184E+02   -.972E-01 -.328E+00 0.114E+00   -.377E-03 -.282E-02 -.206E-02
   -.197E+01 0.169E+01 0.180E+02   0.212E+01 -.169E+01 -.182E+02   -.138E+00 -.135E-01 0.181E+00   -.622E-03 0.241E-02 -.169E-02
   -.172E+02 -.165E+01 -.233E+01   0.173E+02 0.168E+01 0.223E+01   -.966E-01 -.462E-01 0.901E-01   -.112E-02 -.223E-02 -.539E-04
   -.448E-01 0.163E+02 0.594E+00   0.443E-01 -.162E+02 -.654E+00   -.222E-01 -.555E-01 0.523E-01   -.229E-02 -.146E-02 -.696E-03
   -.186E+01 0.228E+01 0.163E+01   0.232E+01 -.249E+01 -.173E+01   -.401E+00 0.160E+00 0.917E-01   0.135E-02 0.580E-03 0.100E-02
   0.449E+00 0.211E+01 -.948E+00   -.739E+00 -.238E+01 0.103E+01   0.242E+00 0.216E+00 -.740E-01   -.580E-03 -.201E-02 -.127E-02
 -----------------------------------------------------------------------------------------------
   -.340E+00 -.398E+01 0.859E-01   0.299E-12 0.313E-12 0.107E-12   0.203E+00 0.134E+01 0.716E-02   0.284E-02 0.145E-02 -.110E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37413      0.01055     -0.03310         0.016288      0.014218      0.009716
      8.07730      2.71944     -0.03346         0.000386     -0.020191      0.005426
      8.07751      0.01223      2.66882        -0.006895      0.016917      0.013748
      0.01566      0.02818     10.72532        -0.008412      0.003508     -0.014416
      2.69118      2.71869     -0.00015        -0.011961     -0.044615     -0.000844
      5.37784      5.40552     -0.00183         0.028739     -0.001643     -0.013032
      8.05836      8.07057     10.72319         0.001829      0.001242     -0.021235
      2.68606      0.04782      2.66675        -0.012668      0.037212     -0.002703
      5.47573      2.63722      2.56571         0.029596     -0.020079      0.006197
      8.05246      5.40503      2.66840        -0.002383      0.001632     -0.002559
      5.37894      0.05053      5.35812         0.004701      0.026477      0.020789
      8.04522      2.72034      5.35344         0.013512     -0.041151     -0.003931
      8.05229      0.03005      8.02922         0.008418     -0.006477      0.005117
      0.00586      5.39441     -0.00997        -0.022241      0.010412     -0.016411
      2.70005      8.08266     -0.00888        -0.008517      0.028802     -0.030424
      0.01558      2.71709      2.67318        -0.002863     -0.027582     -0.013033
      2.63168      5.48094      2.62383         0.014934     -0.000168     -0.018145
      5.37874      8.08949      2.67308         0.010634      0.009223     -0.019464
     -0.01185      0.01272      5.35271        -0.000588      0.010765      0.020599
      2.58774      2.63817      5.45947        -0.009987     -0.020285      0.011639
      5.43034      5.48212      5.41786        -0.000088     -0.006858     -0.002591
      8.06010      8.08611      5.35056         0.028958      0.023121     -0.001853
      2.69364      0.01255      8.05975        -0.022326      0.000538     -0.015702
      5.37413      2.71898      8.02967        -0.003942     -0.029611      0.000789
      8.05951      5.39690      8.04509         0.028173      0.001531      0.017090
      0.00308      8.08474      2.68335         0.002662      0.006014      0.005115
      0.00764      5.40642      5.36475         0.017576      0.015607      0.020239
      2.68731      8.09051      5.36367        -0.030151      0.006960      0.023958
     -0.01220      2.72261      8.05782         0.003476     -0.047107     -0.011854
      2.68496      5.40567      8.04072        -0.022556      0.011609     -0.010541
      5.36683      8.08424      8.04576        -0.002523      0.032234      0.011287
      0.00862      8.07197      8.04238         0.002599     -0.002572     -0.011088
      9.39454      4.04864      4.01228        -0.001104     -0.016152      0.007848
      1.28391      6.79746      4.05861        -0.010886      0.009892     -0.003732
      1.30997      4.03781      6.73760        -0.011370      0.006915      0.036719
      6.78475      6.79670      3.98241        -0.022859     -0.001695     -0.028900
      9.39800      9.41794      4.01164         0.001459     -0.015891      0.005909
      1.33048      1.33796      4.04087        -0.015091      0.010021     -0.013857
      6.76616      4.03231      6.74805        -0.007364     -0.003182     -0.019568
      9.41284      6.73475      6.70010        -0.001801     -0.006973      0.003042
      1.34653      9.40734      6.70321         0.004223      0.002259     -0.006770
      9.40078      4.05681      9.37711        -0.010403     -0.010032      0.005752
      1.35479      6.73362      9.36563        -0.005461     -0.019443      0.013552
      1.30111      4.03017      1.28812         0.001950     -0.007638     -0.014111
      4.03137      9.53173      4.01858        -0.011966     -0.023817     -0.019078
      6.73518      1.34052      3.97654         0.010820     -0.015620      0.021837
      3.98960      6.79774      6.77089         0.011728     -0.003139     -0.014115
      6.70890      9.45979      6.68706         0.002134     -0.009017      0.016728
      9.36922      1.37561      6.69183         0.002466      0.000979     -0.012897
      4.03295      4.04732      9.38763        -0.015742     -0.017324     -0.000996
      6.71388      6.72982      9.40399         0.009519      0.012162     -0.007957
      9.39935      9.42538      9.37664        -0.001311     -0.021115      0.016037
      1.35276      1.37276      9.40632         0.016097     -0.010396      0.001853
      6.75335      4.03554      1.29136         0.022902      0.016035     -0.014143
      9.37724      6.72864      1.34018         0.019766      0.010073     -0.011359
      1.35924      9.45510      1.34000        -0.005312      0.009268      0.011305
      4.00188      1.33942      6.71287         0.024966     -0.005131      0.032122
      4.03214      9.41519      9.38304         0.011717     -0.008887     -0.003334
      6.71490      1.37291      9.34603        -0.010596     -0.000334      0.007039
      4.07109      6.79555      1.27328        -0.004913      0.008695     -0.005514
      6.72116      9.40869      1.32684        -0.009784     -0.017624      0.010145
      9.42328      1.37163      1.33015         0.008224     -0.000073      0.013973
      4.06120      1.33662      1.30581        -0.005932      0.012988      0.008205
      6.75036      1.34697      1.28853        -0.019038     -0.002357      0.015481
      9.39675      4.04811      1.33284         0.008726      0.010636      0.012887
      9.39739      1.36644      4.01205         0.011300      0.015219      0.007176
      1.37296      1.38412      1.35446         0.003533      0.006836      0.002914
      4.08297      4.01706      1.45268         0.003964     -0.012884     -0.016556
      6.71090      6.71700      1.33734         0.025120      0.035186     -0.001753
      9.40377      9.41749      1.32787        -0.006249     -0.018828      0.001737
      4.03071      1.65679      4.01176         0.015633      0.017418     -0.004567
      6.59557      4.01678      3.96088         0.009835      0.007763      0.016362
      9.39723      6.72302      4.02137         0.005872      0.002555     -0.020759
      6.68577      1.38725      6.66417         0.025564      0.016203      0.024623
      9.39733      4.05466      6.68986         0.002770     -0.014764      0.008060
      9.40064      1.37302      9.37684        -0.001496     -0.019376     -0.000378
      1.30768      6.79148      1.29450        -0.023095     -0.000542      0.002452
      4.03405      9.43236      1.33489        -0.003473      0.011838      0.017546
      1.45919      4.01374      4.07188        -0.003746      0.016823     -0.022381
      4.03219      6.78517      4.02354         0.017388      0.001005     -0.021195
      6.71355      9.43280      4.01639        -0.011741      0.023320     -0.015850
      1.31588      1.34920      6.72902        -0.008079     -0.011861      0.006173
      3.98176      4.01402      6.59342         0.001844      0.027398     -0.009957
      6.75439      6.79530      6.74598        -0.005911     -0.012154     -0.012732
      9.39864      9.42126      6.69525        -0.012857     -0.014572      0.001654
      4.03369      1.36504      9.37758        -0.003046      0.022198      0.000161
      6.71032      4.04994      9.38100        -0.002449      0.001242      0.000524
      9.40299      6.74129      9.38817        -0.023770     -0.023450     -0.016776
      1.35131      9.43396      4.01263         0.004513      0.007143     -0.004600
      1.34556      6.71603      6.70113         0.002204      0.028981      0.014805
      4.03911      9.43459      6.69730        -0.013485      0.001577     -0.002814
      1.35391      4.05084      9.38277         0.000145      0.000046      0.012884
      4.03439      6.72035      9.38696        -0.016960      0.014049      0.001425
      6.71825      9.41780      9.37613        -0.007164     -0.013938      0.005146
      1.35085      9.41699      9.38577        -0.016314      0.001805      0.000695
 -----------------------------------------------------------------------------------
    total drift:                               -0.036556     -0.602702      0.101545


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.25852121 eV

  energy  without entropy=    -1021.25852121  energy(sigma->0) =    -1021.25852121

 d Force = 0.1837659E-05[-0.213E-05, 0.581E-05]  d Energy = 0.5474878E-05-0.364E-05
 d Force =-0.3717270E-01[-0.372E-01,-0.371E-01]  d Ewald  =-0.3717237E-01-0.330E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9759: real time      3.9777


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0811
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64494.12 KBytes
  max/ min on nodes  :       4796.06       3674.69

    ORTHCH:  cpu time      0.2117: real time      0.2118
     LOOP+:  cpu time    188.8545: real time    189.0961


--------------------------------------- Ionic step       48  -------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2745: real time      0.2745
    SETDIJ:  cpu time      3.7160: real time      3.7178
     EDDAV:  cpu time     25.7992: real time     25.8174
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.8689: real time     29.8888

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2539640E-01  (-0.1622547E+00)
 number of electron     762.0000057 magnetization       0.0000000
 augmentation part      -16.2532433 magnetization       0.0001846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68149078
  -Hartree energ DENC   =    -10756.41161728
  -exchange      EXHF   =      2069.63363785
  -V(xc)+E(xc)   XCENC  =      1528.30693433
  PAW double counting   =     61011.62107062   -60403.73583596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.07878116
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23312436 eV

  energy without entropy =    -1021.23312436  energy(sigma->0) =    -1021.23312436
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2832: real time      0.2974
    SETDIJ:  cpu time      3.7051: real time      3.7069
     EDDAV:  cpu time     27.3211: real time     27.3421
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3892: real time     31.4263

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.2560312E-01  (-0.1150469E-01)
 number of electron     762.0000058 magnetization       0.0000000
 augmentation part      -16.2531732 magnetization       0.0003099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68149078
  -Hartree energ DENC   =    -10756.31984859
  -exchange      EXHF   =      2069.62844805
  -V(xc)+E(xc)   XCENC  =      1528.30404077
  PAW double counting   =     61011.84898959   -60403.96272660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.18909792
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25872748 eV

  energy without entropy =    -1021.25872748  energy(sigma->0) =    -1021.25872748
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2953
    SETDIJ:  cpu time      3.7033: real time      3.7047
     EDDAV:  cpu time     27.6592: real time     27.6785
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7211: real time     31.7574

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.1872333E-02  (-0.1034088E-02)
 number of electron     762.0000058 magnetization       0.0000000
 augmentation part      -16.2533463 magnetization       0.0003608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68149078
  -Hartree energ DENC   =    -10756.33618147
  -exchange      EXHF   =      2069.63989857
  -V(xc)+E(xc)   XCENC  =      1528.30544738
  PAW double counting   =     61011.73177182   -60403.84400646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.18899686
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26059981 eV

  energy without entropy =    -1021.26059981  energy(sigma->0) =    -1021.26059981
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2925: real time      0.2955
    SETDIJ:  cpu time      3.7012: real time      3.7033
     EDDAV:  cpu time     28.1068: real time     28.1257
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1794: real time     32.2033

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.7951628E-04  (-0.2147269E-03)
 number of electron     762.0000059 magnetization       0.0000000
 augmentation part      -16.2534488 magnetization       0.0004352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68149078
  -Hartree energ DENC   =    -10756.35296148
  -exchange      EXHF   =      2069.63858491
  -V(xc)+E(xc)   XCENC  =      1528.30627184
  PAW double counting   =     61011.56855587   -60403.67922858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17321007
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26052030 eV

  energy without entropy =    -1021.26052030  energy(sigma->0) =    -1021.26052030
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2825: real time      0.2961
    SETDIJ:  cpu time      3.7004: real time      3.7023
     EDDAV:  cpu time     27.9440: real time     27.9632
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1017: real time      0.1017
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.0309: real time     32.0657

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.3522003E-04  (-0.9048485E-04)
 number of electron     762.0000059 magnetization       0.0000000
 augmentation part      -16.2532966 magnetization       0.0004820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68149078
  -Hartree energ DENC   =    -10756.35115297
  -exchange      EXHF   =      2069.63642134
  -V(xc)+E(xc)   XCENC  =      1528.30631870
  PAW double counting   =     61011.48216564   -60403.59233340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17344205
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26055552 eV

  energy without entropy =    -1021.26055552  energy(sigma->0) =    -1021.26055552
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2956: real time      0.2963
    SETDIJ:  cpu time      3.7070: real time      3.7084
     EDDAV:  cpu time     28.2347: real time     28.2569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0772
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.3165: real time     32.3408

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.1153697E-04  (-0.3229271E-04)
 number of electron     762.0000059 magnetization       0.0000000
 augmentation part      -16.2532103 magnetization       0.0005186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68149078
  -Hartree energ DENC   =    -10756.34973594
  -exchange      EXHF   =      2069.63680655
  -V(xc)+E(xc)   XCENC  =      1528.30632354
  PAW double counting   =     61011.42130899   -60403.53180104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17493639
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26056706 eV

  energy without entropy =    -1021.26056706  energy(sigma->0) =    -1021.26056706
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2953
    SETDIJ:  cpu time      3.7029: real time      3.7049
     EDDAV:  cpu time     28.1600: real time     28.1814
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2220: real time     32.2614

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.9523529E-05  (-0.1276551E-04)
 number of electron     762.0000059 magnetization       0.0000000
 augmentation part      -16.2532796 magnetization       0.0005327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68149078
  -Hartree energ DENC   =    -10756.34883138
  -exchange      EXHF   =      2069.63707721
  -V(xc)+E(xc)   XCENC  =      1528.30624337
  PAW double counting   =     61011.39662216   -60403.50768063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17547452
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26057658 eV

  energy without entropy =    -1021.26057658  energy(sigma->0) =    -1021.26057658
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2840: real time      0.2957
    SETDIJ:  cpu time      3.7004: real time      3.7021
     EDDAV:  cpu time     27.9395: real time     27.9581
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0032: real time     32.0351

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.3621331E-05  (-0.4915675E-05)
 number of electron     762.0000059 magnetization       0.0000000
 augmentation part      -16.2532325 magnetization       0.0005397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68149078
  -Hartree energ DENC   =    -10756.35193361
  -exchange      EXHF   =      2069.63825390
  -V(xc)+E(xc)   XCENC  =      1528.30641742
  PAW double counting   =     61011.37143703   -60403.48269640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17352575
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26058020 eV

  energy without entropy =    -1021.26058020  energy(sigma->0) =    -1021.26058020
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2969
    SETDIJ:  cpu time      3.7090: real time      3.7109
     EDDAV:  cpu time     26.6875: real time     26.7067
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.7548: real time     30.7938

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.2074047E-05  (-0.2188385E-05)
 number of electron     762.0000059 magnetization       0.0000000
 augmentation part      -16.2532907 magnetization       0.0005459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68149078
  -Hartree energ DENC   =    -10756.35072092
  -exchange      EXHF   =      2069.63713471
  -V(xc)+E(xc)   XCENC  =      1528.30626864
  PAW double counting   =     61011.35594489   -60403.46738929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17328753
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26058227 eV

  energy without entropy =    -1021.26058227  energy(sigma->0) =    -1021.26058227
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2809: real time      0.2958
    SETDIJ:  cpu time      3.6967: real time      3.6985
     EDDAV:  cpu time     26.4070: real time     26.4255
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.4636: real time     30.4989

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.1219298E-05  (-0.1106055E-05)
 number of electron     762.0000059 magnetization       0.0000000
 augmentation part      -16.2532853 magnetization       0.0005505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68149078
  -Hartree energ DENC   =    -10756.35021679
  -exchange      EXHF   =      2069.63738975
  -V(xc)+E(xc)   XCENC  =      1528.30626812
  PAW double counting   =     61011.34702936   -60403.45843469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17408646
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26058349 eV

  energy without entropy =    -1021.26058349  energy(sigma->0) =    -1021.26058349
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  11)  ---------------------------------------


    POTLOK:  cpu time      0.2942: real time      0.2945
    SETDIJ:  cpu time      3.7005: real time      3.7023
     EDDAV:  cpu time     25.3650: real time     25.3814
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.3608: real time     29.3793

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.8159309E-06  (-0.5583891E-06)
 number of electron     762.0000059 magnetization       0.0000000
 augmentation part      -16.2532853 magnetization       0.0005505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.68149078
  -Hartree energ DENC   =    -10756.35030779
  -exchange      EXHF   =      2069.63740491
  -V(xc)+E(xc)   XCENC  =      1528.30628046
  PAW double counting   =     61011.33668018   -60403.44805918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17405011
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26058431 eV

  energy without entropy =    -1021.26058431  energy(sigma->0) =    -1021.26058431
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6731       2 -73.6590       3 -73.6754       4 -73.6809       5 -73.7372
       6 -73.6404       7 -73.6657       8 -73.7047       9 -73.5227      10 -73.6461
      11 -73.6999      12 -73.7408      13 -73.6861      14 -73.6093      15 -73.5896
      16 -73.7363      17 -69.8322      18 -73.6519      19 -73.6767      20 -73.5334
      21 -69.8343      22 -73.5971      23 -73.6810      24 -73.7338      25 -73.6218
      26 -73.5919      27 -73.6384      28 -73.6502      29 -73.6648      30 -73.6438
      31 -73.6007      32 -73.6592      33 -61.2871      34 -61.1358      35 -61.3090
      36 -61.1444      37 -61.3732      38 -61.3274      39 -61.1706      40 -61.2266
      41 -61.2745      42 -61.3763      43 -61.2185      44 -61.1676      45 -61.2966
      46 -61.3271      47 -61.1461      48 -61.2150      49 -61.2576      50 -61.2810
      51 -61.2282      52 -61.2124      53 -61.2544      54 -61.3099      55 -61.2210
      56 -61.2090      57 -61.3255      58 -61.3776      59 -61.2568      60 -61.1344
      61 -61.2694      62 -61.2527      63 -61.3251      64 -61.4819      65 -61.2081
      66 -61.2515      67 -61.3324      68 -61.1487      69 -61.2369      70 -61.2964
      71 -61.2553      72 -61.1515      73 -61.1728      74 -61.3341      75 -61.2125
      76 -61.3207      77 -61.2803      78 -61.2041      79 -61.1478      80 -61.0273
      81 -61.2124      82 -61.4874      83 -61.1511      84 -61.2980      85 -61.2995
      86 -61.2487      87 -61.2083      88 -61.2851      89 -61.2094      90 -61.2331
      91 -61.2121      92 -61.2154      93 -61.1745      94 -61.2991      95 -61.2945



 E-fermi :   7.9403     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9402615941

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5295      1.00000
      2     -30.3876      1.00000
      3     -30.3858      1.00000
      4     -30.3788      1.00000
      5     -30.3761      1.00000
      6     -30.3715      1.00000
      7     -30.3415      1.00000
      8     -30.3185      1.00000
      9     -30.3133      1.00000
     10     -30.3121      1.00000
     11     -30.3102      1.00000
     12     -30.3020      1.00000
     13     -30.2990      1.00000
     14     -30.2847      1.00000
     15     -30.2830      1.00000
     16     -30.2748      1.00000
     17     -30.2720      1.00000
     18     -30.2651      1.00000
     19     -30.2598      1.00000
     20     -30.2576      1.00000
     21     -30.2515      1.00000
     22     -30.2252      1.00000
     23     -30.2174      1.00000
     24     -30.2136      1.00000
     25     -30.2064      1.00000
     26     -30.1931      1.00000
     27     -30.1889      1.00000
     28     -30.1841      1.00000
     29     -30.1758      1.00000
     30     -30.1638      1.00000
     31     -28.3575      1.00000
     32     -27.9244      1.00000
     33     -16.1038      1.00000
     34     -16.0434      1.00000
     35     -16.0385      1.00000
     36     -15.7730      1.00000
     37     -15.6939      1.00000
     38     -15.6867      1.00000
     39     -15.6773      1.00000
     40     -15.4093      1.00000
     41     -15.3123      1.00000
     42     -15.2970      1.00000
     43     -15.2837      1.00000
     44     -15.2727      1.00000
     45     -15.2563      1.00000
     46     -15.2496      1.00000
     47     -15.2392      1.00000
     48     -15.2133      1.00000
     49     -15.1796      1.00000
     50     -15.1767      1.00000
     51     -15.1653      1.00000
     52     -15.1619      1.00000
     53     -15.1586      1.00000
     54     -15.1463      1.00000
     55     -15.1402      1.00000
     56     -15.1383      1.00000
     57     -15.1370      1.00000
     58     -15.1333      1.00000
     59     -15.1143      1.00000
     60     -15.1045      1.00000
     61     -15.1007      1.00000
     62     -15.0940      1.00000
     63     -15.0752      1.00000
     64     -15.0182      1.00000
     65     -15.0044      1.00000
     66     -14.9276      1.00000
     67     -14.8944      1.00000
     68     -14.8750      1.00000
     69     -14.5864      1.00000
     70     -14.4453      1.00000
     71     -14.4433      1.00000
     72     -14.4314      1.00000
     73     -14.3736      1.00000
     74     -14.3476      1.00000
     75     -14.3437      1.00000
     76     -14.3150      1.00000
     77     -14.2687      1.00000
     78     -14.2646      1.00000
     79     -14.2591      1.00000
     80     -14.2305      1.00000
     81     -13.8373      1.00000
     82     -13.2825      1.00000
     83     -13.1837      1.00000
     84     -13.1720      1.00000
     85     -13.1569      1.00000
     86     -13.1556      1.00000
     87     -13.1192      1.00000
     88     -13.1147      1.00000
     89     -12.9956      1.00000
     90     -12.7803      1.00000
     91     -12.7745      1.00000
     92     -12.7631      1.00000
     93     -12.7369      1.00000
     94     -12.7347      1.00000
     95     -12.3351      1.00000
     96     -12.0691      1.00000
     97     -12.0632      1.00000
     98     -12.0405      1.00000
     99     -12.0390      1.00000
    100     -12.0346      1.00000
    101     -12.0337      1.00000
    102     -12.0025      1.00000
    103     -11.9802      1.00000
    104     -11.9673      1.00000
    105     -11.9493      1.00000
    106     -11.8970      1.00000
    107     -11.8757      1.00000
    108     -11.7088      1.00000
    109     -11.7015      1.00000
    110     -11.6970      1.00000
    111     -11.6891      1.00000
    112     -11.6779      1.00000
    113     -11.6721      1.00000
    114     -11.6617      1.00000
    115     -11.6606      1.00000
    116     -11.6593      1.00000
    117     -11.6475      1.00000
    118     -11.6370      1.00000
    119     -11.6228      1.00000
    120     -11.6225      1.00000
    121     -11.6134      1.00000
    122     -11.6131      1.00000
    123     -11.6069      1.00000
    124     -11.6053      1.00000
    125     -11.6016      1.00000
    126     -11.5942      1.00000
    127     -11.5935      1.00000
    128     -11.5909      1.00000
    129     -11.5891      1.00000
    130     -11.5872      1.00000
    131     -11.5794      1.00000
    132     -11.5651      1.00000
    133     -11.5613      1.00000
    134     -11.3988      1.00000
    135     -11.3837      1.00000
    136     -11.3478      1.00000
    137     -11.3266      1.00000
    138     -11.0438      1.00000
    139     -10.9965      1.00000
    140     -10.9317      1.00000
    141     -10.9299      1.00000
    142     -10.6877      1.00000
    143     -10.3784      1.00000
    144     -10.0786      1.00000
    145     -10.0726      1.00000
    146     -10.0539      1.00000
    147     -10.0284      1.00000
    148     -10.0162      1.00000
    149      -9.9835      1.00000
    150      -9.9591      1.00000
    151      -9.9361      1.00000
    152      -9.9321      1.00000
    153      -9.9117      1.00000
    154      -9.8477      1.00000
    155      -9.6518      1.00000
    156      -9.6069      1.00000
    157      -9.5721      1.00000
    158      -9.5668      1.00000
    159      -9.5584      1.00000
    160      -9.5184      1.00000
    161      -9.5088      1.00000
    162      -9.4983      1.00000
    163      -9.4954      1.00000
    164      -9.4418      1.00000
    165      -9.4310      1.00000
    166      -9.4293      1.00000
    167      -9.4199      1.00000
    168      -9.3709      1.00000
    169      -9.3678      1.00000
    170      -9.3526      1.00000
    171      -9.2944      1.00000
    172      -9.2890      1.00000
    173      -9.2757      1.00000
    174      -9.2503      1.00000
    175      -9.2409      1.00000
    176      -9.2304      1.00000
    177      -9.2136      1.00000
    178      -9.1654      1.00000
    179      -9.0264      1.00000
    180      -9.0192      1.00000
    181      -9.0101      1.00000
    182      -8.8731      1.00000
    183      -8.8702      1.00000
    184      -8.7880      1.00000
    185      -8.6078      1.00000
    186      -8.4302      1.00000
    187      -8.4109      1.00000
    188      -8.4084      1.00000
    189      -7.7808      1.00000
    190      -7.6761      1.00000
    191      -7.6678      1.00000
    192       0.2622      1.00000
    193       0.2629      1.00000
    194       0.2690      1.00000
    195       0.2694      1.00000
    196       0.2757      1.00000
    197       0.2860      1.00000
    198       1.1692      1.00000
    199       1.1917      1.00000
    200       1.1940      1.00000
    201       1.2012      1.00000
    202       1.2164      1.00000
    203       1.2512      1.00000
    204       1.2528      1.00000
    205       1.2544      1.00000
    206       1.2611      1.00000
    207       1.2625      1.00000
    208       1.2886      1.00000
    209       1.3249      1.00000
    210       1.3263      1.00000
    211       1.3333      1.00000
    212       1.3436      1.00000
    213       1.3445      1.00000
    214       1.3527      1.00000
    215       1.3606      1.00000
    216       1.3746      1.00000
    217       1.3757      1.00000
    218       1.3885      1.00000
    219       1.4052      1.00000
    220       1.4250      1.00000
    221       1.4602      1.00000
    222       1.4626      1.00000
    223       1.4698      1.00000
    224       1.5891      1.00000
    225       1.5935      1.00000
    226       1.6024      1.00000
    227       1.6304      1.00000
    228       1.6312      1.00000
    229       1.6371      1.00000
    230       1.6403      1.00000
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    234       1.6824      1.00000
    235       1.6862      1.00000
    236       1.6954      1.00000
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    238       1.7191      1.00000
    239       1.7211      1.00000
    240       1.7240      1.00000
    241       1.7267      1.00000
    242       1.7446      1.00000
    243       1.7478      1.00000
    244       1.7915      1.00000
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    247       1.8620      1.00000
    248       1.8714      1.00000
    249       1.8988      1.00000
    250       1.9139      1.00000
    251       1.9806      1.00000
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    253       2.0112      1.00000
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    255       2.0285      1.00000
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    276       2.6865      1.00000
    277       2.6965      1.00000
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    280       2.9737      1.00000
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    282       3.0046      1.00000
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    300       3.2843      1.00000
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    382       8.4643      0.00000
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    388       8.5648      0.00000
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    390       8.5713      0.00000
    391       8.5878      0.00000
    392       8.6213      0.00000
    393       8.6298      0.00000
    394       8.6397      0.00000
    395       8.6430      0.00000
    396       8.6430      0.00000
    397       8.6482      0.00000
    398       8.6528      0.00000
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    400       8.6540      0.00000
    401       8.6562      0.00000
    402       8.6591      0.00000
    403       8.6745      0.00000
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    419       8.7765      0.00000
    420       8.7772      0.00000
    421       8.7820      0.00000
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    450       8.9039      0.00000
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    464       8.9846      0.00000
 Fermi energy:         7.9402615941

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5295      1.00000
      2     -30.3876      1.00000
      3     -30.3858      1.00000
      4     -30.3788      1.00000
      5     -30.3762      1.00000
      6     -30.3715      1.00000
      7     -30.3415      1.00000
      8     -30.3186      1.00000
      9     -30.3134      1.00000
     10     -30.3122      1.00000
     11     -30.3100      1.00000
     12     -30.3019      1.00000
     13     -30.2989      1.00000
     14     -30.2847      1.00000
     15     -30.2829      1.00000
     16     -30.2746      1.00000
     17     -30.2709      1.00000
     18     -30.2641      1.00000
     19     -30.2610      1.00000
     20     -30.2578      1.00000
     21     -30.2522      1.00000
     22     -30.2253      1.00000
     23     -30.2176      1.00000
     24     -30.2137      1.00000
     25     -30.2066      1.00000
     26     -30.1919      1.00000
     27     -30.1887      1.00000
     28     -30.1836      1.00000
     29     -30.1772      1.00000
     30     -30.1647      1.00000
     31     -28.3526      1.00000
     32     -27.9289      1.00000
     33     -16.1038      1.00000
     34     -16.0434      1.00000
     35     -16.0385      1.00000
     36     -15.7730      1.00000
     37     -15.6939      1.00000
     38     -15.6867      1.00000
     39     -15.6773      1.00000
     40     -15.4093      1.00000
     41     -15.3122      1.00000
     42     -15.2970      1.00000
     43     -15.2838      1.00000
     44     -15.2725      1.00000
     45     -15.2562      1.00000
     46     -15.2498      1.00000
     47     -15.2392      1.00000
     48     -15.2133      1.00000
     49     -15.1796      1.00000
     50     -15.1767      1.00000
     51     -15.1652      1.00000
     52     -15.1618      1.00000
     53     -15.1586      1.00000
     54     -15.1463      1.00000
     55     -15.1403      1.00000
     56     -15.1382      1.00000
     57     -15.1370      1.00000
     58     -15.1333      1.00000
     59     -15.1143      1.00000
     60     -15.1045      1.00000
     61     -15.1006      1.00000
     62     -15.0940      1.00000
     63     -15.0754      1.00000
     64     -15.0182      1.00000
     65     -15.0043      1.00000
     66     -14.9269      1.00000
     67     -14.8951      1.00000
     68     -14.8750      1.00000
     69     -14.5864      1.00000
     70     -14.4453      1.00000
     71     -14.4432      1.00000
     72     -14.4314      1.00000
     73     -14.3735      1.00000
     74     -14.3475      1.00000
     75     -14.3437      1.00000
     76     -14.3151      1.00000
     77     -14.2689      1.00000
     78     -14.2647      1.00000
     79     -14.2589      1.00000
     80     -14.2306      1.00000
     81     -13.8374      1.00000
     82     -13.2825      1.00000
     83     -13.1837      1.00000
     84     -13.1721      1.00000
     85     -13.1566      1.00000
     86     -13.1559      1.00000
     87     -13.1191      1.00000
     88     -13.1147      1.00000
     89     -12.9957      1.00000
     90     -12.7804      1.00000
     91     -12.7744      1.00000
     92     -12.7632      1.00000
     93     -12.7369      1.00000
     94     -12.7346      1.00000
     95     -12.3351      1.00000
     96     -12.0691      1.00000
     97     -12.0632      1.00000
     98     -12.0400      1.00000
     99     -12.0384      1.00000
    100     -12.0353      1.00000
    101     -12.0341      1.00000
    102     -12.0024      1.00000
    103     -11.9803      1.00000
    104     -11.9673      1.00000
    105     -11.9492      1.00000
    106     -11.8968      1.00000
    107     -11.8757      1.00000
    108     -11.7088      1.00000
    109     -11.7015      1.00000
    110     -11.6969      1.00000
    111     -11.6892      1.00000
    112     -11.6779      1.00000
    113     -11.6721      1.00000
    114     -11.6619      1.00000
    115     -11.6606      1.00000
    116     -11.6593      1.00000
    117     -11.6475      1.00000
    118     -11.6370      1.00000
    119     -11.6228      1.00000
    120     -11.6225      1.00000
    121     -11.6134      1.00000
    122     -11.6131      1.00000
    123     -11.6065      1.00000
    124     -11.6050      1.00000
    125     -11.6016      1.00000
    126     -11.5939      1.00000
    127     -11.5933      1.00000
    128     -11.5913      1.00000
    129     -11.5894      1.00000
    130     -11.5872      1.00000
    131     -11.5797      1.00000
    132     -11.5652      1.00000
    133     -11.5613      1.00000
    134     -11.3989      1.00000
    135     -11.3838      1.00000
    136     -11.3478      1.00000
    137     -11.3260      1.00000
    138     -11.0434      1.00000
    139     -10.9999      1.00000
    140     -10.9315      1.00000
    141     -10.9262      1.00000
    142     -10.6870      1.00000
    143     -10.3791      1.00000
    144     -10.0786      1.00000
    145     -10.0726      1.00000
    146     -10.0539      1.00000
    147     -10.0284      1.00000
    148     -10.0163      1.00000
    149      -9.9839      1.00000
    150      -9.9616      1.00000
    151      -9.9354      1.00000
    152      -9.9331      1.00000
    153      -9.9083      1.00000
    154      -9.8473      1.00000
    155      -9.6524      1.00000
    156      -9.6071      1.00000
    157      -9.5713      1.00000
    158      -9.5668      1.00000
    159      -9.5596      1.00000
    160      -9.5183      1.00000
    161      -9.5088      1.00000
    162      -9.4983      1.00000
    163      -9.4955      1.00000
    164      -9.4408      1.00000
    165      -9.4330      1.00000
    166      -9.4292      1.00000
    167      -9.4191      1.00000
    168      -9.3708      1.00000
    169      -9.3678      1.00000
    170      -9.3526      1.00000
    171      -9.2962      1.00000
    172      -9.2870      1.00000
    173      -9.2758      1.00000
    174      -9.2514      1.00000
    175      -9.2406      1.00000
    176      -9.2291      1.00000
    177      -9.2137      1.00000
    178      -9.1654      1.00000
    179      -9.0253      1.00000
    180      -9.0167      1.00000
    181      -9.0114      1.00000
    182      -8.8743      1.00000
    183      -8.8686      1.00000
    184      -8.7873      1.00000
    185      -8.6086      1.00000
    186      -8.4295      1.00000
    187      -8.4122      1.00000
    188      -8.4100      1.00000
    189      -7.7811      1.00000
    190      -7.6768      1.00000
    191      -7.6679      1.00000
    192       0.2621      1.00000
    193       0.2629      1.00000
    194       0.2690      1.00000
    195       0.2695      1.00000
    196       0.2757      1.00000
    197       0.2860      1.00000
    198       1.1692      1.00000
    199       1.1920      1.00000
    200       1.1936      1.00000
    201       1.2011      1.00000
    202       1.2165      1.00000
    203       1.2512      1.00000
    204       1.2529      1.00000
    205       1.2544      1.00000
    206       1.2611      1.00000
    207       1.2625      1.00000
    208       1.2886      1.00000
    209       1.3249      1.00000
    210       1.3262      1.00000
    211       1.3333      1.00000
    212       1.3436      1.00000
    213       1.3445      1.00000
    214       1.3527      1.00000
    215       1.3606      1.00000
    216       1.3746      1.00000
    217       1.3757      1.00000
    218       1.3885      1.00000
    219       1.4051      1.00000
    220       1.4251      1.00000
    221       1.4603      1.00000
    222       1.4630      1.00000
    223       1.4695      1.00000
    224       1.5891      1.00000
    225       1.5935      1.00000
    226       1.6024      1.00000
    227       1.6306      1.00000
    228       1.6309      1.00000
    229       1.6373      1.00000
    230       1.6401      1.00000
    231       1.6457      1.00000
    232       1.6755      1.00000
    233       1.6776      1.00000
    234       1.6826      1.00000
    235       1.6861      1.00000
    236       1.6954      1.00000
    237       1.6960      1.00000
    238       1.7190      1.00000
    239       1.7214      1.00000
    240       1.7237      1.00000
    241       1.7266      1.00000
    242       1.7446      1.00000
    243       1.7477      1.00000
    244       1.7915      1.00000
    245       1.8172      1.00000
    246       1.8224      1.00000
    247       1.8622      1.00000
    248       1.8713      1.00000
    249       1.8988      1.00000
    250       1.9139      1.00000
    251       1.9807      1.00000
    252       1.9859      1.00000
    253       2.0111      1.00000
    254       2.0168      1.00000
    255       2.0286      1.00000
    256       2.0397      1.00000
    257       2.0971      1.00000
    258       2.1055      1.00000
    259       2.1315      1.00000
    260       2.1521      1.00000
    261       2.1870      1.00000
    262       2.1918      1.00000
    263       2.2421      1.00000
    264       2.2517      1.00000
    265       2.2550      1.00000
    266       2.4904      1.00000
    267       2.4992      1.00000
    268       2.5076      1.00000
    269       2.5119      1.00000
    270       2.5163      1.00000
    271       2.5197      1.00000
    272       2.5419      1.00000
    273       2.5516      1.00000
    274       2.5655      1.00000
    275       2.6657      1.00000
    276       2.6867      1.00000
    277       2.6963      1.00000
    278       2.8856      1.00000
    279       2.9621      1.00000
    280       2.9737      1.00000
    281       2.9762      1.00000
    282       3.0046      1.00000
    283       3.0217      1.00000
    284       3.0355      1.00000
    285       3.0472      1.00000
    286       3.0754      1.00000
    287       3.0868      1.00000
    288       3.1156      1.00000
    289       3.1335      1.00000
    290       3.1347      1.00000
    291       3.1640      1.00000
    292       3.1862      1.00000
    293       3.1957      1.00000
    294       3.2020      1.00000
    295       3.2200      1.00000
    296       3.2384      1.00000
    297       3.2390      1.00000
    298       3.2726      1.00000
    299       3.2798      1.00000
    300       3.2847      1.00000
    301       3.3006      1.00000
    302       3.3095      1.00000
    303       3.3117      1.00000
    304       3.3248      1.00000
    305       3.3287      1.00000
    306       3.3350      1.00000
    307       3.3401      1.00000
    308       3.3653      1.00000
    309       3.3660      1.00000
    310       3.3805      1.00000
    311       3.3828      1.00000
    312       3.3906      1.00000
    313       3.4475      1.00000
    314       3.4526      1.00000
    315       3.4624      1.00000
    316       3.4630      1.00000
    317       3.4715      1.00000
    318       3.5214      1.00000
    319       3.5241      1.00000
    320       3.5332      1.00000
    321       3.5525      1.00000
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    323       3.6035      1.00000
    324       3.6134      1.00000
    325       3.6245      1.00000
    326       3.6295      1.00000
    327       3.6702      1.00000
    328       3.7127      1.00000
    329       3.7259      1.00000
    330       3.7377      1.00000
    331       3.7544      1.00000
    332       3.7920      1.00000
    333       3.7959      1.00000
    334       3.8008      1.00000
    335       3.8427      1.00000
    336       3.8484      1.00000
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    340       3.8812      1.00000
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    344       3.9077      1.00000
    345       3.9106      1.00000
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    348       3.9463      1.00000
    349       3.9490      1.00000
    350       3.9833      1.00000
    351       4.0020      1.00000
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    358       4.3626      1.00000
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    360       4.4055      1.00000
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    375       4.7299      1.00000
    376       4.7427      1.00000
    377       4.7623      1.00000
    378       4.7757      1.00000
    379       4.7816      1.00000
    380       4.7899      1.00000
    381       7.7108      1.00000
    382       8.4643      0.00000
    383       8.4673      0.00000
    384       8.4819      0.00000
    385       8.4938      0.00000
    386       8.5502      0.00000
    387       8.5646      0.00000
    388       8.5654      0.00000
    389       8.5697      0.00000
    390       8.5708      0.00000
    391       8.5878      0.00000
    392       8.6213      0.00000
    393       8.6299      0.00000
    394       8.6395      0.00000
    395       8.6430      0.00000
    396       8.6434      0.00000
    397       8.6493      0.00000
    398       8.6526      0.00000
    399       8.6530      0.00000
    400       8.6547      0.00000
    401       8.6555      0.00000
    402       8.6588      0.00000
    403       8.6756      0.00000
    404       8.6769      0.00000
    405       8.6813      0.00000
    406       8.6839      0.00000
    407       8.6958      0.00000
    408       8.7029      0.00000
    409       8.7116      0.00000
    410       8.7156      0.00000
    411       8.7382      0.00000
    412       8.7460      0.00000
    413       8.7553      0.00000
    414       8.7632      0.00000
    415       8.7685      0.00000
    416       8.7703      0.00000
    417       8.7713      0.00000
    418       8.7738      0.00000
    419       8.7764      0.00000
    420       8.7771      0.00000
    421       8.7820      0.00000
    422       8.7836      0.00000
    423       8.7849      0.00000
    424       8.7856      0.00000
    425       8.7882      0.00000
    426       8.7892      0.00000
    427       8.7914      0.00000
    428       8.7927      0.00000
    429       8.7941      0.00000
    430       8.8005      0.00000
    431       8.8076      0.00000
    432       8.8125      0.00000
    433       8.8198      0.00000
    434       8.8220      0.00000
    435       8.8237      0.00000
    436       8.8312      0.00000
    437       8.8385      0.00000
    438       8.8438      0.00000
    439       8.8549      0.00000
    440       8.8567      0.00000
    441       8.8654      0.00000
    442       8.8661      0.00000
    443       8.8730      0.00000
    444       8.8809      0.00000
    445       8.8817      0.00000
    446       8.8859      0.00000
    447       8.8872      0.00000
    448       8.8878      0.00000
    449       8.8960      0.00000
    450       8.9040      0.00000
    451       8.9042      0.00000
    452       8.9305      0.00000
    453       8.9364      0.00000
    454       8.9512      0.00000
    455       8.9515      0.00000
    456       8.9612      0.00000
    457       8.9621      0.00000
    458       8.9668      0.00000
    459       8.9711      0.00000
    460       8.9745      0.00000
    461       8.9774      0.00000
    462       8.9788      0.00000
    463       8.9822      0.00000
    464       8.9869      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.758 -16.335   0.003   0.002   0.011  -0.002  -0.001  -0.007
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.003  -0.002  10.596   0.002  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.002  10.597  -0.001  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.001  10.596   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.001
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.758 -16.335   0.003   0.002   0.011  -0.002  -0.001  -0.007
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.003  -0.002  10.596   0.002  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.002  10.597  -0.001  -0.001  -5.316   0.002
  0.011  -0.005  -0.002  -0.001  10.596   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.316   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.001
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004  -0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.002   0.001   0.010  -0.001  -0.000  -0.003  -0.013   0.016   0.001  -0.009   0.001  -0.002   0.004   0.000
  0.000   0.002   2.060   0.001  -0.000  -0.082  -0.000   0.000   0.005   0.003   0.001   0.001   0.001  -0.000   0.000   0.000
  0.000   0.001   0.001   2.060  -0.000  -0.000  -0.082   0.000   0.001   0.003  -0.002   0.006  -0.001   0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.082   0.000   0.000   0.018  -0.000  -0.000  -0.001   0.001  -0.003   0.000  -0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.013   0.005   0.001   0.002  -0.003  -0.000  -0.001   0.769  -0.007   0.001   0.018   0.002   0.151  -0.001   0.000
  0.000   0.016   0.003   0.003   0.000  -0.001  -0.001  -0.000  -0.007   0.767  -0.002  -0.012  -0.002  -0.001   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.001  -0.002   0.265  -0.005  -0.001   0.000  -0.000   0.047
  0.000  -0.009   0.001   0.006   0.000  -0.000  -0.003  -0.000   0.018  -0.012  -0.005   0.770   0.001   0.004  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.002  -0.002  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.151  -0.001   0.000   0.004   0.001   0.031  -0.000   0.000
  0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.004  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.047   0.000  -0.000  -0.000
  0.000   0.030   0.254   0.008  -0.006  -0.162  -0.006   0.003   0.035   0.010  -0.003  -0.010   0.013   0.006   0.001  -0.000
 -0.000   0.010  -0.004  -0.008   0.013   0.004   0.008  -0.017   0.034   0.096   0.014   0.047  -0.018   0.007   0.019   0.003
 -0.002   0.021   0.189  -0.006   0.001  -0.125  -0.004   0.002   0.029  -0.017   0.016   0.014   0.002   0.005  -0.004   0.002
  0.002  -0.029  -0.006  -0.314   0.000   0.010   0.204   0.000   0.003  -0.007   0.012  -0.042   0.005   0.001  -0.001   0.002
 -0.001   0.041   0.000  -0.015   0.188   0.002   0.007  -0.126   0.017   0.015   0.030  -0.017   0.003   0.004   0.003   0.005
  0.003  -0.006   0.007   0.007  -0.004   0.001  -0.001  -0.000  -0.015   0.021   0.003   0.005   0.010  -0.003   0.004   0.000
 -0.000  -0.043   0.011   0.001  -0.240  -0.006  -0.002   0.160   0.004  -0.015   0.006  -0.015   0.021   0.001  -0.003   0.001
 -0.000  -0.034  -0.320  -0.009   0.008   0.185   0.007  -0.003  -0.040  -0.012   0.004   0.011  -0.015  -0.007  -0.002   0.001
  0.000  -0.012   0.007   0.012  -0.017  -0.005  -0.009   0.019  -0.038  -0.107  -0.015  -0.053   0.019  -0.007  -0.021  -0.003
  0.003  -0.023  -0.240   0.006   0.000   0.143   0.004  -0.002  -0.034   0.018  -0.018  -0.015  -0.003  -0.006   0.004  -0.003
 -0.002   0.033   0.009   0.397  -0.001  -0.011  -0.232   0.000  -0.003   0.009  -0.014   0.048  -0.006  -0.001   0.001  -0.002
  0.001  -0.046   0.001   0.019  -0.239  -0.003  -0.008   0.143  -0.019  -0.016  -0.033   0.019  -0.004  -0.004  -0.003  -0.006
 -0.004   0.006  -0.007  -0.008   0.005  -0.001   0.001   0.000   0.016  -0.023  -0.003  -0.005  -0.011   0.004  -0.005  -0.000
 -0.000   0.049  -0.015  -0.002   0.306   0.007   0.003  -0.183  -0.004   0.017  -0.007   0.017  -0.024  -0.001   0.003  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.032   5.847   0.951   0.785   9.615
    3        2.032   5.847   0.949   0.784   9.611
    4        2.031   5.846   0.940   0.779   9.597
    5        2.030   5.844   0.929   0.773   9.576
    6        2.031   5.845   0.939   0.779   9.595
    7        2.031   5.846   0.940   0.779   9.597
    8        2.031   5.844   0.939   0.780   9.594
    9        2.042   5.840   1.025   0.813   9.719
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.940   0.781   9.596
   12        2.030   5.844   0.929   0.773   9.576
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.948   0.786   9.613
   16        2.030   5.844   0.929   0.774   9.576
   17        2.073   5.814   0.737   1.177   9.801
   18        2.030   5.845   0.935   0.776   9.586
   19        2.032   5.847   0.949   0.784   9.612
   20        2.042   5.839   1.023   0.812   9.717
   21        2.073   5.814   0.737   1.178   9.801
   22        2.032   5.847   0.948   0.786   9.613
   23        2.032   5.847   0.948   0.783   9.610
   24        2.030   5.844   0.930   0.774   9.577
   25        2.032   5.846   0.945   0.784   9.607
   26        2.032   5.847   0.948   0.786   9.613
   27        2.031   5.845   0.940   0.780   9.596
   28        2.030   5.845   0.935   0.777   9.587
   29        2.032   5.847   0.950   0.785   9.614
   30        2.031   5.845   0.939   0.779   9.594
   31        2.032   5.847   0.947   0.786   9.612
   32        2.031   5.846   0.941   0.780   9.599
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.093
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.087
   39        1.577   3.512   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.512   0.000   0.000   5.090
   45        1.577   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.086
   47        1.578   3.515   0.000   0.000   5.093
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.501   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.503   0.000   0.000   5.079
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.079
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.497   0.000   0.000   5.071
   73        1.576   3.506   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.577   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.081
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.509   0.000   0.000   5.084
   81        1.577   3.505   0.000   0.000   5.082
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.576   3.504   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.081
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.505   0.000   0.000   5.082
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.507   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.885  25.840 628.122



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7        0.000  -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9       -0.000  -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.883  -0.891
   18        0.000   0.000   0.000  -0.000  -0.000
   19        0.000  -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.018   0.884   0.892
   22       -0.000  -0.000   0.001   0.010   0.011
   23       -0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28        0.000   0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32        0.000  -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000   0.000   0.000   0.000
   34        0.000   0.004   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000   0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000   0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61        0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000   0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.001   0.000

    CHARGE:  cpu time      0.0770: real time      0.0771
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     55.2625: real time     55.2918
    FORNL :  cpu time      0.6453: real time      0.6461
    STRESS:  cpu time      1.9493: real time      1.9508
    FORCOR:  cpu time      0.2768: real time      0.2775
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.89909-18365.29295-18354.89017    -4.83525     2.68971    -8.24485
  Hartree  3586.05326  3584.14610  3586.15093    -2.17338     1.06369     5.06990
  E(xc)   -2770.20350 -2770.22297 -2770.20333    -0.01103     0.00688    -0.12674
  Local   -1464.72619 -1451.83418 -1464.82762     7.00288    -3.67775     1.24436
  n-local   724.61243   725.03723   724.62688     0.16827    -0.15036     1.45729
  augment  -572.52136  -572.91573  -572.52799     0.02206    -0.03273     1.56381
  Kinetic 15511.37891 15510.48046 15511.38695    -0.21690     0.07668    -1.34802
  Fock     -982.52252  -981.63702  -982.51691     0.08190    -0.04724    -1.86568
  -------------------------------------------------------------------------------------
  Total      37.34403    37.93303    37.37084     0.03855    -0.07113    -2.24993
  in kB      48.41361    49.17720    48.44837     0.04997    -0.09221    -2.91685
  external pressure =       48.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.226E+01 -.138E+02 -.124E+02   -.268E+01 0.136E+02 0.123E+02   0.320E+00 0.114E+00 0.616E-01   -.109E-03 -.164E-04 -.522E-03
   0.113E+02 0.787E-01 -.112E+02   -.112E+02 0.454E+00 0.112E+02   -.354E-01 -.413E+00 0.242E-01   -.466E-03 0.155E-03 -.387E-03
   0.125E+02 -.137E+02 -.259E+01   -.124E+02 0.136E+02 0.299E+01   -.679E-01 0.995E-01 -.308E+00   -.499E-03 0.291E-03 -.935E-04
   -.503E+01 -.692E+01 -.566E+01   0.506E+01 0.671E+01 0.566E+01   -.248E-01 0.151E+00 0.110E-01   0.605E-04 0.550E-03 -.512E-03
   -.378E+02 -.386E+02 -.455E+02   0.370E+02 0.385E+02 0.452E+02   0.560E+00 0.604E-01 0.257E+00   0.649E-03 0.332E-03 -.222E-03
   0.416E+02 0.400E+02 -.421E+02   -.413E+02 -.390E+02 0.418E+02   -.214E+00 -.743E+00 0.155E+00   -.918E-04 -.177E-03 -.151E-03
   0.500E+01 0.322E+01 -.485E+01   -.498E+01 -.340E+01 0.483E+01   -.141E-01 0.139E+00 0.196E-01   -.655E-03 -.111E-03 -.524E-03
   -.421E+02 -.470E+02 -.409E+02   0.413E+02 0.460E+02 0.402E+02   0.604E+00 0.742E+00 0.574E+00   0.715E-03 0.171E-03 0.323E-03
   0.118E+03 -.112E+03 -.118E+03   -.116E+03 0.111E+03 0.117E+03   -.106E+01 0.814E+00 0.108E+01   -.167E-06 -.992E-05 -.488E-04
   0.422E+02 0.402E+02 -.417E+02   -.420E+02 -.393E+02 0.414E+02   -.157E+00 -.745E+00 0.228E+00   -.732E-03 -.341E-03 0.750E-04
   0.412E+02 -.466E+02 0.420E+02   -.405E+02 0.457E+02 -.412E+02   -.581E+00 0.712E+00 -.603E+00   -.274E-03 -.239E-03 0.167E-03
   0.455E+02 -.384E+02 0.378E+02   -.452E+02 0.383E+02 -.371E+02   -.238E+00 0.527E-01 -.570E+00   -.730E-03 0.255E-03 0.124E-03
   0.571E+01 -.661E+01 0.514E+01   -.570E+01 0.640E+01 -.515E+01   -.103E-01 0.147E+00 0.177E-01   -.551E-03 0.210E-04 -.195E-03
   -.192E+02 0.223E+01 -.194E+02   0.195E+02 -.250E+01 0.198E+02   -.221E+00 0.205E+00 -.229E+00   0.131E-03 -.208E-03 -.315E-03
   0.728E+00 0.171E+02 -.190E+02   -.304E+00 -.175E+02 0.193E+02   -.334E+00 0.313E+00 -.262E+00   0.739E-03 -.243E-03 -.270E-03
   -.450E+02 -.388E+02 -.376E+02   0.447E+02 0.387E+02 0.369E+02   0.228E+00 0.629E-01 0.555E+00   -.131E-03 0.670E-04 0.144E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.115E+03   0.216E+00 -.290E+00 0.198E+00   -.939E-04 -.468E-03 -.502E-03
   0.385E+02 0.409E+02 -.384E+02   -.383E+02 -.414E+02 0.381E+02   -.158E+00 0.348E+00 0.162E+00   -.178E-04 -.268E-03 0.363E-03
   -.132E+02 -.146E+02 0.146E+01   0.130E+02 0.144E+02 -.190E+01   0.848E-01 0.129E+00 0.337E+00   0.137E-03 0.136E-03 0.337E-03
   -.119E+03 -.114E+03 0.118E+03   0.117E+03 0.113E+03 -.116E+03   0.111E+01 0.874E+00 -.108E+01   0.379E-03 -.265E-03 0.436E-03
   0.115E+03 0.116E+03 0.115E+03   -.116E+03 -.116E+03 -.115E+03   -.206E+00 -.324E+00 -.213E+00   -.240E-03 0.280E-03 0.529E-03
   0.186E+02 0.169E+02 -.132E+01   -.189E+02 -.173E+02 0.855E+00   0.266E+00 0.315E+00 0.349E+00   -.822E-03 -.778E-04 0.575E-03
   -.140E+01 -.142E+02 0.130E+02   0.184E+01 0.141E+02 -.129E+02   -.337E+00 0.112E+00 -.805E-01   0.594E-03 0.117E-03 -.277E-03
   0.379E+02 -.387E+02 0.450E+02   -.372E+02 0.386E+02 -.447E+02   -.563E+00 0.558E-01 -.234E+00   -.158E-03 0.297E-03 -.151E-03
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   0.261E+02 -.142E+02 -.269E+02   -.260E+02 0.153E+02 0.269E+02   -.954E-01 -.104E+01 0.576E-01   -.392E-03 -.117E-03 0.199E-03
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   0.203E+02 -.194E+02 -.795E+02   -.216E+02 0.206E+02 0.795E+02   0.112E+01 -.989E+00 -.423E-01   0.175E-03 -.135E-06 -.124E-03
   0.177E+02 0.132E+02 -.178E+02   -.178E+02 -.128E+02 0.178E+02   0.562E-01 -.374E+00 -.265E-01   -.392E-03 -.510E-03 -.621E-04
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   0.970E-01 -.730E+02 0.194E-02   -.101E+00 0.722E+02 -.109E-01   -.450E-03 0.780E+00 0.178E-01   -.112E-03 -.436E-03 0.181E-03
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   0.145E+02 0.168E+02 0.153E+02   -.138E+02 -.163E+02 -.146E+02   -.644E+00 -.466E+00 -.561E+00   -.761E-04 0.152E-03 0.291E-03
   0.124E+01 0.248E+01 -.117E+01   -.129E+01 -.276E+01 0.156E+01   0.219E-01 0.216E+00 -.333E+00   -.147E-03 0.111E-03 -.665E-04
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   0.176E+02 -.261E+01 0.242E+01   -.178E+02 0.272E+01 -.231E+01   0.181E+00 -.112E+00 -.903E-01   -.141E-03 0.110E-03 0.964E-04
   0.369E+00 0.247E+01 0.447E+00   -.350E+00 -.245E+01 -.480E+00   -.389E-01 -.446E-01 0.928E-02   -.122E-03 0.530E-04 -.126E-03
   -.186E+02 0.222E+01 0.185E+01   0.189E+02 -.228E+01 -.196E+01   -.197E+00 0.526E-01 0.112E+00   0.203E-03 -.519E-04 0.518E-03
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   -.230E+01 0.203E+01 0.182E+02   0.245E+01 -.204E+01 -.184E+02   -.153E+00 -.346E-02 0.191E+00   0.238E-03 -.277E-03 0.137E-03
   -.174E+02 -.179E+01 -.225E+01   0.175E+02 0.184E+01 0.217E+01   -.124E+00 -.676E-01 0.541E-01   0.149E-03 0.121E-03 -.239E-03
   -.465E+00 0.167E+02 0.665E+00   0.475E+00 -.166E+02 -.723E+00   -.165E-01 -.266E-01 0.454E-01   0.493E-03 0.687E-05 -.118E-03
   -.156E+01 0.215E+01 0.168E+01   0.201E+01 -.236E+01 -.178E+01   -.390E+00 0.157E+00 0.754E-01   -.202E-03 0.649E-04 -.332E-03
   0.374E+00 0.199E+01 -.114E+01   -.692E+00 -.224E+01 0.122E+01   0.270E+00 0.211E+00 -.799E-01   0.386E-03 0.160E-03 -.200E-03
 -----------------------------------------------------------------------------------------------
   -.738E-01 -.393E+01 -.976E-02   0.288E-12 -.643E-12 -.964E-13   -.732E-01 0.125E+01 0.122E+00   -.107E-02 -.145E-04 -.888E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37478      0.01134     -0.03203        -0.011013     -0.002861      0.007686
      8.07690      2.71850     -0.03189         0.013692      0.004057     -0.010649
      8.07696      0.01268      2.67099         0.007604     -0.009469      0.001164
      0.01487      0.02761     10.72566        -0.007521     -0.015823      0.003462
      2.69048      2.71670     -0.00026         0.005732      0.007293     -0.002786
      5.37879      5.40594     -0.00281        -0.002492     -0.006390     -0.015866
      8.05794      8.07010     10.72236         0.009853      0.003453      0.007233
      2.68534      0.04995      2.66736         0.004503     -0.002069     -0.010037
      5.47744      2.63778      2.56598        -0.004465      0.003214      0.009837
      8.05247      5.40530      2.66878         0.023684      0.002872     -0.008604
      5.37941      0.05220      5.35963        -0.005331      0.000331     -0.000840
      8.04662      2.71881      5.35414         0.011308      0.005828     -0.003831
      8.05271      0.02952      8.02997        -0.000983     -0.014283      0.016803
      0.00448      5.39408     -0.01117         0.007508      0.004384      0.011101
      2.69968      8.08371     -0.01120        -0.011570      0.004743      0.007977
      0.01627      2.71639      2.67269        -0.004977      0.016481     -0.003047
      2.63297      5.48163      2.62227        -0.008576      0.005390     -0.030132
      5.37925      8.09056      2.67206        -0.016394      0.007936     -0.018543
     -0.01156      0.01266      5.35401        -0.007046     -0.001825     -0.009627
      2.58770      2.63790      5.45988         0.001245      0.016497     -0.001517
      5.43002      5.48267      5.41651         0.001539     -0.015823      0.000856
      8.06085      8.08583      5.35022         0.013702      0.014572     -0.011895
      2.69246      0.01190      8.05896         0.004147      0.002485      0.010430
      5.37477      2.71765      8.02995        -0.015219      0.015677      0.007876
      8.06062      5.39706      8.04525         0.000967     -0.029312     -0.001648
      0.00309      8.08493      2.68294         0.008629     -0.003947     -0.010228
      0.00933      5.40669      5.36505         0.001612     -0.001886     -0.014739
      2.68703      8.09149      5.36385        -0.015225     -0.003094     -0.016754
     -0.01194      2.72031      8.05778        -0.004662     -0.006720      0.010053
      2.68396      5.40560      8.03938         0.003597     -0.001697      0.019744
      5.36685      8.08528      8.04524        -0.011087      0.010242      0.012860
      0.00815      8.07111      8.04145         0.004575     -0.006898      0.009683
      9.39723      4.04733      4.01304        -0.008360     -0.006043      0.010352
      1.28356      6.79868      4.05761         0.000176      0.009441      0.008340
      1.30963      4.03755      6.73842        -0.010733     -0.004606      0.022872
      6.78397      6.79696      3.97982        -0.008287      0.006096     -0.006594
      9.39811      9.41696      4.01295        -0.007505     -0.005188      0.009139
      1.32938      1.33954      4.04077         0.000592      0.001071      0.007318
      6.76524      4.03202      6.74600         0.003689     -0.003627     -0.010898
      9.41327      6.73398      6.69922        -0.006546     -0.004866      0.001811
      1.34582      9.40703      6.70272         0.006992      0.005112     -0.001196
      9.40019      4.05443      9.37798        -0.016298     -0.012642     -0.000919
      1.35369      6.73222      9.36523        -0.008987     -0.005916     -0.002170
      1.30120      4.03006      1.28622         0.005762     -0.005634      0.002115
      4.03040      9.53201      4.01749         0.003348     -0.003807      0.006407
      6.73532      1.33957      3.97968         0.016140     -0.003210      0.014329
      3.98958      6.79817      6.76941         0.010244      0.009728     -0.013060
      6.70866      9.46062      6.68824         0.005179     -0.014509      0.010801
      9.36989      1.37476      6.69297         0.007345     -0.009552     -0.004939
      4.03242      4.04663      9.38639        -0.008284     -0.011964      0.003170
      6.71389      6.73010      9.40389         0.003640      0.009162     -0.019360
      9.39934      9.42303      9.37777        -0.004981     -0.014227      0.004394
      1.35302      1.37115      9.40754         0.000390     -0.010051     -0.014870
      6.75464      4.03666      1.28956         0.020095      0.004812     -0.006993
      9.37755      6.72888      1.33925         0.007845      0.005194     -0.010765
      1.35838      9.45623      1.34056        -0.007422      0.015938     -0.003104
      4.00405      1.33938      6.71530        -0.000187     -0.001435      0.001181
      4.03234      9.41510      9.38203         0.007916     -0.000157     -0.005542
      6.71417      1.37228      9.34832        -0.002609     -0.007007      0.011073
      4.07102      6.79623      1.27118         0.002807      0.011233     -0.009609
      6.72065      9.40947      1.32720        -0.007683     -0.007541      0.005379
      9.42291      1.37121      1.33244         0.007273     -0.001600      0.003872
      4.06101      1.33738      1.30691         0.000881      0.009279      0.004795
      6.74959      1.34712      1.29119        -0.008939     -0.001712      0.014242
      9.39783      4.04863      1.33393        -0.005904     -0.000694      0.004775
      9.39819      1.36618      4.01419        -0.003134      0.001681      0.001625
      1.37315      1.38547      1.35577        -0.005878     -0.006586     -0.005406
      4.08363      4.01752      1.45213         0.015876     -0.018590     -0.009840
      6.71186      6.71917      1.33711         0.012989      0.002791     -0.009572
      9.40254      9.41612      1.32841        -0.002219      0.004068     -0.000322
      4.03219      1.65983      4.01233         0.000870      0.014094      0.013399
      6.59920      4.01728      3.96055         0.002474      0.003403      0.002372
      9.39802      6.72207      4.02018        -0.010674      0.009217     -0.001360
      6.68731      1.38834      6.66692         0.027618     -0.003831      0.017910
      9.39784      4.05328      6.69029         0.004685     -0.006261      0.020571
      9.39971      1.37060      9.37819         0.000260     -0.015775     -0.000971
      1.30553      6.79235      1.29289        -0.000363     -0.003031      0.007461
      4.03231      9.43334      1.33547         0.010647      0.014882     -0.004647
      1.46098      4.01586      4.07046         0.008464      0.001267      0.003507
      4.03208      6.78648      4.02113         0.017956     -0.002293     -0.009392
      6.71305      9.43428      4.01690        -0.001902      0.014542     -0.005767
      1.31565      1.34780      6.72990         0.003647     -0.005645      0.002818
      3.98128      4.01589      6.59228        -0.010891      0.005972     -0.017555
      6.75354      6.79459      6.74449         0.009477      0.002691     -0.010748
      9.39825      9.41984      6.69619        -0.013522     -0.010771      0.003218
      4.03305      1.36541      9.37812         0.000532      0.004204      0.000857
      6.71024      4.04978      9.37987         0.005238      0.002170      0.008336
      9.40210      6.73948      9.38696        -0.021788     -0.023594     -0.020599
      1.35136      9.43527      4.01142        -0.001968      0.012030      0.022828
      1.34574      6.71652      6.70045        -0.006224      0.026923      0.016984
      4.03814      9.43610      6.69653        -0.011468      0.000525      0.000375
      1.35370      4.04977      9.38323        -0.011269     -0.005271     -0.011951
      4.03229      6.72039      9.38612         0.003348      0.018656     -0.005513
      6.71795      9.41683      9.37716        -0.007251     -0.004252     -0.006114
      1.34949      9.41579      9.38504        -0.010450      0.012350     -0.004870
 -----------------------------------------------------------------------------------
    total drift:                               -0.094537     -0.641149      0.135496


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26058431 eV

  energy  without entropy=    -1021.26058431  energy(sigma->0) =    -1021.26058431

 d Force = 0.2031443E-02[ 0.738E-03, 0.333E-02]  d Energy = 0.2063101E-02-0.317E-04
 d Force =-0.7639811E+00[-0.790E+00,-0.738E+00]  d Ewald  =-0.7639818E+00 0.702E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9718: real time      3.9734


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002063  1 .order   -0.002031   -0.003325   -0.000738
  (g-gl).g = 0.271E-02      g.g   = 0.299E-02  gl.gl    = 0.636E-02
 g(Force)  = 0.299E-02   g(Stress)= 0.000E+00 ortho     = 0.699E-04
 gamma     =   0.42669
 trial     =   1.10261
 opt step  =   1.39031  (harmonic =   1.41693) maximal distance =0.00457374
 next E    = -1021.260681   (d E  =  -0.00216)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0270: real time      0.0584
    FEWALD:  cpu time      0.0041: real time      0.0041

 real space projection operators:
  total allocation   :      64490.69 KBytes
  max/ min on nodes  :       4795.00       3674.19

    ORTHCH:  cpu time      0.2130: real time      0.2130
     LOOP+:  cpu time    410.5241: real time    410.9484


--------------------------------------- Ionic step       49  -------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2681: real time      0.2681
    SETDIJ:  cpu time      3.7036: real time      3.7054
     EDDAV:  cpu time     26.0318: real time     26.0496
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     30.0822: real time     30.1019

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1769245E-02  (-0.1104101E-01)
 number of electron     762.0000060 magnetization       0.0000000
 augmentation part      -16.2533473 magnetization       0.0004868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.47366253
  -Hartree energ DENC   =    -10756.55363287
  -exchange      EXHF   =      2069.63688912
  -V(xc)+E(xc)   XCENC  =      1528.30634530
  PAW double counting   =     61011.33178566   -60403.44310610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17639083
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25881425 eV

  energy without entropy =    -1021.25881425  energy(sigma->0) =    -1021.25881425
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2969
    SETDIJ:  cpu time      3.7130: real time      3.7147
     EDDAV:  cpu time     27.4228: real time     27.4405
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.4941: real time     31.5311

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.1745193E-02  (-0.7870456E-03)
 number of electron     762.0000060 magnetization       0.0000000
 augmentation part      -16.2533748 magnetization       0.0005188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.47366253
  -Hartree energ DENC   =    -10756.53839967
  -exchange      EXHF   =      2069.63606065
  -V(xc)+E(xc)   XCENC  =      1528.30603485
  PAW double counting   =     61011.34679301   -60403.45804310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19230065
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26055944 eV

  energy without entropy =    -1021.26055944  energy(sigma->0) =    -1021.26055944
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2819: real time      0.2954
    SETDIJ:  cpu time      3.6979: real time      3.6990
     EDDAV:  cpu time     27.7513: real time     27.7698
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8100: real time     31.8432

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.1318080E-03  (-0.7524343E-04)
 number of electron     762.0000060 magnetization       0.0000000
 augmentation part      -16.2534905 magnetization       0.0005335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.47366253
  -Hartree energ DENC   =    -10756.53652799
  -exchange      EXHF   =      2069.63675550
  -V(xc)+E(xc)   XCENC  =      1528.30601407
  PAW double counting   =     61011.32516480   -60403.43616971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19522338
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26069125 eV

  energy without entropy =    -1021.26069125  energy(sigma->0) =    -1021.26069125
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2965
    SETDIJ:  cpu time      3.7018: real time      3.7033
     EDDAV:  cpu time     28.1584: real time     28.1771
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2195: real time     32.2561

 eigenvalue-minimisations  :  3592
 total energy-change (2. order) : 0.3340307E-05  (-0.1681118E-04)
 number of electron     762.0000060 magnetization       0.0000000
 augmentation part      -16.2535302 magnetization       0.0005490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.47366253
  -Hartree energ DENC   =    -10756.53817616
  -exchange      EXHF   =      2069.63696622
  -V(xc)+E(xc)   XCENC  =      1528.30611668
  PAW double counting   =     61011.29880297   -60403.40932835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19436473
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26068791 eV

  energy without entropy =    -1021.26068791  energy(sigma->0) =    -1021.26068791
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2827: real time      0.2973
    SETDIJ:  cpu time      3.7265: real time      3.7283
     EDDAV:  cpu time     27.9535: real time     27.9723
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     32.0426: real time     32.0778

 eigenvalue-minimisations  :  3432
 total energy-change (2. order) :-0.3916576E-05  (-0.7096842E-05)
 number of electron     762.0000061 magnetization       0.0000000
 augmentation part      -16.2534699 magnetization       0.0005634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.47366253
  -Hartree energ DENC   =    -10756.53768805
  -exchange      EXHF   =      2069.63681522
  -V(xc)+E(xc)   XCENC  =      1528.30616033
  PAW double counting   =     61011.28492970   -60403.39517819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19502630
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26069183 eV

  energy without entropy =    -1021.26069183  energy(sigma->0) =    -1021.26069183
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2953: real time      0.2954
    SETDIJ:  cpu time      3.7010: real time      3.7029
     EDDAV:  cpu time     27.9973: real time     28.0177
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.0722: real time     32.0947

 eigenvalue-minimisations  :  3456
 total energy-change (2. order) :-0.1609341E-05  (-0.2748985E-05)
 number of electron     762.0000061 magnetization       0.0000000
 augmentation part      -16.2534483 magnetization       0.0005736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.47366253
  -Hartree energ DENC   =    -10756.53636646
  -exchange      EXHF   =      2069.63657791
  -V(xc)+E(xc)   XCENC  =      1528.30610616
  PAW double counting   =     61011.27638951   -60403.38668569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19601032
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26069343 eV

  energy without entropy =    -1021.26069343  energy(sigma->0) =    -1021.26069343
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2832: real time      0.2960
    SETDIJ:  cpu time      3.7027: real time      3.7045
     EDDAV:  cpu time     26.3748: real time     26.3923
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.4395: real time     30.4716

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.1143178E-05  (-0.1064617E-05)
 number of electron     762.0000061 magnetization       0.0000000
 augmentation part      -16.2534514 magnetization       0.0005749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.47366253
  -Hartree energ DENC   =    -10756.53625356
  -exchange      EXHF   =      2069.63686590
  -V(xc)+E(xc)   XCENC  =      1528.30610696
  PAW double counting   =     61011.27309506   -60403.38351473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19628967
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26069458 eV

  energy without entropy =    -1021.26069458  energy(sigma->0) =    -1021.26069458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2808: real time      0.2947
    SETDIJ:  cpu time      3.6913: real time      3.6927
     EDDAV:  cpu time     25.4141: real time     25.4314
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.3874: real time     29.4199

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.6879695E-06  (-0.5251212E-06)
 number of electron     762.0000061 magnetization       0.0000000
 augmentation part      -16.2534514 magnetization       0.0005749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.47366253
  -Hartree energ DENC   =    -10756.53638223
  -exchange      EXHF   =      2069.63697274
  -V(xc)+E(xc)   XCENC  =      1528.30611918
  PAW double counting   =     61011.27019310   -60403.38068551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19620800
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26069527 eV

  energy without entropy =    -1021.26069527  energy(sigma->0) =    -1021.26069527
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6738       2 -73.6603       3 -73.6764       4 -73.6822       5 -73.7352
       6 -73.6403       7 -73.6643       8 -73.7035       9 -73.5240      10 -73.6452
      11 -73.7012      12 -73.7400      13 -73.6879      14 -73.6070      15 -73.5889
      16 -73.7347      17 -69.8310      18 -73.6501      19 -73.6782      20 -73.5358
      21 -69.8345      22 -73.5989      23 -73.6825      24 -73.7327      25 -73.6225
      26 -73.5897      27 -73.6383      28 -73.6503      29 -73.6663      30 -73.6429
      31 -73.6018      32 -73.6601      33 -61.2843      34 -61.1343      35 -61.3106
      36 -61.1441      37 -61.3740      38 -61.3291      39 -61.1675      40 -61.2286
      41 -61.2776      42 -61.3761      43 -61.2177      44 -61.1641      45 -61.2941
      46 -61.3293      47 -61.1453      48 -61.2169      49 -61.2605      50 -61.2772
      51 -61.2290      52 -61.2135      53 -61.2565      54 -61.3113      55 -61.2183
      56 -61.2074      57 -61.3277      58 -61.3784      59 -61.2582      60 -61.1322
      61 -61.2690      62 -61.2543      63 -61.3249      64 -61.4853      65 -61.2069
      66 -61.2523      67 -61.3336      68 -61.1465      69 -61.2358      70 -61.2950
      71 -61.2569      72 -61.1515      73 -61.1722      74 -61.3355      75 -61.2119
      76 -61.3232      77 -61.2766      78 -61.2019      79 -61.1461      80 -61.0253
      81 -61.2128      82 -61.4919      83 -61.1496      84 -61.2978      85 -61.3019
      86 -61.2479      87 -61.2077      88 -61.2862      89 -61.2085      90 -61.2352
      91 -61.2139      92 -61.2128      93 -61.1732      94 -61.2999      95 -61.2962



 E-fermi :   7.9617     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9400111259

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5298      1.00000
      2     -30.3873      1.00000
      3     -30.3854      1.00000
      4     -30.3784      1.00000
      5     -30.3770      1.00000
      6     -30.3716      1.00000
      7     -30.3420      1.00000
      8     -30.3179      1.00000
      9     -30.3140      1.00000
     10     -30.3125      1.00000
     11     -30.3112      1.00000
     12     -30.3020      1.00000
     13     -30.2992      1.00000
     14     -30.2849      1.00000
     15     -30.2834      1.00000
     16     -30.2747      1.00000
     17     -30.2720      1.00000
     18     -30.2656      1.00000
     19     -30.2595      1.00000
     20     -30.2572      1.00000
     21     -30.2507      1.00000
     22     -30.2260      1.00000
     23     -30.2173      1.00000
     24     -30.2143      1.00000
     25     -30.2067      1.00000
     26     -30.1935      1.00000
     27     -30.1892      1.00000
     28     -30.1842      1.00000
     29     -30.1748      1.00000
     30     -30.1632      1.00000
     31     -28.3572      1.00000
     32     -27.9228      1.00000
     33     -16.1044      1.00000
     34     -16.0438      1.00000
     35     -16.0388      1.00000
     36     -15.7734      1.00000
     37     -15.6939      1.00000
     38     -15.6871      1.00000
     39     -15.6779      1.00000
     40     -15.4127      1.00000
     41     -15.3128      1.00000
     42     -15.2974      1.00000
     43     -15.2846      1.00000
     44     -15.2728      1.00000
     45     -15.2572      1.00000
     46     -15.2504      1.00000
     47     -15.2396      1.00000
     48     -15.2131      1.00000
     49     -15.1801      1.00000
     50     -15.1773      1.00000
     51     -15.1651      1.00000
     52     -15.1623      1.00000
     53     -15.1583      1.00000
     54     -15.1464      1.00000
     55     -15.1403      1.00000
     56     -15.1385      1.00000
     57     -15.1369      1.00000
     58     -15.1334      1.00000
     59     -15.1134      1.00000
     60     -15.1041      1.00000
     61     -15.1000      1.00000
     62     -15.0937      1.00000
     63     -15.0754      1.00000
     64     -15.0179      1.00000
     65     -15.0021      1.00000
     66     -14.9278      1.00000
     67     -14.8929      1.00000
     68     -14.8742      1.00000
     69     -14.5860      1.00000
     70     -14.4464      1.00000
     71     -14.4434      1.00000
     72     -14.4313      1.00000
     73     -14.3730      1.00000
     74     -14.3477      1.00000
     75     -14.3436      1.00000
     76     -14.3138      1.00000
     77     -14.2685      1.00000
     78     -14.2640      1.00000
     79     -14.2586      1.00000
     80     -14.2306      1.00000
     81     -13.8369      1.00000
     82     -13.2824      1.00000
     83     -13.1839      1.00000
     84     -13.1721      1.00000
     85     -13.1568      1.00000
     86     -13.1557      1.00000
     87     -13.1192      1.00000
     88     -13.1147      1.00000
     89     -12.9961      1.00000
     90     -12.7813      1.00000
     91     -12.7749      1.00000
     92     -12.7627      1.00000
     93     -12.7361      1.00000
     94     -12.7340      1.00000
     95     -12.3352      1.00000
     96     -12.0692      1.00000
     97     -12.0642      1.00000
     98     -12.0408      1.00000
     99     -12.0395      1.00000
    100     -12.0345      1.00000
    101     -12.0336      1.00000
    102     -12.0024      1.00000
    103     -11.9808      1.00000
    104     -11.9674      1.00000
    105     -11.9492      1.00000
    106     -11.8970      1.00000
    107     -11.8751      1.00000
    108     -11.7085      1.00000
    109     -11.7018      1.00000
    110     -11.6969      1.00000
    111     -11.6889      1.00000
    112     -11.6779      1.00000
    113     -11.6725      1.00000
    114     -11.6621      1.00000
    115     -11.6605      1.00000
    116     -11.6591      1.00000
    117     -11.6477      1.00000
    118     -11.6367      1.00000
    119     -11.6235      1.00000
    120     -11.6225      1.00000
    121     -11.6141      1.00000
    122     -11.6133      1.00000
    123     -11.6072      1.00000
    124     -11.6057      1.00000
    125     -11.6015      1.00000
    126     -11.5944      1.00000
    127     -11.5939      1.00000
    128     -11.5909      1.00000
    129     -11.5891      1.00000
    130     -11.5870      1.00000
    131     -11.5792      1.00000
    132     -11.5647      1.00000
    133     -11.5610      1.00000
    134     -11.3990      1.00000
    135     -11.3837      1.00000
    136     -11.3478      1.00000
    137     -11.3272      1.00000
    138     -11.0441      1.00000
    139     -10.9961      1.00000
    140     -10.9314      1.00000
    141     -10.9299      1.00000
    142     -10.6872      1.00000
    143     -10.3778      1.00000
    144     -10.0786      1.00000
    145     -10.0724      1.00000
    146     -10.0535      1.00000
    147     -10.0283      1.00000
    148     -10.0162      1.00000
    149      -9.9837      1.00000
    150      -9.9592      1.00000
    151      -9.9367      1.00000
    152      -9.9319      1.00000
    153      -9.9118      1.00000
    154      -9.8477      1.00000
    155      -9.6521      1.00000
    156      -9.6077      1.00000
    157      -9.5721      1.00000
    158      -9.5667      1.00000
    159      -9.5583      1.00000
    160      -9.5182      1.00000
    161      -9.5088      1.00000
    162      -9.4979      1.00000
    163      -9.4953      1.00000
    164      -9.4422      1.00000
    165      -9.4312      1.00000
    166      -9.4296      1.00000
    167      -9.4193      1.00000
    168      -9.3711      1.00000
    169      -9.3677      1.00000
    170      -9.3528      1.00000
    171      -9.2947      1.00000
    172      -9.2892      1.00000
    173      -9.2756      1.00000
    174      -9.2503      1.00000
    175      -9.2409      1.00000
    176      -9.2306      1.00000
    177      -9.2139      1.00000
    178      -9.1655      1.00000
    179      -9.0267      1.00000
    180      -9.0189      1.00000
    181      -9.0097      1.00000
    182      -8.8728      1.00000
    183      -8.8700      1.00000
    184      -8.7876      1.00000
    185      -8.6075      1.00000
    186      -8.4300      1.00000
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    188      -8.4080      1.00000
    189      -7.7807      1.00000
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    192       0.2618      1.00000
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    194       0.2688      1.00000
    195       0.2692      1.00000
    196       0.2755      1.00000
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    198       1.1680      1.00000
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    200       1.1935      1.00000
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    203       1.2513      1.00000
    204       1.2529      1.00000
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    213       1.3443      1.00000
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    215       1.3607      1.00000
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    277       2.6966      1.00000
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    280       2.9733      1.00000
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    282       3.0046      1.00000
    283       3.0219      1.00000
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    288       3.1161      1.00000
    289       3.1331      1.00000
    290       3.1344      1.00000
    291       3.1643      1.00000
    292       3.1861      1.00000
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    294       3.2018      1.00000
    295       3.2199      1.00000
    296       3.2360      1.00000
    297       3.2411      1.00000
    298       3.2722      1.00000
    299       3.2807      1.00000
    300       3.2849      1.00000
    301       3.3009      1.00000
    302       3.3089      1.00000
    303       3.3123      1.00000
    304       3.3248      1.00000
    305       3.3292      1.00000
    306       3.3355      1.00000
    307       3.3399      1.00000
    308       3.3656      1.00000
    309       3.3665      1.00000
    310       3.3801      1.00000
    311       3.3831      1.00000
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    313       3.4475      1.00000
    314       3.4524      1.00000
    315       3.4626      1.00000
    316       3.4628      1.00000
    317       3.4716      1.00000
    318       3.5215      1.00000
    319       3.5239      1.00000
    320       3.5330      1.00000
    321       3.5523      1.00000
    322       3.5803      1.00000
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    327       3.6700      1.00000
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    329       3.7246      1.00000
    330       3.7382      1.00000
    331       3.7543      1.00000
    332       3.7920      1.00000
    333       3.7956      1.00000
    334       3.8005      1.00000
    335       3.8430      1.00000
    336       3.8476      1.00000
    337       3.8512      1.00000
    338       3.8727      1.00000
    339       3.8778      1.00000
    340       3.8809      1.00000
    341       3.8843      1.00000
    342       3.9057      1.00000
    343       3.9062      1.00000
    344       3.9081      1.00000
    345       3.9091      1.00000
    346       3.9125      1.00000
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    349       3.9496      1.00000
    350       3.9847      1.00000
    351       4.0014      1.00000
    352       4.0063      1.00000
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    354       4.0958      1.00000
    355       4.1052      1.00000
    356       4.1091      1.00000
    357       4.3188      1.00000
    358       4.3626      1.00000
    359       4.3940      1.00000
    360       4.4051      1.00000
    361       4.4063      1.00000
    362       4.4220      1.00000
    363       4.4412      1.00000
    364       4.4493      1.00000
    365       4.4646      1.00000
    366       4.4674      1.00000
    367       4.4693      1.00000
    368       4.4852      1.00000
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    370       4.6462      1.00000
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    376       4.7430      1.00000
    377       4.7621      1.00000
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    380       4.7904      1.00000
    381       7.7041      1.00000
    382       8.4642      0.00000
    383       8.4672      0.00000
    384       8.4817      0.00000
    385       8.4939      0.00000
    386       8.5502      0.00000
    387       8.5636      0.00000
    388       8.5645      0.00000
    389       8.5697      0.00000
    390       8.5710      0.00000
    391       8.5872      0.00000
    392       8.6212      0.00000
    393       8.6301      0.00000
    394       8.6401      0.00000
    395       8.6433      0.00000
    396       8.6435      0.00000
    397       8.6482      0.00000
    398       8.6525      0.00000
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    400       8.6543      0.00000
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    419       8.7765      0.00000
    420       8.7772      0.00000
    421       8.7820      0.00000
    422       8.7834      0.00000
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    450       8.9040      0.00000
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    454       8.9513      0.00000
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    456       8.9607      0.00000
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    463       8.9806      0.00000
    464       8.9846      0.00000
 Fermi energy:         7.9617135740

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5298      1.00000
      2     -30.3872      1.00000
      3     -30.3854      1.00000
      4     -30.3784      1.00000
      5     -30.3770      1.00000
      6     -30.3716      1.00000
      7     -30.3419      1.00000
      8     -30.3180      1.00000
      9     -30.3140      1.00000
     10     -30.3127      1.00000
     11     -30.3110      1.00000
     12     -30.3020      1.00000
     13     -30.2990      1.00000
     14     -30.2850      1.00000
     15     -30.2834      1.00000
     16     -30.2743      1.00000
     17     -30.2708      1.00000
     18     -30.2647      1.00000
     19     -30.2603      1.00000
     20     -30.2574      1.00000
     21     -30.2517      1.00000
     22     -30.2261      1.00000
     23     -30.2175      1.00000
     24     -30.2144      1.00000
     25     -30.2070      1.00000
     26     -30.1922      1.00000
     27     -30.1890      1.00000
     28     -30.1836      1.00000
     29     -30.1765      1.00000
     30     -30.1644      1.00000
     31     -28.3510      1.00000
     32     -27.9287      1.00000
     33     -16.1044      1.00000
     34     -16.0438      1.00000
     35     -16.0388      1.00000
     36     -15.7734      1.00000
     37     -15.6939      1.00000
     38     -15.6871      1.00000
     39     -15.6779      1.00000
     40     -15.4127      1.00000
     41     -15.3127      1.00000
     42     -15.2973      1.00000
     43     -15.2847      1.00000
     44     -15.2726      1.00000
     45     -15.2572      1.00000
     46     -15.2505      1.00000
     47     -15.2396      1.00000
     48     -15.2131      1.00000
     49     -15.1802      1.00000
     50     -15.1773      1.00000
     51     -15.1649      1.00000
     52     -15.1623      1.00000
     53     -15.1582      1.00000
     54     -15.1464      1.00000
     55     -15.1404      1.00000
     56     -15.1385      1.00000
     57     -15.1369      1.00000
     58     -15.1334      1.00000
     59     -15.1134      1.00000
     60     -15.1041      1.00000
     61     -15.1000      1.00000
     62     -15.0937      1.00000
     63     -15.0756      1.00000
     64     -15.0180      1.00000
     65     -15.0020      1.00000
     66     -14.9271      1.00000
     67     -14.8937      1.00000
     68     -14.8742      1.00000
     69     -14.5860      1.00000
     70     -14.4464      1.00000
     71     -14.4434      1.00000
     72     -14.4313      1.00000
     73     -14.3729      1.00000
     74     -14.3477      1.00000
     75     -14.3436      1.00000
     76     -14.3139      1.00000
     77     -14.2686      1.00000
     78     -14.2641      1.00000
     79     -14.2583      1.00000
     80     -14.2309      1.00000
     81     -13.8370      1.00000
     82     -13.2824      1.00000
     83     -13.1839      1.00000
     84     -13.1720      1.00000
     85     -13.1565      1.00000
     86     -13.1560      1.00000
     87     -13.1192      1.00000
     88     -13.1147      1.00000
     89     -12.9961      1.00000
     90     -12.7814      1.00000
     91     -12.7749      1.00000
     92     -12.7627      1.00000
     93     -12.7361      1.00000
     94     -12.7339      1.00000
     95     -12.3352      1.00000
     96     -12.0692      1.00000
     97     -12.0642      1.00000
     98     -12.0402      1.00000
     99     -12.0387      1.00000
    100     -12.0352      1.00000
    101     -12.0342      1.00000
    102     -12.0024      1.00000
    103     -11.9808      1.00000
    104     -11.9674      1.00000
    105     -11.9492      1.00000
    106     -11.8969      1.00000
    107     -11.8750      1.00000
    108     -11.7084      1.00000
    109     -11.7019      1.00000
    110     -11.6968      1.00000
    111     -11.6890      1.00000
    112     -11.6778      1.00000
    113     -11.6725      1.00000
    114     -11.6622      1.00000
    115     -11.6605      1.00000
    116     -11.6591      1.00000
    117     -11.6478      1.00000
    118     -11.6367      1.00000
    119     -11.6235      1.00000
    120     -11.6225      1.00000
    121     -11.6141      1.00000
    122     -11.6134      1.00000
    123     -11.6067      1.00000
    124     -11.6053      1.00000
    125     -11.6016      1.00000
    126     -11.5940      1.00000
    127     -11.5937      1.00000
    128     -11.5915      1.00000
    129     -11.5895      1.00000
    130     -11.5871      1.00000
    131     -11.5795      1.00000
    132     -11.5649      1.00000
    133     -11.5610      1.00000
    134     -11.3991      1.00000
    135     -11.3838      1.00000
    136     -11.3478      1.00000
    137     -11.3265      1.00000
    138     -11.0434      1.00000
    139     -10.9996      1.00000
    140     -10.9315      1.00000
    141     -10.9258      1.00000
    142     -10.6863      1.00000
    143     -10.3787      1.00000
    144     -10.0786      1.00000
    145     -10.0725      1.00000
    146     -10.0535      1.00000
    147     -10.0283      1.00000
    148     -10.0163      1.00000
    149      -9.9840      1.00000
    150      -9.9618      1.00000
    151      -9.9355      1.00000
    152      -9.9336      1.00000
    153      -9.9081      1.00000
    154      -9.8473      1.00000
    155      -9.6530      1.00000
    156      -9.6079      1.00000
    157      -9.5712      1.00000
    158      -9.5667      1.00000
    159      -9.5597      1.00000
    160      -9.5182      1.00000
    161      -9.5087      1.00000
    162      -9.4979      1.00000
    163      -9.4954      1.00000
    164      -9.4413      1.00000
    165      -9.4332      1.00000
    166      -9.4294      1.00000
    167      -9.4187      1.00000
    168      -9.3709      1.00000
    169      -9.3677      1.00000
    170      -9.3528      1.00000
    171      -9.2964      1.00000
    172      -9.2874      1.00000
    173      -9.2757      1.00000
    174      -9.2513      1.00000
    175      -9.2406      1.00000
    176      -9.2293      1.00000
    177      -9.2141      1.00000
    178      -9.1655      1.00000
    179      -9.0254      1.00000
    180      -9.0163      1.00000
    181      -9.0108      1.00000
    182      -8.8740      1.00000
    183      -8.8685      1.00000
    184      -8.7868      1.00000
    185      -8.6084      1.00000
    186      -8.4295      1.00000
    187      -8.4122      1.00000
    188      -8.4098      1.00000
    189      -7.7810      1.00000
    190      -7.6768      1.00000
    191      -7.6678      1.00000
    192       0.2617      1.00000
    193       0.2628      1.00000
    194       0.2688      1.00000
    195       0.2693      1.00000
    196       0.2755      1.00000
    197       0.2859      1.00000
    198       1.1680      1.00000
    199       1.1915      1.00000
    200       1.1932      1.00000
    201       1.2007      1.00000
    202       1.2167      1.00000
    203       1.2512      1.00000
    204       1.2530      1.00000
    205       1.2543      1.00000
    206       1.2609      1.00000
    207       1.2624      1.00000
    208       1.2884      1.00000
    209       1.3247      1.00000
    210       1.3264      1.00000
    211       1.3332      1.00000
    212       1.3434      1.00000
    213       1.3444      1.00000
    214       1.3527      1.00000
    215       1.3607      1.00000
    216       1.3744      1.00000
    217       1.3750      1.00000
    218       1.3879      1.00000
    219       1.4044      1.00000
    220       1.4248      1.00000
    221       1.4598      1.00000
    222       1.4627      1.00000
    223       1.4694      1.00000
    224       1.5889      1.00000
    225       1.5926      1.00000
    226       1.6030      1.00000
    227       1.6306      1.00000
    228       1.6309      1.00000
    229       1.6374      1.00000
    230       1.6397      1.00000
    231       1.6451      1.00000
    232       1.6758      1.00000
    233       1.6774      1.00000
    234       1.6826      1.00000
    235       1.6864      1.00000
    236       1.6954      1.00000
    237       1.6965      1.00000
    238       1.7182      1.00000
    239       1.7211      1.00000
    240       1.7234      1.00000
    241       1.7263      1.00000
    242       1.7447      1.00000
    243       1.7480      1.00000
    244       1.7912      1.00000
    245       1.8170      1.00000
    246       1.8230      1.00000
    247       1.8626      1.00000
    248       1.8713      1.00000
    249       1.8984      1.00000
    250       1.9137      1.00000
    251       1.9805      1.00000
    252       1.9862      1.00000
    253       2.0112      1.00000
    254       2.0166      1.00000
    255       2.0289      1.00000
    256       2.0399      1.00000
    257       2.0972      1.00000
    258       2.1059      1.00000
    259       2.1315      1.00000
    260       2.1524      1.00000
    261       2.1875      1.00000
    262       2.1920      1.00000
    263       2.2424      1.00000
    264       2.2520      1.00000
    265       2.2554      1.00000
    266       2.4902      1.00000
    267       2.4991      1.00000
    268       2.5081      1.00000
    269       2.5115      1.00000
    270       2.5165      1.00000
    271       2.5196      1.00000
    272       2.5419      1.00000
    273       2.5519      1.00000
    274       2.5654      1.00000
    275       2.6647      1.00000
    276       2.6864      1.00000
    277       2.6965      1.00000
    278       2.8849      1.00000
    279       2.9619      1.00000
    280       2.9733      1.00000
    281       2.9758      1.00000
    282       3.0046      1.00000
    283       3.0219      1.00000
    284       3.0357      1.00000
    285       3.0476      1.00000
    286       3.0754      1.00000
    287       3.0867      1.00000
    288       3.1153      1.00000
    289       3.1337      1.00000
    290       3.1348      1.00000
    291       3.1643      1.00000
    292       3.1860      1.00000
    293       3.1954      1.00000
    294       3.2019      1.00000
    295       3.2200      1.00000
    296       3.2382      1.00000
    297       3.2389      1.00000
    298       3.2721      1.00000
    299       3.2803      1.00000
    300       3.2852      1.00000
    301       3.3010      1.00000
    302       3.3095      1.00000
    303       3.3118      1.00000
    304       3.3250      1.00000
    305       3.3289      1.00000
    306       3.3356      1.00000
    307       3.3401      1.00000
    308       3.3655      1.00000
    309       3.3666      1.00000
    310       3.3799      1.00000
    311       3.3831      1.00000
    312       3.3901      1.00000
    313       3.4477      1.00000
    314       3.4524      1.00000
    315       3.4624      1.00000
    316       3.4630      1.00000
    317       3.4713      1.00000
    318       3.5215      1.00000
    319       3.5240      1.00000
    320       3.5331      1.00000
    321       3.5523      1.00000
    322       3.5803      1.00000
    323       3.6043      1.00000
    324       3.6139      1.00000
    325       3.6248      1.00000
    326       3.6296      1.00000
    327       3.6701      1.00000
    328       3.7110      1.00000
    329       3.7253      1.00000
    330       3.7374      1.00000
    331       3.7543      1.00000
    332       3.7916      1.00000
    333       3.7960      1.00000
    334       3.8005      1.00000
    335       3.8427      1.00000
    336       3.8484      1.00000
    337       3.8505      1.00000
    338       3.8725      1.00000
    339       3.8779      1.00000
    340       3.8810      1.00000
    341       3.8843      1.00000
    342       3.9046      1.00000
    343       3.9055      1.00000
    344       3.9081      1.00000
    345       3.9106      1.00000
    346       3.9127      1.00000
    347       3.9374      1.00000
    348       3.9462      1.00000
    349       3.9496      1.00000
    350       3.9847      1.00000
    351       4.0022      1.00000
    352       4.0053      1.00000
    353       4.0162      1.00000
    354       4.0958      1.00000
    355       4.1055      1.00000
    356       4.1089      1.00000
    357       4.3187      1.00000
    358       4.3628      1.00000
    359       4.3938      1.00000
    360       4.4053      1.00000
    361       4.4062      1.00000
    362       4.4220      1.00000
    363       4.4412      1.00000
    364       4.4493      1.00000
    365       4.4649      1.00000
    366       4.4675      1.00000
    367       4.4690      1.00000
    368       4.4852      1.00000
    369       4.6439      1.00000
    370       4.6463      1.00000
    371       4.6539      1.00000
    372       4.7066      1.00000
    373       4.7274      1.00000
    374       4.7282      1.00000
    375       4.7298      1.00000
    376       4.7429      1.00000
    377       4.7622      1.00000
    378       4.7760      1.00000
    379       4.7824      1.00000
    380       4.7901      1.00000
    381       7.7123      1.00000
    382       8.4642      0.00000
    383       8.4672      0.00000
    384       8.4819      0.00000
    385       8.4937      0.00000
    386       8.5503      0.00000
    387       8.5644      0.00000
    388       8.5651      0.00000
    389       8.5694      0.00000
    390       8.5705      0.00000
    391       8.5873      0.00000
    392       8.6212      0.00000
    393       8.6302      0.00000
    394       8.6400      0.00000
    395       8.6434      0.00000
    396       8.6439      0.00000
    397       8.6498      0.00000
    398       8.6526      0.00000
    399       8.6529      0.00000
    400       8.6545      0.00000
    401       8.6555      0.00000
    402       8.6587      0.00000
    403       8.6756      0.00000
    404       8.6769      0.00000
    405       8.6815      0.00000
    406       8.6838      0.00000
    407       8.6956      0.00000
    408       8.7031      0.00000
    409       8.7113      0.00000
    410       8.7154      0.00000
    411       8.7382      0.00000
    412       8.7459      0.00000
    413       8.7547      0.00000
    414       8.7633      0.00000
    415       8.7683      0.00000
    416       8.7703      0.00000
    417       8.7712      0.00000
    418       8.7741      0.00000
    419       8.7764      0.00000
    420       8.7771      0.00000
    421       8.7820      0.00000
    422       8.7836      0.00000
    423       8.7848      0.00000
    424       8.7856      0.00000
    425       8.7880      0.00000
    426       8.7890      0.00000
    427       8.7915      0.00000
    428       8.7928      0.00000
    429       8.7940      0.00000
    430       8.8000      0.00000
    431       8.8073      0.00000
    432       8.8121      0.00000
    433       8.8193      0.00000
    434       8.8222      0.00000
    435       8.8233      0.00000
    436       8.8310      0.00000
    437       8.8385      0.00000
    438       8.8435      0.00000
    439       8.8546      0.00000
    440       8.8572      0.00000
    441       8.8657      0.00000
    442       8.8662      0.00000
    443       8.8735      0.00000
    444       8.8812      0.00000
    445       8.8820      0.00000
    446       8.8855      0.00000
    447       8.8874      0.00000
    448       8.8880      0.00000
    449       8.8963      0.00000
    450       8.9040      0.00000
    451       8.9044      0.00000
    452       8.9307      0.00000
    453       8.9364      0.00000
    454       8.9514      0.00000
    455       8.9518      0.00000
    456       8.9607      0.00000
    457       8.9619      0.00000
    458       8.9667      0.00000
    459       8.9707      0.00000
    460       8.9749      0.00000
    461       8.9775      0.00000
    462       8.9790      0.00000
    463       8.9818      0.00000
    464       8.9866      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.759 -16.335   0.003   0.001   0.010  -0.002  -0.001  -0.007
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.003  -0.002  10.597   0.002  -0.002  -5.315  -0.001   0.002
  0.001  -0.001   0.002  10.597  -0.001  -0.001  -5.316   0.002
  0.010  -0.005  -0.002  -0.001  10.596   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.316   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.000
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.759 -16.335   0.003   0.002   0.010  -0.002  -0.001  -0.007
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.003  -0.002  10.597   0.002  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.002  10.597  -0.001  -0.001  -5.316   0.002
  0.010  -0.005  -0.002  -0.001  10.596   0.002   0.002  -5.316
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.316   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.316  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.000
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.003  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.002   0.000   0.010  -0.001  -0.000  -0.003  -0.013   0.016   0.001  -0.009   0.001  -0.002   0.004   0.000
  0.000   0.002   2.060   0.001  -0.000  -0.082  -0.000   0.000   0.005   0.003   0.001   0.001   0.001  -0.000   0.000   0.000
  0.000   0.000   0.001   2.060  -0.000  -0.000  -0.082   0.000   0.001   0.003  -0.002   0.006  -0.001   0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.082   0.000   0.000   0.018  -0.000  -0.000  -0.001   0.001  -0.003   0.000  -0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.013   0.005   0.001   0.002  -0.003  -0.000  -0.001   0.769  -0.007   0.001   0.018   0.002   0.151  -0.001   0.000
  0.000   0.016   0.003   0.003   0.000  -0.001  -0.001  -0.000  -0.007   0.767  -0.002  -0.012  -0.002  -0.001   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.001  -0.002   0.265  -0.005  -0.001   0.000  -0.000   0.047
  0.000  -0.009   0.001   0.006   0.000  -0.000  -0.003  -0.000   0.018  -0.012  -0.005   0.770   0.001   0.004  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.002  -0.002  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.151  -0.001   0.000   0.004   0.001   0.031  -0.000   0.000
  0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.004  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.047   0.000  -0.000  -0.000
  0.000   0.029   0.254   0.008  -0.006  -0.162  -0.006   0.003   0.035   0.010  -0.003  -0.010   0.013   0.006   0.001  -0.000
 -0.000   0.011  -0.004  -0.008   0.013   0.004   0.008  -0.017   0.034   0.093   0.014   0.046  -0.018   0.007   0.019   0.003
 -0.002   0.020   0.189  -0.006   0.001  -0.125  -0.004   0.002   0.028  -0.017   0.015   0.014   0.002   0.005  -0.004   0.002
  0.002  -0.029  -0.006  -0.314   0.000   0.010   0.204   0.000   0.002  -0.006   0.012  -0.041   0.006   0.001  -0.001   0.002
 -0.001   0.040   0.001  -0.015   0.188   0.002   0.007  -0.125   0.017   0.015   0.029  -0.018   0.003   0.003   0.003   0.005
  0.003  -0.006   0.007   0.007  -0.004   0.001  -0.001  -0.000  -0.015   0.020   0.003   0.005   0.010  -0.003   0.004   0.000
 -0.000  -0.042   0.012   0.001  -0.240  -0.006  -0.002   0.160   0.005  -0.016   0.006  -0.015   0.021   0.001  -0.003   0.001
 -0.000  -0.033  -0.320  -0.009   0.008   0.185   0.007  -0.003  -0.040  -0.012   0.004   0.011  -0.015  -0.007  -0.002   0.001
  0.000  -0.013   0.008   0.012  -0.017  -0.005  -0.009   0.019  -0.038  -0.104  -0.015  -0.051   0.019  -0.007  -0.021  -0.003
  0.002  -0.023  -0.240   0.007   0.000   0.143   0.004  -0.002  -0.033   0.018  -0.018  -0.016  -0.003  -0.006   0.004  -0.003
 -0.002   0.032   0.008   0.397  -0.002  -0.011  -0.232   0.000  -0.002   0.008  -0.014   0.047  -0.006  -0.001   0.001  -0.002
  0.001  -0.045   0.001   0.019  -0.239  -0.003  -0.008   0.143  -0.019  -0.017  -0.033   0.019  -0.004  -0.004  -0.003  -0.006
 -0.004   0.006  -0.007  -0.008   0.005  -0.001   0.001   0.000   0.017  -0.023  -0.003  -0.005  -0.011   0.004  -0.004  -0.000
 -0.000   0.048  -0.015  -0.002   0.306   0.007   0.003  -0.183  -0.005   0.017  -0.007   0.017  -0.023  -0.001   0.003  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.032   5.847   0.951   0.785   9.615
    3        2.032   5.847   0.949   0.784   9.611
    4        2.031   5.846   0.940   0.779   9.597
    5        2.030   5.844   0.929   0.774   9.576
    6        2.031   5.845   0.939   0.779   9.595
    7        2.031   5.846   0.941   0.780   9.597
    8        2.031   5.844   0.939   0.780   9.594
    9        2.042   5.840   1.025   0.813   9.719
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.940   0.781   9.596
   12        2.030   5.844   0.929   0.773   9.576
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.948   0.786   9.613
   16        2.030   5.844   0.929   0.774   9.577
   17        2.073   5.814   0.737   1.177   9.801
   18        2.030   5.845   0.935   0.776   9.586
   19        2.032   5.847   0.949   0.784   9.612
   20        2.042   5.839   1.023   0.812   9.716
   21        2.073   5.814   0.737   1.178   9.801
   22        2.032   5.847   0.948   0.786   9.613
   23        2.032   5.847   0.948   0.783   9.610
   24        2.030   5.844   0.930   0.774   9.577
   25        2.032   5.846   0.945   0.784   9.607
   26        2.032   5.847   0.948   0.786   9.613
   27        2.031   5.845   0.940   0.780   9.596
   28        2.030   5.845   0.935   0.777   9.587
   29        2.032   5.847   0.950   0.785   9.614
   30        2.031   5.845   0.939   0.779   9.594
   31        2.032   5.847   0.947   0.786   9.612
   32        2.031   5.846   0.942   0.780   9.599
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.093
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.087
   39        1.577   3.512   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.512   0.000   0.000   5.090
   45        1.577   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.087
   47        1.578   3.515   0.000   0.000   5.093
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.081
   50        1.576   3.501   0.000   0.000   5.077
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.503   0.000   0.000   5.079
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.091
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.087
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.081
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.079
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.497   0.000   0.000   5.071
   73        1.576   3.506   0.000   0.000   5.083
   74        1.578   3.509   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.577   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.081
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.509   0.000   0.000   5.084
   81        1.577   3.505   0.000   0.000   5.082
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.576   3.504   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.081
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.505   0.000   0.000   5.082
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.885  25.840 628.122



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7       -0.000  -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9       -0.000  -0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.883  -0.891
   18        0.000   0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20       -0.000  -0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.018   0.884   0.892
   22       -0.000  -0.000   0.001   0.010   0.011
   23       -0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28        0.000   0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32        0.000  -0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000   0.000   0.000   0.000
   34        0.000   0.004   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000   0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61        0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.004   0.000   0.000   0.004
   69       -0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000   0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000  -0.000   0.001   0.000

    CHARGE:  cpu time      0.0752: real time      0.0752
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     54.4471: real time     54.4785
    FORNL :  cpu time      0.6440: real time      0.6449
    STRESS:  cpu time      1.9499: real time      1.9513
    FORCOR:  cpu time      0.2722: real time      0.2723
    FORHAR:  cpu time      0.0244: real time      0.0244
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.87902-18365.32935-18354.66603    -4.81399     2.73611    -9.36032
  Hartree  3586.05211  3584.13884  3586.34536    -2.12948     1.07526     4.59162
  E(xc)   -2770.20303 -2770.22271 -2770.20312    -0.01110     0.00691    -0.12919
  Local   -1464.74620 -1451.79156 -1465.24797     6.93304    -3.73419     2.82443
  n-local   724.59569   725.03413   724.62845     0.16807    -0.15183     1.48316
  augment  -572.52441  -572.91893  -572.52880     0.02182    -0.03055     1.56921
  Kinetic 15511.38478 15510.47763 15511.38811    -0.21745     0.07644    -1.38900
  Fock     -982.51735  -981.62980  -982.51431     0.08656    -0.04926    -1.85157
  -------------------------------------------------------------------------------------
  Total      37.33469    37.93035    37.37379     0.03747    -0.07110    -2.26167
  in kB      48.40150    49.17372    48.45219     0.04857    -0.09218    -2.93208
  external pressure =       48.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.247E+01 -.137E+02 -.124E+02   -.289E+01 0.135E+02 0.123E+02   0.315E+00 0.112E+00 0.596E-01   -.460E-03 -.198E-03 -.628E-03
   0.113E+02 0.312E-01 -.111E+02   -.112E+02 0.511E+00 0.111E+02   -.343E-01 -.416E+00 0.223E-01   -.232E-03 0.140E-03 -.802E-03
   0.124E+02 -.137E+02 -.248E+01   -.123E+02 0.135E+02 0.289E+01   -.650E-01 0.994E-01 -.311E+00   -.637E-04 -.153E-03 -.359E-03
   -.505E+01 -.695E+01 -.579E+01   0.507E+01 0.673E+01 0.579E+01   -.241E-01 0.154E+00 0.127E-01   -.823E-04 0.242E-03 -.346E-03
   -.380E+02 -.389E+02 -.455E+02   0.372E+02 0.388E+02 0.452E+02   0.564E+00 0.653E-01 0.257E+00   0.976E-03 0.855E-03 -.501E-03
   0.418E+02 0.400E+02 -.420E+02   -.415E+02 -.390E+02 0.418E+02   -.215E+00 -.742E+00 0.155E+00   -.579E-03 -.500E-03 -.391E-03
   0.503E+01 0.322E+01 -.491E+01   -.501E+01 -.340E+01 0.490E+01   -.130E-01 0.140E+00 0.201E-01   -.414E-03 0.477E-03 -.149E-03
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 -----------------------------------------------------------------------------------------------
   -.266E-02 -.392E+01 -.355E-01   -.423E-12 0.760E-12 0.768E-13   -.129E+00 0.123E+01 0.146E+00   -.969E-03 -.823E-04 -.508E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37496      0.01155     -0.03175        -0.018366     -0.007145      0.007467
      8.07680      2.71826     -0.03148         0.016734      0.010303     -0.014435
      8.07682      0.01280      2.67156         0.010902     -0.016083     -0.001420
      0.01466      0.02746     10.72575        -0.007293     -0.020849      0.008576
      2.69030      2.71618     -0.00029         0.010163      0.020818     -0.003515
      5.37904      5.40605     -0.00306        -0.010776     -0.007361     -0.016604
      8.05784      8.06998     10.72214         0.011555      0.003630      0.014712
      2.68515      0.05051      2.66752         0.008713     -0.011896     -0.011985
      5.47788      2.63792      2.56605        -0.013014      0.009715      0.010693
      8.05247      5.40537      2.66888         0.030188      0.003478     -0.010217
      5.37953      0.05263      5.36003        -0.008312     -0.006342     -0.006429
      8.04699      2.71841      5.35432         0.010602      0.017792     -0.003567
      8.05282      0.02939      8.03016        -0.003745     -0.016158      0.019899
      0.00411      5.39400     -0.01148         0.014859      0.003016      0.018031
      2.69958      8.08398     -0.01181        -0.012422     -0.001514      0.018048
      0.01645      2.71621      2.67256        -0.005312      0.027871     -0.000610
      2.63330      5.48181      2.62186        -0.014540      0.007290     -0.033789
      5.37939      8.09085      2.67179        -0.023443      0.007605     -0.018451
     -0.01148      0.01264      5.35435        -0.009044     -0.004725     -0.017662
      2.58769      2.63783      5.45998         0.003922      0.025963     -0.004590
      5.42994      5.48282      5.41616         0.001588     -0.018000      0.001249
      8.06105      8.08576      5.35013         0.009511      0.011970     -0.014706
      2.69216      0.01174      8.05876         0.010805      0.002919      0.017214
      5.37494      2.71731      8.03003        -0.018205      0.027417      0.009653
      8.06090      5.39711      8.04530        -0.006441     -0.037159     -0.006695
      0.00310      8.08499      2.68283         0.009995     -0.006638     -0.014275
      0.00977      5.40676      5.36513        -0.002391     -0.006201     -0.023878
      2.68696      8.09174      5.36389        -0.011296     -0.005647     -0.027318
     -0.01187      2.71971      8.05777        -0.006793      0.003451      0.015946
      2.68369      5.40558      8.03903         0.010041     -0.005067      0.027308
      5.36685      8.08555      8.04511        -0.013553      0.004374      0.013149
      0.00803      8.07089      8.04121         0.004806     -0.008654      0.014941
      9.39793      4.04699      4.01324        -0.012771     -0.005294      0.009197
      1.28346      6.79899      4.05735         0.001741      0.009608      0.013600
      1.30954      4.03748      6.73863        -0.010734     -0.007940      0.018813
      6.78376      6.79703      3.97915        -0.005626      0.009445     -0.001288
      9.39814      9.41670      4.01330        -0.010325     -0.003112      0.010072
      1.32909      1.33995      4.04075         0.006321     -0.001073      0.012912
      6.76500      4.03195      6.74547         0.007235     -0.000212     -0.002582
      9.41338      6.73377      6.69899        -0.007462     -0.003650      0.002648
      1.34563      9.40694      6.70259         0.006542      0.005790     -0.001192
      9.40003      4.05380      9.37821        -0.015960     -0.012039     -0.001744
      1.35340      6.73185      9.36512        -0.007832     -0.003966     -0.004232
      1.30123      4.03002      1.28573         0.006803     -0.005861      0.003934
      4.03015      9.53208      4.01721         0.006912      0.002471      0.011858
      6.73536      1.33932      3.98050         0.014113      0.002878      0.010064
      3.98958      6.79828      6.76903         0.009724      0.013908     -0.012366
      6.70859      9.46084      6.68855         0.006784     -0.014267      0.009684
      9.37007      1.37454      6.69327         0.009091     -0.012789     -0.002459
      4.03228      4.04645      9.38607        -0.006004     -0.008953      0.005873
      6.71389      6.73017      9.40386         0.002177      0.008550     -0.022705
      9.39934      9.42242      9.37807        -0.004784     -0.012292      0.000618
      1.35309      1.37072      9.40786        -0.001563     -0.010474     -0.020451
      6.75498      4.03695      1.28909         0.018583      0.001844     -0.004291
      9.37763      6.72895      1.33900         0.005145      0.004139     -0.012150
      1.35816      9.45652      1.34070        -0.008220      0.017657     -0.007480
      4.00461      1.33938      6.71593        -0.003672      0.001462     -0.003534
      4.03240      9.41508      9.38177         0.007203      0.001564     -0.006506
      6.71398      1.37212      9.34891        -0.000630     -0.007983      0.010134
      4.07100      6.79641      1.27064         0.005060      0.011249     -0.010533
      6.72052      9.40968      1.32730        -0.007108     -0.004952      0.005885
      9.42281      1.37109      1.33304         0.006853     -0.003137     -0.001815
      4.06096      1.33757      1.30719         0.003282      0.009636      0.005252
      6.74939      1.34716      1.29188        -0.006084      0.001560      0.011076
      9.39812      4.04877      1.33422        -0.010671     -0.003610      0.003244
      9.39840      1.36612      4.01475        -0.005009     -0.001766      0.002341
      1.37320      1.38582      1.35611        -0.008434     -0.010937     -0.009458
      4.08380      4.01764      1.45198         0.019369     -0.019897     -0.006690
      6.71211      6.71973      1.33704         0.009688     -0.002770     -0.010801
      9.40222      9.41576      1.32855        -0.003403      0.010268      0.000169
      4.03257      1.66062      4.01247        -0.001051      0.010517      0.015220
      6.60015      4.01741      3.96046         0.000210      0.000049     -0.000854
      9.39823      6.72182      4.01986        -0.014937      0.009749      0.002747
      6.68771      1.38862      6.66764         0.030331     -0.009618      0.013872
      9.39797      4.05292      6.69040         0.005887     -0.005000      0.024402
      9.39947      1.36997      9.37854         0.001130     -0.017046     -0.000639
      1.30498      6.79257      1.29246         0.008322     -0.004866      0.010658
      4.03186      9.43359      1.33563         0.011889      0.016854     -0.008997
      1.46144      4.01642      4.07009         0.007857     -0.006406      0.011811
      4.03205      6.78682      4.02050         0.018312     -0.001892     -0.007998
      6.71293      9.43467      4.01704        -0.000501      0.011672     -0.003917
      1.31558      1.34743      6.73013         0.006031     -0.005099      0.002157
      3.98116      4.01638      6.59198        -0.013682     -0.000659     -0.019915
      6.75332      6.79440      6.74411         0.014666      0.009314     -0.007899
      9.39815      9.41947      6.69644        -0.014472     -0.008179      0.004101
      4.03288      1.36550      9.37826         0.000959     -0.000697      0.000381
      6.71022      4.04974      9.37958         0.007638      0.001992      0.010220
      9.40186      6.73900      9.38664        -0.022780     -0.024542     -0.024018
      1.35137      9.43561      4.01110        -0.003323      0.014835      0.027132
      1.34579      6.71665      6.70027        -0.007692      0.025142      0.017488
      4.03788      9.43649      6.69633        -0.011595      0.000173      0.000733
      1.35364      4.04948      9.38335        -0.013549     -0.008136     -0.017047
      4.03174      6.72040      9.38590         0.010205      0.017057     -0.006421
      6.71787      9.41657      9.37743        -0.006945     -0.002189     -0.009583
      1.34914      9.41548      9.38485        -0.008683      0.013744     -0.005468
 -----------------------------------------------------------------------------------
    total drift:                               -0.093163     -0.656079      0.141762


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26069527 eV

  energy  without entropy=    -1021.26069527  energy(sigma->0) =    -1021.26069527

 d Force = 0.1012019E-03[ 0.993E-05, 0.192E-03]  d Energy = 0.1109564E-03-0.975E-05
 d Force =-0.2078289E+00[-0.210E+00,-0.206E+00]  d Ewald  =-0.2078282E+00-0.660E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9713: real time      3.9731


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0269: real time      0.0526
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64485.38 KBytes
  max/ min on nodes  :       4794.12       3673.94

    ORTHCH:  cpu time      0.2128: real time      0.2129
     LOOP+:  cpu time    314.9435: real time    315.2715


--------------------------------------- Ionic step       50  -------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2684: real time      0.2684
    SETDIJ:  cpu time      3.7015: real time      3.7036
     EDDAV:  cpu time     25.8599: real time     25.8781
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.9089: real time     29.9291

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2071528E-01  (-0.1296564E+00)
 number of electron     762.0000063 magnetization      -0.0000000
 augmentation part      -16.2536778 magnetization       0.0002143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.90305880
  -Hartree energ DENC   =    -10757.10468432
  -exchange      EXHF   =      2069.63309985
  -V(xc)+E(xc)   XCENC  =      1528.30564900
  PAW double counting   =     61011.26635888   -60403.37691857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17338334
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.23997930 eV

  energy without entropy =    -1021.23997930  energy(sigma->0) =    -1021.23997930
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2963
    SETDIJ:  cpu time      3.6881: real time      3.6900
     EDDAV:  cpu time     27.3679: real time     27.3862
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4160: real time     31.4527

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.2040295E-01  (-0.9052409E-02)
 number of electron     762.0000065 magnetization       0.0000000
 augmentation part      -16.2532365 magnetization       0.0000300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.90305880
  -Hartree energ DENC   =    -10757.06682546
  -exchange      EXHF   =      2069.62973295
  -V(xc)+E(xc)   XCENC  =      1528.30372122
  PAW double counting   =     61011.49572250   -60403.60557077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.22706188
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26038225 eV

  energy without entropy =    -1021.26038225  energy(sigma->0) =    -1021.26038225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2856: real time      0.2942
    SETDIJ:  cpu time      3.7027: real time      3.7039
     EDDAV:  cpu time     27.8267: real time     27.8474
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0783: real time      0.0783
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8954: real time     31.9258

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.1444228E-02  (-0.8307647E-03)
 number of electron     762.0000066 magnetization      -0.0000000
 augmentation part      -16.2534450 magnetization      -0.0003010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.90305880
  -Hartree energ DENC   =    -10757.09700938
  -exchange      EXHF   =      2069.63697995
  -V(xc)+E(xc)   XCENC  =      1528.30484892
  PAW double counting   =     61011.44538579   -60403.55516805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.20676292
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26182648 eV

  energy without entropy =    -1021.26182648  energy(sigma->0) =    -1021.26182648
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.3014
    SETDIJ:  cpu time      3.7055: real time      3.7071
     EDDAV:  cpu time     28.1309: real time     28.1519
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1957: real time     32.2399

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.6048025E-04  (-0.1701832E-03)
 number of electron     762.0000067 magnetization       0.0000000
 augmentation part      -16.2534825 magnetization      -0.0005069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.90305880
  -Hartree energ DENC   =    -10757.12019864
  -exchange      EXHF   =      2069.63895240
  -V(xc)+E(xc)   XCENC  =      1528.30615607
  PAW double counting   =     61011.35627026   -60403.46585035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.18699493
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26176600 eV

  energy without entropy =    -1021.26176600  energy(sigma->0) =    -1021.26176600
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2792: real time      0.2961
    SETDIJ:  cpu time      3.7049: real time      3.7068
     EDDAV:  cpu time     27.9347: real time     27.9550
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0772
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.9981: real time     32.0372

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.2349851E-04  (-0.7048362E-04)
 number of electron     762.0000067 magnetization      -0.0000000
 augmentation part      -16.2531941 magnetization      -0.0005627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.90305880
  -Hartree energ DENC   =    -10757.12340853
  -exchange      EXHF   =      2069.63776888
  -V(xc)+E(xc)   XCENC  =      1528.30631037
  PAW double counting   =     61011.32370819   -60403.43373411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.18233350
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26178950 eV

  energy without entropy =    -1021.26178950  energy(sigma->0) =    -1021.26178950
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2954: real time      0.2955
    SETDIJ:  cpu time      3.7186: real time      3.7205
     EDDAV:  cpu time     28.1525: real time     28.1723
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2456: real time     32.2674

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.8879139E-05  (-0.2455822E-04)
 number of electron     762.0000067 magnetization       0.0000000
 augmentation part      -16.2531728 magnetization      -0.0005596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.90305880
  -Hartree energ DENC   =    -10757.12744333
  -exchange      EXHF   =      2069.63808912
  -V(xc)+E(xc)   XCENC  =      1528.30633400
  PAW double counting   =     61011.30470719   -60403.41586823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17751632
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26179838 eV

  energy without entropy =    -1021.26179838  energy(sigma->0) =    -1021.26179838
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2824: real time      0.2966
    SETDIJ:  cpu time      3.7020: real time      3.7037
     EDDAV:  cpu time     28.1056: real time     28.1243
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.1692: real time     32.2038

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.7162306E-05  (-0.1004141E-04)
 number of electron     762.0000067 magnetization      -0.0000000
 augmentation part      -16.2531638 magnetization      -0.0005552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.90305880
  -Hartree energ DENC   =    -10757.13220487
  -exchange      EXHF   =      2069.63893725
  -V(xc)+E(xc)   XCENC  =      1528.30646461
  PAW double counting   =     61011.29984729   -60403.41168014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17306887
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26180554 eV

  energy without entropy =    -1021.26180554  energy(sigma->0) =    -1021.26180554
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2835: real time      0.2958
    SETDIJ:  cpu time      3.7043: real time      3.7063
     EDDAV:  cpu time     27.6207: real time     27.6403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0772: real time      0.0773
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.6879: real time     31.7216

 eigenvalue-minimisations  :  3216
 total energy-change (2. order) :-0.2799637E-05  (-0.3799291E-05)
 number of electron     762.0000067 magnetization      -0.0000000
 augmentation part      -16.2531840 magnetization      -0.0005747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.90305880
  -Hartree energ DENC   =    -10757.13503759
  -exchange      EXHF   =      2069.63872475
  -V(xc)+E(xc)   XCENC  =      1528.30649654
  PAW double counting   =     61011.29170494   -60403.40390422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16969196
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26180834 eV

  energy without entropy =    -1021.26180834  energy(sigma->0) =    -1021.26180834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2798: real time      0.2959
    SETDIJ:  cpu time      3.7014: real time      3.7032
     EDDAV:  cpu time     26.7073: real time     26.7259
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0771: real time      0.0771
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.7676: real time     30.8041

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1626891E-05  (-0.1799527E-05)
 number of electron     762.0000068 magnetization      -0.0000000
 augmentation part      -16.2531910 magnetization      -0.0005948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.90305880
  -Hartree energ DENC   =    -10757.13631495
  -exchange      EXHF   =      2069.63862297
  -V(xc)+E(xc)   XCENC  =      1528.30651522
  PAW double counting   =     61011.28663588   -60403.39895859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16820968
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26180996 eV

  energy without entropy =    -1021.26180996  energy(sigma->0) =    -1021.26180996
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2842: real time      0.2976
    SETDIJ:  cpu time      3.7052: real time      3.7070
     EDDAV:  cpu time     25.9224: real time     25.9405
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.9130: real time     29.9462

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.9078731E-06  (-0.8322101E-06)
 number of electron     762.0000068 magnetization      -0.0000000
 augmentation part      -16.2531910 magnetization      -0.0005948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.90305880
  -Hartree energ DENC   =    -10757.13724905
  -exchange      EXHF   =      2069.63861091
  -V(xc)+E(xc)   XCENC  =      1528.30654954
  PAW double counting   =     61011.28204931   -60403.39440005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16727074
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26181087 eV

  energy without entropy =    -1021.26181087  energy(sigma->0) =    -1021.26181087
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6737       2 -73.6608       3 -73.6750       4 -73.6832       5 -73.7385
       6 -73.6478       7 -73.6617       8 -73.7071       9 -73.5252      10 -73.6460
      11 -73.6984      12 -73.7325      13 -73.6797      14 -73.6153      15 -73.6015
      16 -73.7381      17 -69.8342      18 -73.6466      19 -73.6714      20 -73.5358
      21 -69.8339      22 -73.5921      23 -73.6764      24 -73.7352      25 -73.6158
      26 -73.5994      27 -73.6449      28 -73.6465      29 -73.6620      30 -73.6490
      31 -73.5947      32 -73.6560      33 -61.2899      34 -61.1439      35 -61.3103
      36 -61.1325      37 -61.3779      38 -61.3254      39 -61.1637      40 -61.2200
      41 -61.2686      42 -61.3785      43 -61.2265      44 -61.1750      45 -61.2917
      46 -61.3237      47 -61.1360      48 -61.2063      49 -61.2519      50 -61.2895
      51 -61.2223      52 -61.2156      53 -61.2542      54 -61.3092      55 -61.2278
      56 -61.2196      57 -61.3239      58 -61.3815      59 -61.2527      60 -61.1411
      61 -61.2684      62 -61.2541      63 -61.3272      64 -61.4819      65 -61.2161
      66 -61.2496      67 -61.3346      68 -61.1524      69 -61.2315      70 -61.3019
      71 -61.2581      72 -61.1488      73 -61.1779      74 -61.3234      75 -61.2093
      76 -61.3235      77 -61.2945      78 -61.2115      79 -61.1520      80 -61.0207
      81 -61.2073      82 -61.4821      83 -61.1535      84 -61.2792      85 -61.2938
      86 -61.2483      87 -61.2124      88 -61.2839      89 -61.2108      90 -61.2340
      91 -61.2068      92 -61.2165      93 -61.1796      94 -61.2952      95 -61.3003



 E-fermi :   7.9409     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9408528425

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5291      1.00000
      2     -30.3866      1.00000
      3     -30.3858      1.00000
      4     -30.3781      1.00000
      5     -30.3754      1.00000
      6     -30.3714      1.00000
      7     -30.3415      1.00000
      8     -30.3180      1.00000
      9     -30.3126      1.00000
     10     -30.3118      1.00000
     11     -30.3087      1.00000
     12     -30.3010      1.00000
     13     -30.2984      1.00000
     14     -30.2844      1.00000
     15     -30.2826      1.00000
     16     -30.2773      1.00000
     17     -30.2708      1.00000
     18     -30.2636      1.00000
     19     -30.2626      1.00000
     20     -30.2559      1.00000
     21     -30.2509      1.00000
     22     -30.2249      1.00000
     23     -30.2191      1.00000
     24     -30.2138      1.00000
     25     -30.2072      1.00000
     26     -30.1920      1.00000
     27     -30.1891      1.00000
     28     -30.1856      1.00000
     29     -30.1788      1.00000
     30     -30.1647      1.00000
     31     -28.3540      1.00000
     32     -27.9283      1.00000
     33     -16.1039      1.00000
     34     -16.0438      1.00000
     35     -16.0385      1.00000
     36     -15.7729      1.00000
     37     -15.6936      1.00000
     38     -15.6865      1.00000
     39     -15.6777      1.00000
     40     -15.4070      1.00000
     41     -15.3132      1.00000
     42     -15.2992      1.00000
     43     -15.2833      1.00000
     44     -15.2726      1.00000
     45     -15.2537      1.00000
     46     -15.2492      1.00000
     47     -15.2404      1.00000
     48     -15.2107      1.00000
     49     -15.1792      1.00000
     50     -15.1766      1.00000
     51     -15.1652      1.00000
     52     -15.1634      1.00000
     53     -15.1596      1.00000
     54     -15.1464      1.00000
     55     -15.1411      1.00000
     56     -15.1379      1.00000
     57     -15.1372      1.00000
     58     -15.1345      1.00000
     59     -15.1150      1.00000
     60     -15.1062      1.00000
     61     -15.0996      1.00000
     62     -15.0939      1.00000
     63     -15.0742      1.00000
     64     -15.0181      1.00000
     65     -15.0043      1.00000
     66     -14.9268      1.00000
     67     -14.8964      1.00000
     68     -14.8726      1.00000
     69     -14.5868      1.00000
     70     -14.4435      1.00000
     71     -14.4404      1.00000
     72     -14.4309      1.00000
     73     -14.3772      1.00000
     74     -14.3481      1.00000
     75     -14.3430      1.00000
     76     -14.3163      1.00000
     77     -14.2691      1.00000
     78     -14.2655      1.00000
     79     -14.2577      1.00000
     80     -14.2297      1.00000
     81     -13.8384      1.00000
     82     -13.2827      1.00000
     83     -13.1846      1.00000
     84     -13.1722      1.00000
     85     -13.1566      1.00000
     86     -13.1559      1.00000
     87     -13.1185      1.00000
     88     -13.1149      1.00000
     89     -12.9965      1.00000
     90     -12.7787      1.00000
     91     -12.7740      1.00000
     92     -12.7621      1.00000
     93     -12.7371      1.00000
     94     -12.7367      1.00000
     95     -12.3351      1.00000
     96     -12.0690      1.00000
     97     -12.0623      1.00000
     98     -12.0401      1.00000
     99     -12.0386      1.00000
    100     -12.0353      1.00000
    101     -12.0342      1.00000
    102     -12.0019      1.00000
    103     -11.9800      1.00000
    104     -11.9666      1.00000
    105     -11.9498      1.00000
    106     -11.8969      1.00000
    107     -11.8773      1.00000
    108     -11.7082      1.00000
    109     -11.7023      1.00000
    110     -11.6967      1.00000
    111     -11.6890      1.00000
    112     -11.6777      1.00000
    113     -11.6714      1.00000
    114     -11.6613      1.00000
    115     -11.6601      1.00000
    116     -11.6594      1.00000
    117     -11.6478      1.00000
    118     -11.6381      1.00000
    119     -11.6221      1.00000
    120     -11.6219      1.00000
    121     -11.6133      1.00000
    122     -11.6124      1.00000
    123     -11.6066      1.00000
    124     -11.6045      1.00000
    125     -11.6011      1.00000
    126     -11.5946      1.00000
    127     -11.5929      1.00000
    128     -11.5915      1.00000
    129     -11.5903      1.00000
    130     -11.5885      1.00000
    131     -11.5805      1.00000
    132     -11.5647      1.00000
    133     -11.5604      1.00000
    134     -11.3983      1.00000
    135     -11.3836      1.00000
    136     -11.3478      1.00000
    137     -11.3269      1.00000
    138     -11.0424      1.00000
    139     -10.9966      1.00000
    140     -10.9318      1.00000
    141     -10.9299      1.00000
    142     -10.6878      1.00000
    143     -10.3784      1.00000
    144     -10.0790      1.00000
    145     -10.0709      1.00000
    146     -10.0530      1.00000
    147     -10.0286      1.00000
    148     -10.0148      1.00000
    149      -9.9839      1.00000
    150      -9.9601      1.00000
    151      -9.9369      1.00000
    152      -9.9328      1.00000
    153      -9.9117      1.00000
    154      -9.8472      1.00000
    155      -9.6527      1.00000
    156      -9.6087      1.00000
    157      -9.5717      1.00000
    158      -9.5654      1.00000
    159      -9.5588      1.00000
    160      -9.5188      1.00000
    161      -9.5078      1.00000
    162      -9.4984      1.00000
    163      -9.4935      1.00000
    164      -9.4420      1.00000
    165      -9.4308      1.00000
    166      -9.4296      1.00000
    167      -9.4180      1.00000
    168      -9.3709      1.00000
    169      -9.3658      1.00000
    170      -9.3532      1.00000
    171      -9.2949      1.00000
    172      -9.2900      1.00000
    173      -9.2748      1.00000
    174      -9.2506      1.00000
    175      -9.2412      1.00000
    176      -9.2303      1.00000
    177      -9.2134      1.00000
    178      -9.1655      1.00000
    179      -9.0258      1.00000
    180      -9.0186      1.00000
    181      -9.0097      1.00000
    182      -8.8728      1.00000
    183      -8.8707      1.00000
    184      -8.7879      1.00000
    185      -8.6084      1.00000
    186      -8.4311      1.00000
    187      -8.4123      1.00000
    188      -8.4102      1.00000
    189      -7.7811      1.00000
    190      -7.6769      1.00000
    191      -7.6681      1.00000
    192       0.2620      1.00000
    193       0.2631      1.00000
    194       0.2685      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2860      1.00000
    198       1.1701      1.00000
    199       1.1916      1.00000
    200       1.1936      1.00000
    201       1.2010      1.00000
    202       1.2163      1.00000
    203       1.2516      1.00000
    204       1.2525      1.00000
    205       1.2541      1.00000
    206       1.2614      1.00000
    207       1.2618      1.00000
    208       1.2884      1.00000
    209       1.3244      1.00000
    210       1.3258      1.00000
    211       1.3337      1.00000
    212       1.3442      1.00000
    213       1.3445      1.00000
    214       1.3519      1.00000
    215       1.3606      1.00000
    216       1.3745      1.00000
    217       1.3759      1.00000
    218       1.3878      1.00000
    219       1.4058      1.00000
    220       1.4251      1.00000
    221       1.4590      1.00000
    222       1.4629      1.00000
    223       1.4682      1.00000
    224       1.5879      1.00000
    225       1.5944      1.00000
    226       1.6040      1.00000
    227       1.6306      1.00000
    228       1.6314      1.00000
    229       1.6365      1.00000
    230       1.6398      1.00000
    231       1.6454      1.00000
    232       1.6764      1.00000
    233       1.6768      1.00000
    234       1.6830      1.00000
    235       1.6853      1.00000
    236       1.6954      1.00000
    237       1.6968      1.00000
    238       1.7189      1.00000
    239       1.7218      1.00000
    240       1.7246      1.00000
    241       1.7274      1.00000
    242       1.7442      1.00000
    243       1.7472      1.00000
    244       1.7914      1.00000
    245       1.8179      1.00000
    246       1.8233      1.00000
    247       1.8612      1.00000
    248       1.8720      1.00000
    249       1.8993      1.00000
    250       1.9144      1.00000
    251       1.9812      1.00000
    252       1.9872      1.00000
    253       2.0103      1.00000
    254       2.0158      1.00000
    255       2.0296      1.00000
    256       2.0395      1.00000
    257       2.0965      1.00000
    258       2.1052      1.00000
    259       2.1308      1.00000
    260       2.1530      1.00000
    261       2.1874      1.00000
    262       2.1915      1.00000
    263       2.2422      1.00000
    264       2.2525      1.00000
    265       2.2555      1.00000
    266       2.4911      1.00000
    267       2.4990      1.00000
    268       2.5071      1.00000
    269       2.5121      1.00000
    270       2.5172      1.00000
    271       2.5198      1.00000
    272       2.5418      1.00000
    273       2.5510      1.00000
    274       2.5659      1.00000
    275       2.6657      1.00000
    276       2.6880      1.00000
    277       2.6974      1.00000
    278       2.8863      1.00000
    279       2.9618      1.00000
    280       2.9757      1.00000
    281       2.9779      1.00000
    282       3.0039      1.00000
    283       3.0212      1.00000
    284       3.0349      1.00000
    285       3.0468      1.00000
    286       3.0739      1.00000
    287       3.0853      1.00000
    288       3.1154      1.00000
    289       3.1343      1.00000
    290       3.1351      1.00000
    291       3.1638      1.00000
    292       3.1850      1.00000
    293       3.1948      1.00000
    294       3.2014      1.00000
    295       3.2185      1.00000
    296       3.2369      1.00000
    297       3.2409      1.00000
    298       3.2732      1.00000
    299       3.2791      1.00000
    300       3.2844      1.00000
    301       3.3014      1.00000
    302       3.3105      1.00000
    303       3.3110      1.00000
    304       3.3253      1.00000
    305       3.3290      1.00000
    306       3.3350      1.00000
    307       3.3400      1.00000
    308       3.3642      1.00000
    309       3.3660      1.00000
    310       3.3809      1.00000
    311       3.3831      1.00000
    312       3.3894      1.00000
    313       3.4470      1.00000
    314       3.4526      1.00000
    315       3.4624      1.00000
    316       3.4626      1.00000
    317       3.4715      1.00000
    318       3.5216      1.00000
    319       3.5246      1.00000
    320       3.5339      1.00000
    321       3.5531      1.00000
    322       3.5795      1.00000
    323       3.6036      1.00000
    324       3.6127      1.00000
    325       3.6245      1.00000
    326       3.6303      1.00000
    327       3.6712      1.00000
    328       3.7125      1.00000
    329       3.7261      1.00000
    330       3.7386      1.00000
    331       3.7548      1.00000
    332       3.7933      1.00000
    333       3.7947      1.00000
    334       3.7999      1.00000
    335       3.8430      1.00000
    336       3.8459      1.00000
    337       3.8496      1.00000
    338       3.8718      1.00000
    339       3.8771      1.00000
    340       3.8822      1.00000
    341       3.8838      1.00000
    342       3.9056      1.00000
    343       3.9066      1.00000
    344       3.9076      1.00000
    345       3.9110      1.00000
    346       3.9138      1.00000
    347       3.9383      1.00000
    348       3.9471      1.00000
    349       3.9474      1.00000
    350       3.9840      1.00000
    351       4.0025      1.00000
    352       4.0056      1.00000
    353       4.0165      1.00000
    354       4.0958      1.00000
    355       4.1052      1.00000
    356       4.1090      1.00000
    357       4.3180      1.00000
    358       4.3625      1.00000
    359       4.3939      1.00000
    360       4.4056      1.00000
    361       4.4062      1.00000
    362       4.4210      1.00000
    363       4.4419      1.00000
    364       4.4507      1.00000
    365       4.4640      1.00000
    366       4.4682      1.00000
    367       4.4695      1.00000
    368       4.4846      1.00000
    369       4.6435      1.00000
    370       4.6446      1.00000
    371       4.6534      1.00000
    372       4.7085      1.00000
    373       4.7277      1.00000
    374       4.7292      1.00000
    375       4.7296      1.00000
    376       4.7422      1.00000
    377       4.7623      1.00000
    378       4.7767      1.00000
    379       4.7813      1.00000
    380       4.7894      1.00000
    381       7.7077      1.00000
    382       8.4646      0.00000
    383       8.4675      0.00000
    384       8.4821      0.00000
    385       8.4944      0.00000
    386       8.5510      0.00000
    387       8.5650      0.00000
    388       8.5655      0.00000
    389       8.5708      0.00000
    390       8.5718      0.00000
    391       8.5886      0.00000
    392       8.6217      0.00000
    393       8.6302      0.00000
    394       8.6398      0.00000
    395       8.6430      0.00000
    396       8.6436      0.00000
    397       8.6497      0.00000
    398       8.6531      0.00000
    399       8.6533      0.00000
    400       8.6548      0.00000
    401       8.6555      0.00000
    402       8.6596      0.00000
    403       8.6747      0.00000
    404       8.6783      0.00000
    405       8.6815      0.00000
    406       8.6839      0.00000
    407       8.6968      0.00000
    408       8.7035      0.00000
    409       8.7127      0.00000
    410       8.7148      0.00000
    411       8.7384      0.00000
    412       8.7449      0.00000
    413       8.7547      0.00000
    414       8.7633      0.00000
    415       8.7688      0.00000
    416       8.7703      0.00000
    417       8.7713      0.00000
    418       8.7745      0.00000
    419       8.7768      0.00000
    420       8.7773      0.00000
    421       8.7812      0.00000
    422       8.7836      0.00000
    423       8.7851      0.00000
    424       8.7858      0.00000
    425       8.7888      0.00000
    426       8.7899      0.00000
    427       8.7919      0.00000
    428       8.7926      0.00000
    429       8.7943      0.00000
    430       8.8018      0.00000
    431       8.8087      0.00000
    432       8.8136      0.00000
    433       8.8197      0.00000
    434       8.8214      0.00000
    435       8.8240      0.00000
    436       8.8315      0.00000
    437       8.8395      0.00000
    438       8.8442      0.00000
    439       8.8546      0.00000
    440       8.8569      0.00000
    441       8.8658      0.00000
    442       8.8666      0.00000
    443       8.8740      0.00000
    444       8.8796      0.00000
    445       8.8811      0.00000
    446       8.8861      0.00000
    447       8.8872      0.00000
    448       8.8877      0.00000
    449       8.8958      0.00000
    450       8.9028      0.00000
    451       8.9041      0.00000
    452       8.9297      0.00000
    453       8.9369      0.00000
    454       8.9508      0.00000
    455       8.9525      0.00000
    456       8.9624      0.00000
    457       8.9632      0.00000
    458       8.9672      0.00000
    459       8.9719      0.00000
    460       8.9748      0.00000
    461       8.9772      0.00000
    462       8.9795      0.00000
    463       8.9821      0.00000
    464       8.9848      0.00000
 Fermi energy:         7.9408528425

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5292      1.00000
      2     -30.3867      1.00000
      3     -30.3858      1.00000
      4     -30.3782      1.00000
      5     -30.3754      1.00000
      6     -30.3715      1.00000
      7     -30.3415      1.00000
      8     -30.3181      1.00000
      9     -30.3129      1.00000
     10     -30.3117      1.00000
     11     -30.3085      1.00000
     12     -30.3010      1.00000
     13     -30.2984      1.00000
     14     -30.2844      1.00000
     15     -30.2826      1.00000
     16     -30.2775      1.00000
     17     -30.2707      1.00000
     18     -30.2646      1.00000
     19     -30.2621      1.00000
     20     -30.2558      1.00000
     21     -30.2506      1.00000
     22     -30.2250      1.00000
     23     -30.2190      1.00000
     24     -30.2138      1.00000
     25     -30.2070      1.00000
     26     -30.1925      1.00000
     27     -30.1890      1.00000
     28     -30.1863      1.00000
     29     -30.1781      1.00000
     30     -30.1640      1.00000
     31     -28.3568      1.00000
     32     -27.9257      1.00000
     33     -16.1039      1.00000
     34     -16.0439      1.00000
     35     -16.0386      1.00000
     36     -15.7729      1.00000
     37     -15.6936      1.00000
     38     -15.6866      1.00000
     39     -15.6777      1.00000
     40     -15.4070      1.00000
     41     -15.3133      1.00000
     42     -15.2991      1.00000
     43     -15.2833      1.00000
     44     -15.2728      1.00000
     45     -15.2537      1.00000
     46     -15.2491      1.00000
     47     -15.2404      1.00000
     48     -15.2106      1.00000
     49     -15.1792      1.00000
     50     -15.1766      1.00000
     51     -15.1652      1.00000
     52     -15.1635      1.00000
     53     -15.1596      1.00000
     54     -15.1463      1.00000
     55     -15.1412      1.00000
     56     -15.1379      1.00000
     57     -15.1371      1.00000
     58     -15.1344      1.00000
     59     -15.1150      1.00000
     60     -15.1062      1.00000
     61     -15.0996      1.00000
     62     -15.0939      1.00000
     63     -15.0743      1.00000
     64     -15.0180      1.00000
     65     -15.0041      1.00000
     66     -14.9268      1.00000
     67     -14.8964      1.00000
     68     -14.8726      1.00000
     69     -14.5868      1.00000
     70     -14.4435      1.00000
     71     -14.4404      1.00000
     72     -14.4309      1.00000
     73     -14.3772      1.00000
     74     -14.3482      1.00000
     75     -14.3430      1.00000
     76     -14.3164      1.00000
     77     -14.2690      1.00000
     78     -14.2655      1.00000
     79     -14.2575      1.00000
     80     -14.2298      1.00000
     81     -13.8381      1.00000
     82     -13.2827      1.00000
     83     -13.1846      1.00000
     84     -13.1722      1.00000
     85     -13.1566      1.00000
     86     -13.1559      1.00000
     87     -13.1185      1.00000
     88     -13.1149      1.00000
     89     -12.9965      1.00000
     90     -12.7787      1.00000
     91     -12.7737      1.00000
     92     -12.7623      1.00000
     93     -12.7371      1.00000
     94     -12.7367      1.00000
     95     -12.3352      1.00000
     96     -12.0690      1.00000
     97     -12.0624      1.00000
     98     -12.0406      1.00000
     99     -12.0394      1.00000
    100     -12.0345      1.00000
    101     -12.0338      1.00000
    102     -12.0019      1.00000
    103     -11.9801      1.00000
    104     -11.9668      1.00000
    105     -11.9497      1.00000
    106     -11.8968      1.00000
    107     -11.8773      1.00000
    108     -11.7082      1.00000
    109     -11.7023      1.00000
    110     -11.6967      1.00000
    111     -11.6890      1.00000
    112     -11.6778      1.00000
    113     -11.6714      1.00000
    114     -11.6616      1.00000
    115     -11.6599      1.00000
    116     -11.6592      1.00000
    117     -11.6478      1.00000
    118     -11.6381      1.00000
    119     -11.6222      1.00000
    120     -11.6219      1.00000
    121     -11.6133      1.00000
    122     -11.6123      1.00000
    123     -11.6069      1.00000
    124     -11.6047      1.00000
    125     -11.6010      1.00000
    126     -11.5946      1.00000
    127     -11.5932      1.00000
    128     -11.5911      1.00000
    129     -11.5903      1.00000
    130     -11.5884      1.00000
    131     -11.5804      1.00000
    132     -11.5646      1.00000
    133     -11.5604      1.00000
    134     -11.3984      1.00000
    135     -11.3836      1.00000
    136     -11.3479      1.00000
    137     -11.3265      1.00000
    138     -11.0430      1.00000
    139     -11.0003      1.00000
    140     -10.9318      1.00000
    141     -10.9261      1.00000
    142     -10.6885      1.00000
    143     -10.3780      1.00000
    144     -10.0790      1.00000
    145     -10.0709      1.00000
    146     -10.0530      1.00000
    147     -10.0285      1.00000
    148     -10.0149      1.00000
    149      -9.9839      1.00000
    150      -9.9619      1.00000
    151      -9.9352      1.00000
    152      -9.9344      1.00000
    153      -9.9096      1.00000
    154      -9.8475      1.00000
    155      -9.6527      1.00000
    156      -9.6087      1.00000
    157      -9.5710      1.00000
    158      -9.5655      1.00000
    159      -9.5599      1.00000
    160      -9.5189      1.00000
    161      -9.5076      1.00000
    162      -9.4985      1.00000
    163      -9.4936      1.00000
    164      -9.4409      1.00000
    165      -9.4325      1.00000
    166      -9.4296      1.00000
    167      -9.4178      1.00000
    168      -9.3708      1.00000
    169      -9.3657      1.00000
    170      -9.3532      1.00000
    171      -9.2962      1.00000
    172      -9.2886      1.00000
    173      -9.2749      1.00000
    174      -9.2514      1.00000
    175      -9.2411      1.00000
    176      -9.2293      1.00000
    177      -9.2135      1.00000
    178      -9.1654      1.00000
    179      -9.0266      1.00000
    180      -9.0171      1.00000
    181      -9.0115      1.00000
    182      -8.8738      1.00000
    183      -8.8691      1.00000
    184      -8.7879      1.00000
    185      -8.6081      1.00000
    186      -8.4296      1.00000
    187      -8.4124      1.00000
    188      -8.4104      1.00000
    189      -7.7809      1.00000
    190      -7.6771      1.00000
    191      -7.6679      1.00000
    192       0.2620      1.00000
    193       0.2631      1.00000
    194       0.2685      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2860      1.00000
    198       1.1701      1.00000
    199       1.1920      1.00000
    200       1.1932      1.00000
    201       1.2011      1.00000
    202       1.2162      1.00000
    203       1.2516      1.00000
    204       1.2526      1.00000
    205       1.2541      1.00000
    206       1.2613      1.00000
    207       1.2618      1.00000
    208       1.2884      1.00000
    209       1.3244      1.00000
    210       1.3257      1.00000
    211       1.3337      1.00000
    212       1.3442      1.00000
    213       1.3446      1.00000
    214       1.3520      1.00000
    215       1.3606      1.00000
    216       1.3745      1.00000
    217       1.3760      1.00000
    218       1.3878      1.00000
    219       1.4058      1.00000
    220       1.4250      1.00000
    221       1.4590      1.00000
    222       1.4631      1.00000
    223       1.4680      1.00000
    224       1.5879      1.00000
    225       1.5944      1.00000
    226       1.6040      1.00000
    227       1.6308      1.00000
    228       1.6314      1.00000
    229       1.6366      1.00000
    230       1.6395      1.00000
    231       1.6454      1.00000
    232       1.6764      1.00000
    233       1.6767      1.00000
    234       1.6831      1.00000
    235       1.6852      1.00000
    236       1.6954      1.00000
    237       1.6969      1.00000
    238       1.7189      1.00000
    239       1.7216      1.00000
    240       1.7248      1.00000
    241       1.7274      1.00000
    242       1.7444      1.00000
    243       1.7471      1.00000
    244       1.7914      1.00000
    245       1.8179      1.00000
    246       1.8231      1.00000
    247       1.8606      1.00000
    248       1.8725      1.00000
    249       1.8994      1.00000
    250       1.9144      1.00000
    251       1.9812      1.00000
    252       1.9871      1.00000
    253       2.0103      1.00000
    254       2.0158      1.00000
    255       2.0296      1.00000
    256       2.0394      1.00000
    257       2.0964      1.00000
    258       2.1051      1.00000
    259       2.1307      1.00000
    260       2.1530      1.00000
    261       2.1874      1.00000
    262       2.1915      1.00000
    263       2.2424      1.00000
    264       2.2525      1.00000
    265       2.2555      1.00000
    266       2.4911      1.00000
    267       2.4990      1.00000
    268       2.5071      1.00000
    269       2.5121      1.00000
    270       2.5172      1.00000
    271       2.5198      1.00000
    272       2.5418      1.00000
    273       2.5510      1.00000
    274       2.5659      1.00000
    275       2.6657      1.00000
    276       2.6878      1.00000
    277       2.6976      1.00000
    278       2.8863      1.00000
    279       2.9618      1.00000
    280       2.9757      1.00000
    281       2.9779      1.00000
    282       3.0039      1.00000
    283       3.0212      1.00000
    284       3.0349      1.00000
    285       3.0468      1.00000
    286       3.0738      1.00000
    287       3.0853      1.00000
    288       3.1155      1.00000
    289       3.1341      1.00000
    290       3.1351      1.00000
    291       3.1637      1.00000
    292       3.1849      1.00000
    293       3.1947      1.00000
    294       3.2015      1.00000
    295       3.2185      1.00000
    296       3.2385      1.00000
    297       3.2394      1.00000
    298       3.2733      1.00000
    299       3.2788      1.00000
    300       3.2845      1.00000
    301       3.3015      1.00000
    302       3.3105      1.00000
    303       3.3111      1.00000
    304       3.3256      1.00000
    305       3.3287      1.00000
    306       3.3350      1.00000
    307       3.3400      1.00000
    308       3.3643      1.00000
    309       3.3660      1.00000
    310       3.3807      1.00000
    311       3.3831      1.00000
    312       3.3894      1.00000
    313       3.4470      1.00000
    314       3.4526      1.00000
    315       3.4625      1.00000
    316       3.4627      1.00000
    317       3.4714      1.00000
    318       3.5216      1.00000
    319       3.5246      1.00000
    320       3.5340      1.00000
    321       3.5531      1.00000
    322       3.5796      1.00000
    323       3.6037      1.00000
    324       3.6127      1.00000
    325       3.6243      1.00000
    326       3.6303      1.00000
    327       3.6711      1.00000
    328       3.7126      1.00000
    329       3.7269      1.00000
    330       3.7379      1.00000
    331       3.7548      1.00000
    332       3.7935      1.00000
    333       3.7944      1.00000
    334       3.7998      1.00000
    335       3.8429      1.00000
    336       3.8459      1.00000
    337       3.8496      1.00000
    338       3.8715      1.00000
    339       3.8773      1.00000
    340       3.8820      1.00000
    341       3.8838      1.00000
    342       3.9061      1.00000
    343       3.9070      1.00000
    344       3.9075      1.00000
    345       3.9104      1.00000
    346       3.9136      1.00000
    347       3.9382      1.00000
    348       3.9471      1.00000
    349       3.9474      1.00000
    350       3.9840      1.00000
    351       4.0023      1.00000
    352       4.0062      1.00000
    353       4.0165      1.00000
    354       4.0957      1.00000
    355       4.1053      1.00000
    356       4.1089      1.00000
    357       4.3179      1.00000
    358       4.3625      1.00000
    359       4.3937      1.00000
    360       4.4053      1.00000
    361       4.4065      1.00000
    362       4.4211      1.00000
    363       4.4419      1.00000
    364       4.4501      1.00000
    365       4.4639      1.00000
    366       4.4686      1.00000
    367       4.4696      1.00000
    368       4.4846      1.00000
    369       4.6435      1.00000
    370       4.6447      1.00000
    371       4.6533      1.00000
    372       4.7088      1.00000
    373       4.7273      1.00000
    374       4.7296      1.00000
    375       4.7297      1.00000
    376       4.7422      1.00000
    377       4.7622      1.00000
    378       4.7763      1.00000
    379       4.7818      1.00000
    380       4.7894      1.00000
    381       7.7047      1.00000
    382       8.4645      0.00000
    383       8.4675      0.00000
    384       8.4821      0.00000
    385       8.4943      0.00000
    386       8.5508      0.00000
    387       8.5650      0.00000
    388       8.5654      0.00000
    389       8.5707      0.00000
    390       8.5713      0.00000
    391       8.5887      0.00000
    392       8.6217      0.00000
    393       8.6303      0.00000
    394       8.6396      0.00000
    395       8.6432      0.00000
    396       8.6436      0.00000
    397       8.6487      0.00000
    398       8.6523      0.00000
    399       8.6542      0.00000
    400       8.6551      0.00000
    401       8.6557      0.00000
    402       8.6595      0.00000
    403       8.6755      0.00000
    404       8.6775      0.00000
    405       8.6814      0.00000
    406       8.6841      0.00000
    407       8.6967      0.00000
    408       8.7034      0.00000
    409       8.7122      0.00000
    410       8.7156      0.00000
    411       8.7384      0.00000
    412       8.7450      0.00000
    413       8.7545      0.00000
    414       8.7632      0.00000
    415       8.7688      0.00000
    416       8.7702      0.00000
    417       8.7711      0.00000
    418       8.7744      0.00000
    419       8.7768      0.00000
    420       8.7772      0.00000
    421       8.7813      0.00000
    422       8.7833      0.00000
    423       8.7854      0.00000
    424       8.7858      0.00000
    425       8.7889      0.00000
    426       8.7898      0.00000
    427       8.7919      0.00000
    428       8.7926      0.00000
    429       8.7943      0.00000
    430       8.8018      0.00000
    431       8.8086      0.00000
    432       8.8136      0.00000
    433       8.8200      0.00000
    434       8.8209      0.00000
    435       8.8241      0.00000
    436       8.8316      0.00000
    437       8.8396      0.00000
    438       8.8444      0.00000
    439       8.8544      0.00000
    440       8.8565      0.00000
    441       8.8658      0.00000
    442       8.8670      0.00000
    443       8.8740      0.00000
    444       8.8796      0.00000
    445       8.8812      0.00000
    446       8.8861      0.00000
    447       8.8875      0.00000
    448       8.8877      0.00000
    449       8.8959      0.00000
    450       8.9029      0.00000
    451       8.9042      0.00000
    452       8.9294      0.00000
    453       8.9370      0.00000
    454       8.9508      0.00000
    455       8.9525      0.00000
    456       8.9623      0.00000
    457       8.9632      0.00000
    458       8.9672      0.00000
    459       8.9718      0.00000
    460       8.9749      0.00000
    461       8.9772      0.00000
    462       8.9790      0.00000
    463       8.9827      0.00000
    464       8.9875      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.758 -16.335   0.003   0.001   0.010  -0.002  -0.001  -0.007
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.000   0.004
  0.003  -0.002  10.597   0.002  -0.002  -5.315  -0.001   0.002
  0.001  -0.001   0.002  10.597  -0.002  -0.001  -5.316   0.002
  0.010  -0.005  -0.002  -0.002  10.596   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.000  -0.001  -5.316   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.000
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.000
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.759 -16.335   0.003   0.001   0.010  -0.002  -0.001  -0.007
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.000   0.004
  0.003  -0.002  10.597   0.002  -0.002  -5.315  -0.001   0.002
  0.001  -0.001   0.002  10.597  -0.002  -0.001  -5.316   0.002
  0.010  -0.005  -0.002  -0.002  10.596   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.000  -0.001  -5.316   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.000
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.000
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.002   0.000   0.010  -0.001  -0.000  -0.003  -0.012   0.014   0.001  -0.010   0.001  -0.002   0.004   0.000
  0.000   0.002   2.060   0.001  -0.000  -0.082  -0.000   0.000   0.005   0.003   0.001   0.001   0.001  -0.000   0.000   0.000
  0.000   0.000   0.001   2.060  -0.000  -0.000  -0.083   0.000   0.001   0.003  -0.002   0.006  -0.001   0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.083   0.000   0.000   0.018  -0.000  -0.000  -0.001   0.001  -0.003   0.000  -0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.012   0.005   0.001   0.002  -0.003  -0.000  -0.001   0.769  -0.008   0.001   0.016   0.002   0.151  -0.001   0.000
  0.000   0.014   0.003   0.003   0.000  -0.001  -0.001  -0.000  -0.008   0.767  -0.002  -0.011  -0.002  -0.001   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.001  -0.002   0.265  -0.005  -0.001   0.000  -0.000   0.047
  0.000  -0.010   0.001   0.006   0.000  -0.000  -0.003  -0.000   0.016  -0.011  -0.005   0.770   0.001   0.004  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.002  -0.002  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.151  -0.001   0.000   0.004   0.001   0.031  -0.000   0.000
  0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.004  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.047   0.000  -0.000  -0.000
  0.000   0.029   0.253   0.007  -0.005  -0.162  -0.006   0.002   0.035   0.009  -0.003  -0.010   0.013   0.006   0.001  -0.000
 -0.000   0.013  -0.005  -0.008   0.012   0.004   0.007  -0.016   0.030   0.094   0.013   0.047  -0.018   0.006   0.019   0.003
 -0.002   0.021   0.190  -0.006   0.001  -0.125  -0.004   0.002   0.029  -0.018   0.016   0.015   0.002   0.005  -0.004   0.002
  0.002  -0.027  -0.006  -0.313   0.001   0.009   0.204  -0.000   0.001  -0.006   0.011  -0.041   0.006   0.000  -0.001   0.002
 -0.001   0.040   0.001  -0.015   0.188   0.002   0.007  -0.126   0.017   0.016   0.030  -0.018   0.003   0.004   0.003   0.005
  0.003  -0.006   0.006   0.007  -0.005   0.001  -0.001  -0.000  -0.016   0.020   0.003   0.005   0.009  -0.003   0.004   0.000
 -0.000  -0.042   0.012   0.001  -0.240  -0.006  -0.002   0.160   0.005  -0.017   0.006  -0.014   0.021   0.001  -0.003   0.001
 -0.000  -0.033  -0.320  -0.008   0.007   0.185   0.006  -0.003  -0.040  -0.010   0.003   0.010  -0.015  -0.007  -0.001   0.000
  0.000  -0.015   0.008   0.011  -0.015  -0.006  -0.009   0.017  -0.033  -0.105  -0.015  -0.052   0.020  -0.006  -0.021  -0.003
  0.002  -0.023  -0.241   0.007   0.000   0.143   0.004  -0.002  -0.033   0.019  -0.018  -0.016  -0.003  -0.006   0.004  -0.003
 -0.002   0.030   0.007   0.397  -0.002  -0.010  -0.232   0.001  -0.001   0.008  -0.013   0.047  -0.007  -0.000   0.001  -0.002
  0.001  -0.046   0.000   0.019  -0.240  -0.002  -0.008   0.143  -0.019  -0.017  -0.033   0.020  -0.004  -0.004  -0.003  -0.006
 -0.004   0.006  -0.007  -0.008   0.005  -0.001   0.001   0.000   0.017  -0.022  -0.003  -0.005  -0.010   0.004  -0.004  -0.000
 -0.000   0.048  -0.015  -0.002   0.306   0.007   0.003  -0.183  -0.005   0.019  -0.007   0.016  -0.023  -0.001   0.004  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.032   5.847   0.951   0.785   9.615
    3        2.032   5.847   0.949   0.784   9.612
    4        2.031   5.846   0.941   0.779   9.597
    5        2.030   5.844   0.930   0.774   9.577
    6        2.031   5.845   0.938   0.779   9.593
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.844   0.939   0.780   9.594
    9        2.042   5.840   1.025   0.813   9.719
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.940   0.780   9.595
   12        2.030   5.844   0.930   0.774   9.577
   13        2.031   5.846   0.941   0.779   9.597
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.947   0.786   9.612
   16        2.030   5.844   0.930   0.774   9.577
   17        2.073   5.814   0.737   1.178   9.801
   18        2.030   5.845   0.935   0.777   9.587
   19        2.032   5.847   0.949   0.784   9.612
   20        2.042   5.839   1.023   0.812   9.716
   21        2.073   5.814   0.737   1.177   9.800
   22        2.032   5.847   0.948   0.786   9.613
   23        2.032   5.847   0.949   0.783   9.611
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.846   0.945   0.784   9.608
   26        2.032   5.847   0.948   0.786   9.613
   27        2.031   5.845   0.939   0.779   9.594
   28        2.030   5.845   0.935   0.777   9.587
   29        2.032   5.847   0.951   0.785   9.615
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.847   0.947   0.786   9.612
   32        2.031   5.846   0.942   0.780   9.600
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.577   3.515   0.000   0.000   5.092
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.512   0.000   0.000   5.089
   40        1.577   3.507   0.000   0.000   5.083
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.513   0.000   0.000   5.090
   45        1.576   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.086
   47        1.577   3.515   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.084
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.079
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.508   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.497   0.000   0.000   5.071
   73        1.576   3.507   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.578   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.081
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.081
   82        1.578   3.521   0.000   0.000   5.099
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.098
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.576   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.505   0.000   0.000   5.082
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.885  25.840 628.122



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9        0.000   0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.000   0.001
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.884  -0.892
   18        0.000   0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000   0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000   0.000
   21       -0.004  -0.007   0.019   0.883   0.892
   22       -0.000  -0.000   0.001   0.010   0.011
   23        0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28        0.000   0.000  -0.000  -0.000  -0.000
   29       -0.000   0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32        0.000  -0.000  -0.000   0.000   0.000
   33       -0.000   0.000   0.000   0.000   0.000
   34        0.000   0.004   0.000   0.000   0.004
   35       -0.000  -0.000   0.000   0.000  -0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000  -0.000   0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69        0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000   0.000  -0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000   0.000  -0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.011
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.001  -0.000

    CHARGE:  cpu time      0.0756: real time      0.0756
    FORLOC:  cpu time      0.0148: real time      0.0148
    FORHF :  cpu time     55.2184: real time     55.2524
    FORNL :  cpu time      0.6430: real time      0.6439
    STRESS:  cpu time      1.9390: real time      1.9407
    FORCOR:  cpu time      0.2768: real time      0.2772
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.64924-18364.92293-18354.73168    -5.01524     3.22391   -12.42045
  Hartree  3586.17182  3584.50902  3586.46052    -2.14533     1.32513     3.23617
  E(xc)   -2770.20303 -2770.22349 -2770.20453    -0.01177     0.00761    -0.13551
  Local   -1465.08975 -1452.55577 -1465.30825     7.12166    -4.47520     7.21918
  n-local   724.55695   725.04481   724.62227     0.17032    -0.14843     1.53503
  augment  -572.52208  -572.91956  -572.51670     0.02777    -0.02313     1.57816
  Kinetic 15511.39875 15510.44687 15511.39541    -0.21337     0.08857    -1.47996
  Fock     -982.52267  -981.62543  -982.52759     0.08313    -0.07774    -1.79931
  -------------------------------------------------------------------------------------
  Total      37.31284    37.92562    37.36156     0.01717    -0.07926    -2.26669
  in kB      48.37318    49.16760    48.43633     0.02226    -0.10276    -2.93858
  external pressure =       48.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.236E+01 -.139E+02 -.122E+02   -.275E+01 0.137E+02 0.121E+02   0.307E+00 0.109E+00 0.551E-01   -.104E-02 -.587E-04 0.518E-03
   0.117E+02 0.725E+00 -.115E+02   -.116E+02 -.181E+00 0.115E+02   -.390E-01 -.432E+00 0.345E-01   -.707E-03 0.115E-02 0.601E-03
   0.125E+02 -.141E+02 -.216E+01   -.124E+02 0.139E+02 0.259E+01   -.565E-01 0.105E+00 -.323E+00   -.585E-03 0.159E-03 -.500E-03
   -.516E+01 -.765E+01 -.583E+01   0.518E+01 0.744E+01 0.582E+01   -.192E-01 0.165E+00 0.109E-01   0.106E-02 0.377E-03 0.609E-03
   -.378E+02 -.389E+02 -.457E+02   0.371E+02 0.388E+02 0.453E+02   0.558E+00 0.694E-01 0.260E+00   0.876E-03 0.159E-02 0.846E-03
   0.419E+02 0.397E+02 -.423E+02   -.416E+02 -.388E+02 0.421E+02   -.226E+00 -.735E+00 0.162E+00   -.155E-02 -.351E-03 0.789E-03
   0.549E+01 0.340E+01 -.471E+01   -.549E+01 -.359E+01 0.468E+01   -.119E-01 0.139E+00 0.152E-01   -.546E-03 -.911E-03 0.765E-03
   -.425E+02 -.472E+02 -.416E+02   0.417E+02 0.463E+02 0.409E+02   0.604E+00 0.744E+00 0.584E+00   0.893E-03 -.135E-03 -.108E-03
   0.117E+03 -.112E+03 -.118E+03   -.116E+03 0.111E+03 0.117E+03   -.105E+01 0.821E+00 0.109E+01   -.134E-02 0.942E-03 -.344E-03
   0.429E+02 0.402E+02 -.420E+02   -.427E+02 -.393E+02 0.418E+02   -.153E+00 -.749E+00 0.219E+00   -.644E-03 -.372E-03 0.806E-04
   0.415E+02 -.463E+02 0.419E+02   -.407E+02 0.454E+02 -.411E+02   -.584E+00 0.707E+00 -.599E+00   -.107E-02 -.900E-04 -.875E-03
   0.461E+02 -.389E+02 0.376E+02   -.458E+02 0.388E+02 -.368E+02   -.241E+00 0.594E-01 -.560E+00   -.108E-02 0.150E-02 -.780E-03
   0.603E+01 -.677E+01 0.526E+01   -.605E+01 0.657E+01 -.530E+01   -.144E-02 0.149E+00 0.269E-01   -.579E-03 0.391E-03 -.880E-05
   -.193E+02 0.265E+01 -.191E+02   0.196E+02 -.291E+01 0.194E+02   -.224E+00 0.191E+00 -.235E+00   0.114E-02 -.166E-03 0.947E-03
   0.569E+00 0.171E+02 -.192E+02   -.119E+00 -.175E+02 0.196E+02   -.344E+00 0.317E+00 -.250E+00   0.747E-03 -.137E-02 0.972E-03
   -.453E+02 -.388E+02 -.379E+02   0.449E+02 0.387E+02 0.372E+02   0.233E+00 0.628E-01 0.566E+00   0.887E-03 0.125E-02 -.241E-04
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.115E+03   0.214E+00 -.290E+00 0.209E+00   0.997E-03 -.154E-02 0.302E-03
   0.385E+02 0.413E+02 -.390E+02   -.383E+02 -.418E+02 0.388E+02   -.159E+00 0.351E+00 0.164E+00   -.102E-02 -.120E-02 0.189E-03
   -.134E+02 -.144E+02 0.151E+01   0.133E+02 0.143E+02 -.193E+01   0.818E-01 0.120E+00 0.338E+00   0.872E-03 0.847E-05 -.884E-03
   -.118E+03 -.113E+03 0.117E+03   0.117E+03 0.112E+03 -.116E+03   0.109E+01 0.850E+00 -.106E+01   0.664E-03 0.902E-03 -.761E-03
   0.115E+03 0.116E+03 0.115E+03   -.116E+03 -.116E+03 -.115E+03   -.205E+00 -.318E+00 -.227E+00   -.679E-03 0.386E-03 0.301E-03
   0.201E+02 0.178E+02 -.145E+01   -.204E+02 -.182E+02 0.102E+01   0.238E+00 0.303E+00 0.349E+00   -.106E-02 -.127E-02 -.713E-03
   -.187E+01 -.142E+02 0.131E+02   0.230E+01 0.141E+02 -.130E+02   -.328E+00 0.111E+00 -.707E-01   0.102E-02 0.566E-04 0.140E-03
   0.376E+02 -.392E+02 0.455E+02   -.369E+02 0.391E+02 -.452E+02   -.558E+00 0.689E-01 -.237E+00   -.952E-03 0.160E-02 -.207E-05
   0.201E+02 0.196E+01 0.196E+02   -.204E+02 -.223E+01 -.199E+02   0.215E+00 0.203E+00 0.218E+00   -.121E-02 -.147E-03 0.669E-04
   -.183E+02 0.175E+02 0.452E+00   0.186E+02 -.179E+02 -.185E-01   -.287E+00 0.308E+00 -.323E+00   0.777E-03 -.107E-02 0.902E-05
   -.429E+02 0.400E+02 0.424E+02   0.426E+02 -.391E+02 -.421E+02   0.161E+00 -.734E+00 -.244E+00   0.694E-03 -.242E-03 -.687E-03
   -.385E+02 0.419E+02 0.378E+02   0.383E+02 -.423E+02 -.376E+02   0.129E+00 0.341E+00 -.137E+00   0.107E-02 -.143E-02 -.423E-03
   -.123E+02 0.119E+01 0.119E+02   0.122E+02 -.629E+00 -.119E+02   0.554E-01 -.443E+00 -.359E-01   0.819E-03 0.160E-02 0.115E-03
   -.429E+02 0.399E+02 0.432E+02   0.426E+02 -.389E+02 -.430E+02   0.239E+00 -.734E+00 -.162E+00   0.115E-02 -.316E-04 0.125E-03
   -.926E+00 0.184E+02 0.189E+02   0.520E+00 -.188E+02 -.193E+02   0.321E+00 0.283E+00 0.277E+00   -.112E-02 -.165E-02 -.114E-03
   -.444E+01 0.323E+01 0.522E+01   0.444E+01 -.342E+01 -.522E+01   -.459E-02 0.140E+00 -.119E-01   0.116E-02 -.824E-03 0.337E-03
   -.341E+00 -.385E+01 0.515E-01   0.382E+00 0.408E+01 -.339E-01   -.451E-01 -.204E+00 -.140E-01   -.126E-03 0.676E-03 -.544E-03
   -.406E+02 0.396E+02 0.526E+01   0.414E+02 -.402E+02 -.522E+01   -.705E+00 0.501E+00 -.543E-01   0.469E-03 -.722E-03 -.283E-03
   -.275E+02 -.141E+02 0.273E+02   0.275E+02 0.153E+02 -.272E+02   0.438E-01 -.106E+01 -.281E-01   0.713E-03 0.407E-03 -.605E-03
   0.409E+02 0.393E+02 -.555E+01   -.418E+02 -.399E+02 0.551E+01   0.751E+00 0.512E+00 0.405E-01   -.366E-03 -.682E-03 0.419E-03
   0.187E+00 0.212E+01 0.331E+00   -.190E+00 -.232E+01 -.333E+00   -.420E-02 0.156E+00 -.546E-02   0.219E-03 -.957E-04 -.589E-03
   -.281E+02 -.276E+02 0.101E+02   0.281E+02 0.277E+02 -.109E+02   0.616E-01 -.116E+00 0.718E+00   0.616E-03 0.250E-03 -.387E-03
   0.398E+02 -.875E+01 0.395E+02   -.405E+02 0.899E+01 -.403E+02   0.660E+00 -.211E+00 0.673E+00   -.724E-03 0.596E-03 0.338E-04
   0.659E+01 0.699E+01 0.793E+01   -.708E+01 -.682E+01 -.794E+01   0.422E+00 -.156E+00 0.727E-02   0.794E-04 -.281E-03 -.255E-03
   -.690E+01 -.161E+01 0.695E+01   0.677E+01 0.196E+01 -.688E+01   0.114E+00 -.320E+00 -.486E-01   0.535E-03 -.450E-03 -.673E-04
   -.239E-01 -.569E+01 -.609E-01   0.575E-01 0.625E+01 0.808E-01   -.411E-01 -.516E+00 -.913E-02   0.351E-03 0.724E-03 0.130E-03
   -.790E+01 0.692E+01 -.637E+01   0.784E+01 -.674E+01 0.689E+01   0.494E-01 -.168E+00 -.441E+00   0.881E-03 -.927E-04 0.526E-03
   -.403E+02 -.884E+01 -.399E+02   0.411E+02 0.910E+01 0.406E+02   -.704E+00 -.221E+00 -.661E+00   0.417E-03 0.542E-03 0.482E-03
   -.284E+00 0.458E+01 0.121E+00   0.293E+00 -.585E+01 -.110E+00   -.130E-01 0.111E+01 -.576E-02   0.310E-04 -.340E-03 -.276E-03
   0.278E+02 -.277E+02 -.106E+02   -.278E+02 0.278E+02 0.115E+02   -.331E-01 -.120E+00 -.761E+00   -.792E-03 0.553E-03 -.852E-03
   -.539E+01 0.395E+02 0.403E+02   0.537E+01 -.401E+02 -.411E+02   0.181E-01 0.510E+00 0.710E+00   0.722E-04 -.891E-03 0.894E-04
   0.855E+01 0.801E+01 0.811E+01   -.858E+01 -.882E+01 -.811E+01   0.323E-01 0.683E+00 -.509E-04   -.647E-03 -.265E-03 -.567E-03
   -.174E+01 -.808E+01 0.759E+01   0.222E+01 0.820E+01 -.762E+01   -.410E+00 -.128E+00 0.368E-01   -.192E-03 0.715E-03 -.297E-03
   -.364E+00 -.371E+01 0.312E+00   0.396E+00 0.392E+01 -.352E+00   -.372E-01 -.189E+00 0.363E-01   0.110E-03 0.707E-03 0.350E-03
   0.829E+01 0.697E+01 0.670E+01   -.830E+01 -.680E+01 -.724E+01   0.175E-02 -.164E+00 0.455E+00   -.757E-03 -.668E-03 0.389E-03
   0.786E+00 -.608E+00 0.686E-01   -.834E+00 0.668E+00 -.676E-01   0.341E-01 -.823E-01 0.455E-02   0.206E-03 0.217E-03 0.163E-03
   -.744E+01 -.831E+01 0.197E+01   0.741E+01 0.845E+01 -.245E+01   0.166E-01 -.130E+00 0.408E+00   0.508E-03 0.808E-03 0.390E-03
   0.266E+02 -.143E+02 -.272E+02   -.265E+02 0.155E+02 0.272E+02   -.873E-01 -.105E+01 0.435E-01   -.105E-02 0.771E-04 0.502E-03
   -.620E+01 0.674E+01 -.782E+01   0.672E+01 -.656E+01 0.777E+01   -.444E+00 -.171E+00 0.453E-01   0.142E-03 -.502E-03 0.501E-03
   -.822E+01 0.764E+01 -.804E+01   0.818E+01 -.842E+01 0.802E+01   0.377E-01 0.667E+00 0.150E-01   0.870E-03 -.862E-03 0.184E-03
   -.998E+01 -.277E+02 0.276E+02   0.108E+02 0.278E+02 -.275E+02   -.732E+00 -.902E-01 -.840E-01   -.380E-03 0.418E-03 -.550E-03
   0.353E+00 0.212E+01 -.254E+00   -.386E+00 -.232E+01 0.279E+00   0.112E-01 0.158E+00 -.846E-02   -.211E-03 -.368E-03 0.478E-03
   0.762E+01 -.779E+01 -.151E+01   -.762E+01 0.790E+01 0.198E+01   0.497E-02 -.960E-01 -.402E+00   -.346E-03 0.646E-03 -.219E-03
   0.531E+01 0.394E+02 -.407E+02   -.526E+01 -.400E+02 0.415E+02   -.643E-01 0.510E+00 -.745E+00   -.181E-03 -.649E-03 0.444E-03
   0.715E+01 -.908E+00 -.697E+01   -.710E+01 0.120E+01 0.690E+01   -.410E-01 -.269E+00 0.706E-01   -.284E-03 -.302E-03 0.225E-04
   0.136E+01 -.801E+01 -.743E+01   -.180E+01 0.814E+01 0.741E+01   0.380E+00 -.110E+00 0.215E-01   0.161E-04 0.540E-03 -.164E-03
   0.105E+02 -.272E+02 -.281E+02   -.114E+02 0.273E+02 0.280E+02   0.719E+00 -.884E-01 0.343E-01   -.895E-04 0.218E-03 0.546E-04
   0.117E+01 0.889E+00 -.161E+01   0.455E+00 -.266E+01 0.317E-01   -.141E+01 0.155E+01 0.139E+01   -.277E-03 0.337E-03 -.336E-03
   -.197E+01 -.206E+01 -.178E+02   0.183E+01 0.213E+01 0.179E+02   0.115E+00 -.763E-01 -.142E+00   0.194E-03 0.296E-03 0.542E-04
   0.166E+00 -.184E+02 0.386E+00   -.175E+00 0.188E+02 -.397E+00   -.213E-02 -.333E+00 -.305E-02   0.406E-04 0.452E-03 -.683E-03
   -.127E+02 -.166E+02 -.126E+02   0.121E+02 0.166E+02 0.121E+02   0.461E+00 0.464E-01 0.451E+00   0.608E-03 0.411E-03 0.865E-04
   0.202E+02 -.198E+02 -.795E+02   -.215E+02 0.209E+02 0.795E+02   0.111E+01 -.954E+00 -.355E-01   -.486E-03 0.522E-03 0.499E-03
   0.183E+02 0.138E+02 -.180E+02   -.184E+02 -.134E+02 0.181E+02   0.587E-01 -.360E+00 -.609E-01   -.855E-03 -.695E-03 0.364E-03
   -.130E+01 0.199E+01 0.415E+00   0.138E+01 -.220E+01 -.753E+00   -.714E-01 0.167E+00 0.307E+00   0.247E-03 -.262E-03 0.102E-03
   0.225E+00 -.728E+02 0.167E-01   -.228E+00 0.719E+02 -.289E-01   -.681E-02 0.782E+00 0.138E-01   -.338E-03 -.236E-03 -.659E-03
   0.803E+02 -.195E+02 -.200E+02   -.804E+02 0.206E+02 0.212E+02   0.804E-01 -.938E+00 -.107E+01   -.965E-03 0.349E-03 0.415E-04
   0.281E-01 0.171E+02 0.365E+00   -.388E-01 -.170E+02 -.392E+00   0.221E-02 -.373E-01 0.164E-01   0.159E-03 -.471E-03 -.111E-03
   0.126E+02 -.168E+02 0.124E+02   -.121E+02 0.168E+02 -.119E+02   -.452E+00 0.384E-01 -.467E+00   -.121E-02 0.450E-03 -.798E-03
   0.282E+01 -.198E+01 0.173E+02   -.277E+01 0.203E+01 -.175E+02   -.418E-01 -.586E-01 0.133E+00   -.143E-03 0.561E-03 -.600E-03
   -.826E-01 0.375E+01 -.180E+00   0.900E-01 -.442E+01 0.199E+00   -.971E-02 0.571E+00 -.804E-02   0.141E-03 0.107E-02 0.843E-04
   -.157E+02 0.169E+02 -.150E+02   0.151E+02 -.164E+02 0.143E+02   0.591E+00 -.476E+00 0.637E+00   0.834E-03 -.613E-03 0.276E-03
   0.231E+01 0.197E+01 -.183E+02   -.242E+01 -.198E+01 0.184E+02   0.900E-01 0.187E-02 -.159E+00   -.832E-04 -.684E-03 0.216E-03
   -.795E+02 -.196E+02 0.197E+02   0.795E+02 0.206E+02 -.209E+02   -.246E-01 -.921E+00 0.106E+01   0.395E-03 0.893E-04 -.329E-03
   -.129E+00 0.888E+02 0.143E+00   0.147E+00 -.900E+02 -.155E+00   -.204E-01 0.103E+01 -.804E-02   -.154E-03 -.670E-03 0.501E-03
   0.185E+02 0.227E+01 -.254E+01   -.186E+02 -.229E+01 0.269E+01   0.158E+00 0.156E-01 -.139E+00   -.448E-03 -.698E-03 -.219E-03
   -.161E+01 0.823E+00 0.133E+01   0.894E-02 -.259E+01 0.273E+00   0.141E+01 0.155E+01 -.140E+01   0.538E-03 0.767E-03 -.397E-03
   -.192E+02 -.196E+02 0.798E+02   0.204E+02 0.207E+02 -.799E+02   -.102E+01 -.938E+00 0.600E-01   0.456E-03 0.246E-03 0.404E-03
   0.147E+02 0.169E+02 0.152E+02   -.140E+02 -.163E+02 -.146E+02   -.643E+00 -.483E+00 -.573E+00   -.892E-03 -.670E-03 0.654E-04
   0.119E+01 0.237E+01 -.113E+01   -.123E+01 -.262E+01 0.153E+01   0.188E-01 0.205E+00 -.333E+00   0.336E-03 0.614E-04 -.490E-03
   -.783E-01 -.185E+02 0.362E-01   0.862E-01 0.188E+02 -.186E-01   -.122E-01 -.336E+00 -.103E-01   -.205E-04 0.385E-03 0.180E-03
   0.179E+02 -.253E+01 0.252E+01   -.180E+02 0.262E+01 -.239E+01   0.149E+00 -.996E-01 -.101E+00   -.703E-03 0.311E-03 0.135E-03
   0.349E+00 0.236E+01 0.309E+00   -.343E+00 -.232E+01 -.336E+00   -.139E-01 -.778E-01 0.185E-01   0.627E-03 0.189E-03 0.882E-03
   -.187E+02 0.230E+01 0.218E+01   0.189E+02 -.236E+01 -.230E+01   -.195E+00 0.437E-01 0.101E+00   0.554E-03 -.721E-03 -.498E-03
   -.193E+02 0.137E+02 0.186E+02   0.194E+02 -.133E+02 -.187E+02   -.133E+00 -.371E+00 0.110E+00   0.739E-03 -.788E-03 -.349E-03
   -.259E+01 0.240E+01 0.186E+02   0.275E+01 -.243E+01 -.188E+02   -.147E+00 0.175E-01 0.206E+00   0.275E-03 -.607E-03 -.583E-04
   -.175E+02 -.196E+01 -.230E+01   0.177E+02 0.202E+01 0.222E+01   -.113E+00 -.631E-01 0.652E-01   0.830E-03 0.635E-03 0.473E-03
   -.663E+00 0.170E+02 0.739E+00   0.690E+00 -.169E+02 -.794E+00   -.306E-01 -.438E-01 0.479E-01   0.111E-03 -.750E-03 0.369E-03
   -.131E+01 0.206E+01 0.148E+01   0.174E+01 -.226E+01 -.156E+01   -.378E+00 0.166E+00 0.720E-01   -.456E-03 -.855E-04 0.268E-03
   0.124E+00 0.202E+01 -.114E+01   -.460E+00 -.224E+01 0.120E+01   0.303E+00 0.168E+00 -.433E-01   0.852E-03 -.441E-03 0.459E-03
 -----------------------------------------------------------------------------------------------
   0.843E-01 -.391E+01 -.219E+00   0.709E-13 -.295E-12 -.737E-12   -.229E+00 0.122E+01 0.292E+00   0.652E-03 -.127E-02 0.926E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37437      0.01167     -0.03062         0.002605      0.003517     -0.005335
      8.07747      2.71821     -0.03124        -0.003851     -0.009637     -0.007381
      8.07706      0.01220      2.67293        -0.008707      0.001659      0.003159
      0.01373      0.02591     10.72645        -0.005282      0.005536     -0.003102
      2.69040      2.71601     -0.00056         0.004580     -0.001357     -0.004884
      5.37907      5.40592     -0.00464         0.020186      0.008392     -0.003729
      8.05821      8.06987     10.72241        -0.015907     -0.006145     -0.005662
      2.68516      0.05126      2.66725         0.004416      0.003134      0.009143
      5.47829      2.63884      2.56682         0.007177      0.003691      0.013696
      8.05417      5.40575      2.66856        -0.013418      0.009940     -0.002292
      5.37938      0.05339      5.36068         0.010956     -0.010778      0.009850
      8.04852      2.71839      5.35459        -0.005161     -0.001327      0.014684
      8.05289      0.02813      8.03177        -0.015929     -0.010613     -0.005060
      0.00402      5.39395     -0.01127        -0.003078     -0.008296     -0.012289
      2.69864      8.08460     -0.01235         0.002154      0.003939      0.000291
      0.01661      2.71730      2.67219        -0.003539     -0.006393      0.014208
      2.63334      5.48267      2.61893         0.005406      0.000821      0.000909
      5.37842      8.09199      2.67008         0.005424     -0.006365      0.016440
     -0.01179      0.01234      5.35423        -0.000743      0.005104      0.010602
      2.58788      2.63909      5.45999        -0.008038     -0.002810      0.011371
      5.42982      5.48218      5.41533         0.016302      0.014722     -0.002012
      8.06208      8.08624      5.34908        -0.029720     -0.006767      0.018571
      2.69198      0.01147      8.05920         0.004804      0.009065     -0.009231
      5.37435      2.71795      8.03075         0.009391     -0.005169     -0.009659
      8.06128      5.39514      8.04503        -0.019080     -0.000075     -0.028642
      0.00366      8.08475      2.68176        -0.007437      0.011322      0.011291
      0.01077      5.40659      5.36400        -0.014996     -0.000829      0.014825
      2.68614      8.09208      5.36249         0.012717      0.004695      0.001655
     -0.01207      2.71837      8.05864        -0.003063     -0.008882     -0.002148
      2.68359      5.40525      8.03966         0.003670      0.010571     -0.006509
      5.36610      8.08648      8.04550         0.013980     -0.010702     -0.025132
      0.00800      8.06983      8.04143        -0.012261     -0.003105     -0.014635
      9.39901      4.04582      4.01426        -0.002535      0.013957      0.001859
      1.28332      6.80034      4.05743         0.002971     -0.004431     -0.006116
      1.30871      4.03687      6.74023        -0.004647      0.003829      0.000632
      6.78293      6.79774      3.97735         0.010065      0.007229      0.000388
      9.39764      9.41587      4.01474         0.001128     -0.004233     -0.007349
      1.32871      1.34094      4.04140         0.012005      0.000941      0.002786
      6.76479      4.03174      6.74395         0.002078     -0.001476      0.014578
      9.41324      6.73305      6.69855         0.003297     -0.006881     -0.007664
      1.34552      9.40706      6.70219         0.003656      0.002552      0.004626
      9.39875      4.05153      9.37870        -0.005923     -0.008937      0.012883
      1.35222      6.73069      9.36462         0.001005     -0.001411      0.013624
      1.30167      4.02962      1.28468         0.003661      0.009028      0.004637
      4.02989      9.53241      4.01714         0.003692      0.013080      0.001815
      6.73625      1.33884      3.98316         0.006006      0.010096     -0.001108
      3.99011      6.79935      6.76735        -0.004764      0.000680     -0.000564
      6.70881      9.46060      6.68987        -0.004864     -0.012061     -0.004904
      9.37103      1.37326      6.69390         0.010578     -0.012707      0.002462
      4.03160      4.04549      9.38557        -0.001768      0.007699      0.003827
      6.71402      6.73084      9.40252        -0.010994     -0.006901     -0.008098
      9.39906      9.42017      9.37886        -0.002451     -0.014900      0.010244
      1.35318      1.36906      9.40753        -0.006598      0.001121     -0.006335
      6.75688      4.03780      1.28764         0.006890      0.005977     -0.000498
      9.37813      6.72934      1.33770         0.020528      0.000706     -0.005825
      1.35713      9.45826      1.34065         0.003443     -0.009954     -0.007894
      4.00585      1.33943      6.71735        -0.004900      0.018408     -0.011455
      4.03294      9.41511      9.38073        -0.011654      0.000788      0.017738
      6.71345      1.37125      9.35101        -0.002829      0.001473      0.010710
      4.07123      6.79750      1.26865        -0.008076      0.008955     -0.016249
      6.71978      9.40993      1.32787        -0.003453     -0.000728      0.002377
      9.42295      1.37063      1.33447         0.006224      0.003872     -0.006433
      4.06101      1.33861      1.30822        -0.003692      0.007572      0.002963
      6.74854      1.34735      1.29427         0.005085      0.004597      0.007353
      9.39824      4.04891      1.33513         0.004133      0.001292      0.002408
      9.39865      1.36584      4.01630        -0.003265      0.001060     -0.013902
      1.37286      1.38611      1.35646        -0.002503     -0.009604     -0.011153
      4.08532      4.01683      1.45124         0.007848      0.003141     -0.011278
      6.71330      6.72102      1.33628        -0.003655     -0.013949     -0.019730
      9.40121      9.41541      1.32891         0.006711      0.004144      0.007397
      4.03350      1.66324      4.01370        -0.005594      0.001524      0.006472
      6.60258      4.01774      3.96019        -0.005330      0.000740     -0.011047
      9.39792      6.72172      4.01922         0.002951      0.003279     -0.008192
      6.69044      1.38882      6.67026         0.004372     -0.008448      0.005248
      9.39864      4.05171      6.69205         0.006601     -0.002532      0.007280
      9.39892      1.36739      9.37940         0.004139     -0.009826      0.011150
      1.30401      6.79288      1.29198         0.018298     -0.000401      0.004723
      4.03136      9.43519      1.33551        -0.002297      0.007302     -0.015363
      1.46307      4.01748      4.06981         0.002437      0.001222      0.006049
      4.03300      6.78759      4.01845        -0.000826     -0.006695     -0.015776
      6.71257      9.43631      4.01716        -0.000637      0.006814     -0.004245
      1.31576      1.34621      6.73083         0.012110      0.013733     -0.008689
      3.98008      4.01760      6.59010        -0.010410     -0.006744     -0.004818
      6.75358      6.79445      6.74267         0.012486     -0.000742      0.001205
      9.39709      9.41806      6.69730        -0.006674     -0.002992      0.003456
      4.03251      1.36571      9.37864         0.001906     -0.000085      0.008437
      6.71060      4.04975      9.37940        -0.007053     -0.000623      0.007072
      9.39999      6.73642      9.38448        -0.004031     -0.027974     -0.001565
      1.35122      9.43731      4.01181        -0.007332      0.003686      0.001526
      1.34548      6.71838      6.70080        -0.000275     -0.002837      0.008432
      4.03658      9.43751      6.69586        -0.003218     -0.001392      0.001616
      1.35274      4.04831      9.38270        -0.003574      0.004869     -0.001019
      4.03091      6.72138      9.38497         0.003685      0.005121      0.000205
      6.71729      9.41580      9.37758        -0.006755      0.006730      0.005184
      1.34775      9.41546      9.38406         0.009025     -0.004604      0.010917
 -----------------------------------------------------------------------------------
    total drift:                               -0.112573     -0.657242      0.141445


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26181087 eV

  energy  without entropy=    -1021.26181087  energy(sigma->0) =    -1021.26181087

 d Force = 0.1110923E-02[-0.598E-05, 0.223E-02]  d Energy = 0.1115606E-02-0.468E-05
 d Force =-0.5706066E+00[-0.590E+00,-0.551E+00]  d Ewald  =-0.5706037E+00-0.289E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9647: real time      3.9667


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001116  1 .order   -0.001111   -0.002228    0.000006
  (g-gl).g = 0.189E-02      g.g   = 0.190E-02  gl.gl    = 0.299E-02
 g(Force)  = 0.190E-02   g(Stress)= 0.000E+00 ortho     = 0.345E-04
 gamma     =   0.63442
 trial     =   1.16015
 opt step  =   1.15708  (harmonic =   1.15704) maximal distance =0.00271977
 next E    = -1021.261811   (d E  =  -0.00112)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0803
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64485.38 KBytes
  max/ min on nodes  :       4794.12       3673.94

    ORTHCH:  cpu time      0.2106: real time      0.2106
     LOOP+:  cpu time    380.3616: real time    380.7880


--------------------------------------- Ionic step       51  -------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2684: real time      0.2685
    SETDIJ:  cpu time      3.7058: real time      3.7079
     EDDAV:  cpu time     26.0290: real time     26.0507
       DOS:  cpu time      0.0073: real time      0.0075
    CHARGE:  cpu time      0.0858: real time      0.0869
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     30.0985: real time     30.1236

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.1432793E-05  (-0.1426666E-05)
 number of electron     762.0000068 magnetization      -0.0000000
 augmentation part      -16.2531889 magnetization      -0.0006311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.90461745
  -Hartree energ DENC   =    -10757.13612001
  -exchange      EXHF   =      2069.63858961
  -V(xc)+E(xc)   XCENC  =      1528.30656804
  PAW double counting   =     61011.28083643   -60403.39322112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16680489
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26181140 eV

  energy without entropy =    -1021.26181140  energy(sigma->0) =    -1021.26181140
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2909: real time      0.3071
    SETDIJ:  cpu time      3.7078: real time      3.7102
     EDDAV:  cpu time     25.1231: real time     25.1414
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.1215: real time     29.1585

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.7223393E-06  (-0.4186410E-06)
 number of electron     762.0000068 magnetization      -0.0000000
 augmentation part      -16.2531889 magnetization      -0.0006311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.90461745
  -Hartree energ DENC   =    -10757.13615569
  -exchange      EXHF   =      2069.63859786
  -V(xc)+E(xc)   XCENC  =      1528.30656758
  PAW double counting   =     61011.28127979   -60403.39369533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16674688
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26181212 eV

  energy without entropy =    -1021.26181212  energy(sigma->0) =    -1021.26181212
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6737       2 -73.6608       3 -73.6750       4 -73.6831       5 -73.7385
       6 -73.6478       7 -73.6616       8 -73.7071       9 -73.5253      10 -73.6460
      11 -73.6984      12 -73.7325      13 -73.6797      14 -73.6152      15 -73.6015
      16 -73.7381      17 -69.8339      18 -73.6466      19 -73.6714      20 -73.5359
      21 -69.8342      22 -73.5921      23 -73.6764      24 -73.7352      25 -73.6158
      26 -73.5993      27 -73.6449      28 -73.6465      29 -73.6620      30 -73.6490
      31 -73.5947      32 -73.6559      33 -61.2899      34 -61.1439      35 -61.3103
      36 -61.1324      37 -61.3780      38 -61.3253      39 -61.1637      40 -61.2199
      41 -61.2686      42 -61.3786      43 -61.2266      44 -61.1749      45 -61.2917
      46 -61.3237      47 -61.1360      48 -61.2063      49 -61.2519      50 -61.2897
      51 -61.2222      52 -61.2156      53 -61.2541      54 -61.3091      55 -61.2279
      56 -61.2196      57 -61.3240      58 -61.3816      59 -61.2526      60 -61.1411
      61 -61.2685      62 -61.2540      63 -61.3272      64 -61.4818      65 -61.2162
      66 -61.2496      67 -61.3344      68 -61.1524      69 -61.2314      70 -61.3020
      71 -61.2581      72 -61.1488      73 -61.1780      74 -61.3233      75 -61.2093
      76 -61.3235      77 -61.2946      78 -61.2116      79 -61.1520      80 -61.0207
      81 -61.2073      82 -61.4821      83 -61.1535      84 -61.2791      85 -61.2938
      86 -61.2483      87 -61.2125      88 -61.2838      89 -61.2107      90 -61.2340
      91 -61.2068      92 -61.2165      93 -61.1796      94 -61.2952      95 -61.3003



 E-fermi :   7.9408     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9408416935

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5291      1.00000
      2     -30.3866      1.00000
      3     -30.3858      1.00000
      4     -30.3781      1.00000
      5     -30.3754      1.00000
      6     -30.3714      1.00000
      7     -30.3414      1.00000
      8     -30.3180      1.00000
      9     -30.3126      1.00000
     10     -30.3118      1.00000
     11     -30.3087      1.00000
     12     -30.3010      1.00000
     13     -30.2984      1.00000
     14     -30.2844      1.00000
     15     -30.2826      1.00000
     16     -30.2773      1.00000
     17     -30.2707      1.00000
     18     -30.2636      1.00000
     19     -30.2626      1.00000
     20     -30.2559      1.00000
     21     -30.2509      1.00000
     22     -30.2249      1.00000
     23     -30.2191      1.00000
     24     -30.2138      1.00000
     25     -30.2072      1.00000
     26     -30.1920      1.00000
     27     -30.1891      1.00000
     28     -30.1856      1.00000
     29     -30.1788      1.00000
     30     -30.1647      1.00000
     31     -28.3542      1.00000
     32     -27.9282      1.00000
     33     -16.1039      1.00000
     34     -16.0438      1.00000
     35     -16.0385      1.00000
     36     -15.7729      1.00000
     37     -15.6936      1.00000
     38     -15.6865      1.00000
     39     -15.6777      1.00000
     40     -15.4070      1.00000
     41     -15.3132      1.00000
     42     -15.2992      1.00000
     43     -15.2833      1.00000
     44     -15.2726      1.00000
     45     -15.2537      1.00000
     46     -15.2492      1.00000
     47     -15.2404      1.00000
     48     -15.2107      1.00000
     49     -15.1792      1.00000
     50     -15.1766      1.00000
     51     -15.1652      1.00000
     52     -15.1634      1.00000
     53     -15.1596      1.00000
     54     -15.1463      1.00000
     55     -15.1410      1.00000
     56     -15.1379      1.00000
     57     -15.1371      1.00000
     58     -15.1345      1.00000
     59     -15.1150      1.00000
     60     -15.1062      1.00000
     61     -15.0996      1.00000
     62     -15.0939      1.00000
     63     -15.0742      1.00000
     64     -15.0181      1.00000
     65     -15.0043      1.00000
     66     -14.9268      1.00000
     67     -14.8964      1.00000
     68     -14.8727      1.00000
     69     -14.5869      1.00000
     70     -14.4435      1.00000
     71     -14.4404      1.00000
     72     -14.4309      1.00000
     73     -14.3772      1.00000
     74     -14.3481      1.00000
     75     -14.3430      1.00000
     76     -14.3163      1.00000
     77     -14.2691      1.00000
     78     -14.2656      1.00000
     79     -14.2577      1.00000
     80     -14.2297      1.00000
     81     -13.8384      1.00000
     82     -13.2827      1.00000
     83     -13.1846      1.00000
     84     -13.1722      1.00000
     85     -13.1566      1.00000
     86     -13.1559      1.00000
     87     -13.1185      1.00000
     88     -13.1149      1.00000
     89     -12.9965      1.00000
     90     -12.7787      1.00000
     91     -12.7740      1.00000
     92     -12.7620      1.00000
     93     -12.7371      1.00000
     94     -12.7367      1.00000
     95     -12.3351      1.00000
     96     -12.0690      1.00000
     97     -12.0623      1.00000
     98     -12.0401      1.00000
     99     -12.0386      1.00000
    100     -12.0352      1.00000
    101     -12.0342      1.00000
    102     -12.0019      1.00000
    103     -11.9800      1.00000
    104     -11.9666      1.00000
    105     -11.9498      1.00000
    106     -11.8969      1.00000
    107     -11.8773      1.00000
    108     -11.7082      1.00000
    109     -11.7023      1.00000
    110     -11.6967      1.00000
    111     -11.6890      1.00000
    112     -11.6777      1.00000
    113     -11.6714      1.00000
    114     -11.6612      1.00000
    115     -11.6601      1.00000
    116     -11.6594      1.00000
    117     -11.6478      1.00000
    118     -11.6381      1.00000
    119     -11.6221      1.00000
    120     -11.6218      1.00000
    121     -11.6133      1.00000
    122     -11.6123      1.00000
    123     -11.6066      1.00000
    124     -11.6045      1.00000
    125     -11.6011      1.00000
    126     -11.5946      1.00000
    127     -11.5929      1.00000
    128     -11.5915      1.00000
    129     -11.5903      1.00000
    130     -11.5885      1.00000
    131     -11.5805      1.00000
    132     -11.5648      1.00000
    133     -11.5604      1.00000
    134     -11.3983      1.00000
    135     -11.3836      1.00000
    136     -11.3478      1.00000
    137     -11.3269      1.00000
    138     -11.0424      1.00000
    139     -10.9966      1.00000
    140     -10.9319      1.00000
    141     -10.9299      1.00000
    142     -10.6878      1.00000
    143     -10.3785      1.00000
    144     -10.0790      1.00000
    145     -10.0709      1.00000
    146     -10.0530      1.00000
    147     -10.0286      1.00000
    148     -10.0148      1.00000
    149      -9.9839      1.00000
    150      -9.9601      1.00000
    151      -9.9369      1.00000
    152      -9.9328      1.00000
    153      -9.9117      1.00000
    154      -9.8472      1.00000
    155      -9.6527      1.00000
    156      -9.6087      1.00000
    157      -9.5717      1.00000
    158      -9.5654      1.00000
    159      -9.5588      1.00000
    160      -9.5188      1.00000
    161      -9.5078      1.00000
    162      -9.4984      1.00000
    163      -9.4935      1.00000
    164      -9.4420      1.00000
    165      -9.4308      1.00000
    166      -9.4296      1.00000
    167      -9.4180      1.00000
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    174      -9.2506      1.00000
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    176      -9.2303      1.00000
    177      -9.2134      1.00000
    178      -9.1655      1.00000
    179      -9.0258      1.00000
    180      -9.0186      1.00000
    181      -9.0098      1.00000
    182      -8.8728      1.00000
    183      -8.8707      1.00000
    184      -8.7880      1.00000
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    270       2.5172      1.00000
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    276       2.6880      1.00000
    277       2.6974      1.00000
    278       2.8863      1.00000
    279       2.9618      1.00000
    280       2.9757      1.00000
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    282       3.0039      1.00000
    283       3.0212      1.00000
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    296       3.2369      1.00000
    297       3.2409      1.00000
    298       3.2732      1.00000
    299       3.2791      1.00000
    300       3.2844      1.00000
    301       3.3014      1.00000
    302       3.3105      1.00000
    303       3.3110      1.00000
    304       3.3253      1.00000
    305       3.3290      1.00000
    306       3.3350      1.00000
    307       3.3400      1.00000
    308       3.3642      1.00000
    309       3.3660      1.00000
    310       3.3809      1.00000
    311       3.3831      1.00000
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    315       3.4624      1.00000
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    317       3.4716      1.00000
    318       3.5216      1.00000
    319       3.5246      1.00000
    320       3.5339      1.00000
    321       3.5531      1.00000
    322       3.5795      1.00000
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    327       3.6712      1.00000
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    333       3.7947      1.00000
    334       3.7999      1.00000
    335       3.8430      1.00000
    336       3.8459      1.00000
    337       3.8496      1.00000
    338       3.8718      1.00000
    339       3.8771      1.00000
    340       3.8822      1.00000
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    355       4.1052      1.00000
    356       4.1090      1.00000
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    358       4.3625      1.00000
    359       4.3938      1.00000
    360       4.4056      1.00000
    361       4.4062      1.00000
    362       4.4210      1.00000
    363       4.4419      1.00000
    364       4.4507      1.00000
    365       4.4640      1.00000
    366       4.4682      1.00000
    367       4.4695      1.00000
    368       4.4846      1.00000
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    381       7.7075      1.00000
    382       8.4646      0.00000
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    384       8.4821      0.00000
    385       8.4944      0.00000
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    387       8.5650      0.00000
    388       8.5655      0.00000
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    390       8.5718      0.00000
    391       8.5887      0.00000
    392       8.6217      0.00000
    393       8.6302      0.00000
    394       8.6398      0.00000
    395       8.6430      0.00000
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    397       8.6497      0.00000
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    400       8.6548      0.00000
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    462       8.9794      0.00000
    463       8.9821      0.00000
    464       8.9848      0.00000
 Fermi energy:         7.9408416935

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5292      1.00000
      2     -30.3867      1.00000
      3     -30.3858      1.00000
      4     -30.3782      1.00000
      5     -30.3754      1.00000
      6     -30.3715      1.00000
      7     -30.3415      1.00000
      8     -30.3181      1.00000
      9     -30.3129      1.00000
     10     -30.3117      1.00000
     11     -30.3085      1.00000
     12     -30.3010      1.00000
     13     -30.2983      1.00000
     14     -30.2844      1.00000
     15     -30.2826      1.00000
     16     -30.2775      1.00000
     17     -30.2707      1.00000
     18     -30.2646      1.00000
     19     -30.2621      1.00000
     20     -30.2558      1.00000
     21     -30.2506      1.00000
     22     -30.2250      1.00000
     23     -30.2190      1.00000
     24     -30.2138      1.00000
     25     -30.2070      1.00000
     26     -30.1924      1.00000
     27     -30.1890      1.00000
     28     -30.1863      1.00000
     29     -30.1781      1.00000
     30     -30.1640      1.00000
     31     -28.3568      1.00000
     32     -27.9258      1.00000
     33     -16.1039      1.00000
     34     -16.0438      1.00000
     35     -16.0386      1.00000
     36     -15.7729      1.00000
     37     -15.6936      1.00000
     38     -15.6866      1.00000
     39     -15.6777      1.00000
     40     -15.4070      1.00000
     41     -15.3133      1.00000
     42     -15.2991      1.00000
     43     -15.2833      1.00000
     44     -15.2727      1.00000
     45     -15.2537      1.00000
     46     -15.2491      1.00000
     47     -15.2404      1.00000
     48     -15.2106      1.00000
     49     -15.1792      1.00000
     50     -15.1766      1.00000
     51     -15.1652      1.00000
     52     -15.1635      1.00000
     53     -15.1596      1.00000
     54     -15.1463      1.00000
     55     -15.1411      1.00000
     56     -15.1379      1.00000
     57     -15.1371      1.00000
     58     -15.1344      1.00000
     59     -15.1150      1.00000
     60     -15.1062      1.00000
     61     -15.0996      1.00000
     62     -15.0939      1.00000
     63     -15.0743      1.00000
     64     -15.0181      1.00000
     65     -15.0041      1.00000
     66     -14.9268      1.00000
     67     -14.8964      1.00000
     68     -14.8727      1.00000
     69     -14.5868      1.00000
     70     -14.4435      1.00000
     71     -14.4404      1.00000
     72     -14.4309      1.00000
     73     -14.3772      1.00000
     74     -14.3482      1.00000
     75     -14.3430      1.00000
     76     -14.3164      1.00000
     77     -14.2690      1.00000
     78     -14.2655      1.00000
     79     -14.2576      1.00000
     80     -14.2298      1.00000
     81     -13.8381      1.00000
     82     -13.2827      1.00000
     83     -13.1846      1.00000
     84     -13.1722      1.00000
     85     -13.1566      1.00000
     86     -13.1559      1.00000
     87     -13.1185      1.00000
     88     -13.1149      1.00000
     89     -12.9965      1.00000
     90     -12.7787      1.00000
     91     -12.7737      1.00000
     92     -12.7623      1.00000
     93     -12.7371      1.00000
     94     -12.7367      1.00000
     95     -12.3352      1.00000
     96     -12.0690      1.00000
     97     -12.0623      1.00000
     98     -12.0405      1.00000
     99     -12.0394      1.00000
    100     -12.0345      1.00000
    101     -12.0338      1.00000
    102     -12.0019      1.00000
    103     -11.9801      1.00000
    104     -11.9668      1.00000
    105     -11.9497      1.00000
    106     -11.8968      1.00000
    107     -11.8773      1.00000
    108     -11.7082      1.00000
    109     -11.7023      1.00000
    110     -11.6967      1.00000
    111     -11.6890      1.00000
    112     -11.6778      1.00000
    113     -11.6714      1.00000
    114     -11.6616      1.00000
    115     -11.6599      1.00000
    116     -11.6592      1.00000
    117     -11.6478      1.00000
    118     -11.6381      1.00000
    119     -11.6222      1.00000
    120     -11.6218      1.00000
    121     -11.6133      1.00000
    122     -11.6123      1.00000
    123     -11.6069      1.00000
    124     -11.6047      1.00000
    125     -11.6010      1.00000
    126     -11.5946      1.00000
    127     -11.5932      1.00000
    128     -11.5911      1.00000
    129     -11.5903      1.00000
    130     -11.5884      1.00000
    131     -11.5804      1.00000
    132     -11.5646      1.00000
    133     -11.5604      1.00000
    134     -11.3984      1.00000
    135     -11.3836      1.00000
    136     -11.3479      1.00000
    137     -11.3265      1.00000
    138     -11.0430      1.00000
    139     -11.0003      1.00000
    140     -10.9319      1.00000
    141     -10.9262      1.00000
    142     -10.6885      1.00000
    143     -10.3781      1.00000
    144     -10.0790      1.00000
    145     -10.0709      1.00000
    146     -10.0530      1.00000
    147     -10.0285      1.00000
    148     -10.0149      1.00000
    149      -9.9839      1.00000
    150      -9.9619      1.00000
    151      -9.9352      1.00000
    152      -9.9344      1.00000
    153      -9.9096      1.00000
    154      -9.8475      1.00000
    155      -9.6527      1.00000
    156      -9.6087      1.00000
    157      -9.5710      1.00000
    158      -9.5655      1.00000
    159      -9.5599      1.00000
    160      -9.5189      1.00000
    161      -9.5076      1.00000
    162      -9.4985      1.00000
    163      -9.4936      1.00000
    164      -9.4409      1.00000
    165      -9.4324      1.00000
    166      -9.4296      1.00000
    167      -9.4178      1.00000
    168      -9.3708      1.00000
    169      -9.3657      1.00000
    170      -9.3532      1.00000
    171      -9.2962      1.00000
    172      -9.2886      1.00000
    173      -9.2749      1.00000
    174      -9.2514      1.00000
    175      -9.2411      1.00000
    176      -9.2293      1.00000
    177      -9.2136      1.00000
    178      -9.1654      1.00000
    179      -9.0266      1.00000
    180      -9.0171      1.00000
    181      -9.0114      1.00000
    182      -8.8738      1.00000
    183      -8.8692      1.00000
    184      -8.7879      1.00000
    185      -8.6081      1.00000
    186      -8.4296      1.00000
    187      -8.4124      1.00000
    188      -8.4104      1.00000
    189      -7.7809      1.00000
    190      -7.6771      1.00000
    191      -7.6679      1.00000
    192       0.2620      1.00000
    193       0.2631      1.00000
    194       0.2685      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2860      1.00000
    198       1.1701      1.00000
    199       1.1920      1.00000
    200       1.1932      1.00000
    201       1.2011      1.00000
    202       1.2162      1.00000
    203       1.2516      1.00000
    204       1.2526      1.00000
    205       1.2541      1.00000
    206       1.2613      1.00000
    207       1.2618      1.00000
    208       1.2884      1.00000
    209       1.3244      1.00000
    210       1.3257      1.00000
    211       1.3337      1.00000
    212       1.3442      1.00000
    213       1.3446      1.00000
    214       1.3520      1.00000
    215       1.3606      1.00000
    216       1.3745      1.00000
    217       1.3760      1.00000
    218       1.3878      1.00000
    219       1.4058      1.00000
    220       1.4250      1.00000
    221       1.4590      1.00000
    222       1.4631      1.00000
    223       1.4681      1.00000
    224       1.5879      1.00000
    225       1.5944      1.00000
    226       1.6040      1.00000
    227       1.6308      1.00000
    228       1.6314      1.00000
    229       1.6366      1.00000
    230       1.6395      1.00000
    231       1.6454      1.00000
    232       1.6764      1.00000
    233       1.6767      1.00000
    234       1.6831      1.00000
    235       1.6852      1.00000
    236       1.6954      1.00000
    237       1.6969      1.00000
    238       1.7189      1.00000
    239       1.7216      1.00000
    240       1.7248      1.00000
    241       1.7274      1.00000
    242       1.7443      1.00000
    243       1.7471      1.00000
    244       1.7914      1.00000
    245       1.8179      1.00000
    246       1.8231      1.00000
    247       1.8606      1.00000
    248       1.8725      1.00000
    249       1.8994      1.00000
    250       1.9144      1.00000
    251       1.9812      1.00000
    252       1.9871      1.00000
    253       2.0103      1.00000
    254       2.0158      1.00000
    255       2.0296      1.00000
    256       2.0394      1.00000
    257       2.0964      1.00000
    258       2.1051      1.00000
    259       2.1307      1.00000
    260       2.1530      1.00000
    261       2.1874      1.00000
    262       2.1915      1.00000
    263       2.2424      1.00000
    264       2.2525      1.00000
    265       2.2555      1.00000
    266       2.4911      1.00000
    267       2.4990      1.00000
    268       2.5071      1.00000
    269       2.5121      1.00000
    270       2.5172      1.00000
    271       2.5198      1.00000
    272       2.5418      1.00000
    273       2.5510      1.00000
    274       2.5659      1.00000
    275       2.6657      1.00000
    276       2.6878      1.00000
    277       2.6976      1.00000
    278       2.8863      1.00000
    279       2.9618      1.00000
    280       2.9757      1.00000
    281       2.9779      1.00000
    282       3.0039      1.00000
    283       3.0212      1.00000
    284       3.0349      1.00000
    285       3.0468      1.00000
    286       3.0738      1.00000
    287       3.0853      1.00000
    288       3.1155      1.00000
    289       3.1341      1.00000
    290       3.1351      1.00000
    291       3.1637      1.00000
    292       3.1849      1.00000
    293       3.1947      1.00000
    294       3.2015      1.00000
    295       3.2185      1.00000
    296       3.2385      1.00000
    297       3.2394      1.00000
    298       3.2733      1.00000
    299       3.2788      1.00000
    300       3.2845      1.00000
    301       3.3015      1.00000
    302       3.3105      1.00000
    303       3.3111      1.00000
    304       3.3256      1.00000
    305       3.3287      1.00000
    306       3.3350      1.00000
    307       3.3400      1.00000
    308       3.3643      1.00000
    309       3.3660      1.00000
    310       3.3808      1.00000
    311       3.3831      1.00000
    312       3.3894      1.00000
    313       3.4470      1.00000
    314       3.4526      1.00000
    315       3.4625      1.00000
    316       3.4627      1.00000
    317       3.4714      1.00000
    318       3.5216      1.00000
    319       3.5246      1.00000
    320       3.5340      1.00000
    321       3.5531      1.00000
    322       3.5796      1.00000
    323       3.6037      1.00000
    324       3.6127      1.00000
    325       3.6243      1.00000
    326       3.6303      1.00000
    327       3.6711      1.00000
    328       3.7126      1.00000
    329       3.7269      1.00000
    330       3.7379      1.00000
    331       3.7548      1.00000
    332       3.7935      1.00000
    333       3.7944      1.00000
    334       3.7998      1.00000
    335       3.8429      1.00000
    336       3.8459      1.00000
    337       3.8496      1.00000
    338       3.8715      1.00000
    339       3.8773      1.00000
    340       3.8820      1.00000
    341       3.8838      1.00000
    342       3.9061      1.00000
    343       3.9070      1.00000
    344       3.9075      1.00000
    345       3.9104      1.00000
    346       3.9136      1.00000
    347       3.9382      1.00000
    348       3.9471      1.00000
    349       3.9474      1.00000
    350       3.9840      1.00000
    351       4.0023      1.00000
    352       4.0062      1.00000
    353       4.0165      1.00000
    354       4.0957      1.00000
    355       4.1053      1.00000
    356       4.1089      1.00000
    357       4.3179      1.00000
    358       4.3625      1.00000
    359       4.3937      1.00000
    360       4.4053      1.00000
    361       4.4065      1.00000
    362       4.4211      1.00000
    363       4.4419      1.00000
    364       4.4501      1.00000
    365       4.4639      1.00000
    366       4.4686      1.00000
    367       4.4696      1.00000
    368       4.4846      1.00000
    369       4.6435      1.00000
    370       4.6447      1.00000
    371       4.6533      1.00000
    372       4.7088      1.00000
    373       4.7273      1.00000
    374       4.7296      1.00000
    375       4.7297      1.00000
    376       4.7422      1.00000
    377       4.7622      1.00000
    378       4.7763      1.00000
    379       4.7818      1.00000
    380       4.7894      1.00000
    381       7.7047      1.00000
    382       8.4646      0.00000
    383       8.4675      0.00000
    384       8.4821      0.00000
    385       8.4943      0.00000
    386       8.5508      0.00000
    387       8.5650      0.00000
    388       8.5654      0.00000
    389       8.5707      0.00000
    390       8.5713      0.00000
    391       8.5887      0.00000
    392       8.6217      0.00000
    393       8.6303      0.00000
    394       8.6396      0.00000
    395       8.6432      0.00000
    396       8.6436      0.00000
    397       8.6487      0.00000
    398       8.6523      0.00000
    399       8.6542      0.00000
    400       8.6551      0.00000
    401       8.6557      0.00000
    402       8.6595      0.00000
    403       8.6755      0.00000
    404       8.6775      0.00000
    405       8.6814      0.00000
    406       8.6841      0.00000
    407       8.6967      0.00000
    408       8.7034      0.00000
    409       8.7122      0.00000
    410       8.7156      0.00000
    411       8.7384      0.00000
    412       8.7450      0.00000
    413       8.7545      0.00000
    414       8.7632      0.00000
    415       8.7688      0.00000
    416       8.7702      0.00000
    417       8.7711      0.00000
    418       8.7744      0.00000
    419       8.7768      0.00000
    420       8.7772      0.00000
    421       8.7813      0.00000
    422       8.7833      0.00000
    423       8.7854      0.00000
    424       8.7858      0.00000
    425       8.7889      0.00000
    426       8.7898      0.00000
    427       8.7919      0.00000
    428       8.7926      0.00000
    429       8.7943      0.00000
    430       8.8018      0.00000
    431       8.8086      0.00000
    432       8.8136      0.00000
    433       8.8200      0.00000
    434       8.8209      0.00000
    435       8.8241      0.00000
    436       8.8316      0.00000
    437       8.8396      0.00000
    438       8.8444      0.00000
    439       8.8545      0.00000
    440       8.8565      0.00000
    441       8.8658      0.00000
    442       8.8670      0.00000
    443       8.8740      0.00000
    444       8.8796      0.00000
    445       8.8812      0.00000
    446       8.8861      0.00000
    447       8.8875      0.00000
    448       8.8877      0.00000
    449       8.8959      0.00000
    450       8.9029      0.00000
    451       8.9042      0.00000
    452       8.9294      0.00000
    453       8.9370      0.00000
    454       8.9508      0.00000
    455       8.9525      0.00000
    456       8.9623      0.00000
    457       8.9632      0.00000
    458       8.9672      0.00000
    459       8.9718      0.00000
    460       8.9749      0.00000
    461       8.9772      0.00000
    462       8.9790      0.00000
    463       8.9827      0.00000
    464       8.9875      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.758 -16.335   0.003   0.001   0.010  -0.002  -0.001  -0.007
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.003  -0.002  10.597   0.002  -0.002  -5.315  -0.001   0.002
  0.001  -0.001   0.002  10.597  -0.002  -0.001  -5.316   0.002
  0.010  -0.005  -0.002  -0.002  10.596   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.316   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.000
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.001  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.000
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.759 -16.335   0.003   0.001   0.010  -0.002  -0.001  -0.007
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.003  -0.002  10.597   0.002  -0.002  -5.315  -0.001   0.002
  0.001  -0.001   0.002  10.597  -0.002  -0.001  -5.316   0.002
  0.010  -0.005  -0.002  -0.002  10.596   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.316   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.000
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.001  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.000
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.002   0.000   0.010  -0.001  -0.000  -0.003  -0.012   0.014   0.001  -0.010   0.001  -0.002   0.004   0.000
  0.000   0.002   2.060   0.001  -0.000  -0.082  -0.000   0.000   0.005   0.003   0.001   0.001   0.001  -0.000   0.000   0.000
  0.000   0.000   0.001   2.060  -0.000  -0.000  -0.083   0.000   0.001   0.003  -0.002   0.006  -0.001   0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.083   0.000   0.000   0.018  -0.000  -0.000  -0.001   0.001  -0.003   0.000  -0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.012   0.005   0.001   0.002  -0.003  -0.000  -0.001   0.769  -0.008   0.001   0.016   0.002   0.151  -0.001   0.000
  0.000   0.014   0.003   0.003   0.000  -0.001  -0.001  -0.000  -0.008   0.767  -0.002  -0.011  -0.002  -0.001   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.001  -0.002   0.265  -0.005  -0.001   0.000  -0.000   0.047
  0.000  -0.010   0.001   0.006   0.000  -0.000  -0.003  -0.000   0.016  -0.011  -0.005   0.770   0.001   0.004  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.002  -0.002  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.151  -0.001   0.000   0.004   0.001   0.031  -0.000   0.000
  0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.004  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.047   0.000  -0.000  -0.000
  0.000   0.029   0.253   0.007  -0.005  -0.162  -0.006   0.002   0.035   0.009  -0.003  -0.010   0.013   0.006   0.001  -0.000
 -0.000   0.013  -0.005  -0.008   0.012   0.004   0.007  -0.016   0.030   0.094   0.013   0.047  -0.018   0.006   0.019   0.003
 -0.002   0.021   0.190  -0.006   0.001  -0.125  -0.004   0.002   0.029  -0.018   0.016   0.015   0.002   0.005  -0.004   0.002
  0.002  -0.027  -0.006  -0.313   0.001   0.009   0.204  -0.000   0.001  -0.006   0.011  -0.041   0.006   0.000  -0.001   0.002
 -0.001   0.040   0.001  -0.015   0.188   0.002   0.007  -0.126   0.017   0.015   0.030  -0.018   0.003   0.004   0.003   0.005
  0.003  -0.006   0.006   0.007  -0.005   0.001  -0.001  -0.000  -0.016   0.020   0.003   0.005   0.009  -0.003   0.004   0.000
 -0.000  -0.042   0.012   0.001  -0.240  -0.006  -0.002   0.160   0.005  -0.017   0.006  -0.014   0.021   0.001  -0.003   0.001
 -0.000  -0.033  -0.320  -0.008   0.007   0.185   0.006  -0.003  -0.040  -0.011   0.003   0.010  -0.015  -0.007  -0.001   0.000
  0.000  -0.015   0.008   0.012  -0.015  -0.006  -0.009   0.017  -0.033  -0.105  -0.015  -0.052   0.020  -0.006  -0.021  -0.003
  0.002  -0.023  -0.241   0.007   0.000   0.143   0.004  -0.002  -0.033   0.019  -0.018  -0.016  -0.003  -0.006   0.004  -0.003
 -0.002   0.030   0.007   0.397  -0.002  -0.010  -0.232   0.001  -0.001   0.008  -0.013   0.047  -0.007  -0.000   0.001  -0.002
  0.001  -0.046   0.000   0.019  -0.240  -0.002  -0.008   0.143  -0.019  -0.017  -0.033   0.020  -0.004  -0.004  -0.003  -0.006
 -0.004   0.006  -0.007  -0.008   0.005  -0.001   0.001   0.000   0.017  -0.022  -0.003  -0.005  -0.010   0.004  -0.004  -0.000
 -0.000   0.048  -0.015  -0.002   0.306   0.007   0.003  -0.183  -0.005   0.019  -0.007   0.016  -0.023  -0.001   0.004  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.032   5.847   0.951   0.785   9.615
    3        2.032   5.847   0.949   0.784   9.612
    4        2.031   5.846   0.941   0.779   9.597
    5        2.030   5.844   0.930   0.774   9.577
    6        2.031   5.845   0.938   0.779   9.593
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.844   0.939   0.780   9.594
    9        2.042   5.840   1.025   0.813   9.719
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.940   0.780   9.595
   12        2.030   5.844   0.930   0.774   9.577
   13        2.031   5.846   0.941   0.779   9.597
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.947   0.786   9.612
   16        2.030   5.844   0.930   0.774   9.577
   17        2.073   5.814   0.737   1.178   9.801
   18        2.030   5.845   0.935   0.777   9.587
   19        2.032   5.847   0.949   0.784   9.612
   20        2.042   5.839   1.023   0.812   9.716
   21        2.073   5.814   0.737   1.177   9.800
   22        2.032   5.847   0.948   0.786   9.613
   23        2.032   5.847   0.949   0.783   9.611
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.846   0.945   0.784   9.608
   26        2.032   5.847   0.948   0.786   9.613
   27        2.031   5.845   0.939   0.779   9.594
   28        2.030   5.845   0.935   0.777   9.587
   29        2.032   5.847   0.951   0.785   9.615
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.847   0.947   0.786   9.612
   32        2.031   5.846   0.942   0.780   9.600
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.577   3.515   0.000   0.000   5.092
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.512   0.000   0.000   5.089
   40        1.577   3.507   0.000   0.000   5.083
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.513   0.000   0.000   5.090
   45        1.576   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.086
   47        1.577   3.515   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.084
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.079
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.508   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.497   0.000   0.000   5.071
   73        1.576   3.507   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.578   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.081
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.081
   82        1.578   3.521   0.000   0.000   5.099
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.098
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.576   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.509   0.000   0.000   5.085
   91        1.577   3.505   0.000   0.000   5.082
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.885  25.840 628.122



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000  -0.000   0.000  -0.000  -0.000
    2        0.000  -0.000  -0.000   0.000   0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7        0.000  -0.000   0.000   0.000   0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9        0.000   0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.000   0.001
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.884  -0.892
   18        0.000   0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20        0.000   0.000   0.000   0.000   0.000
   21       -0.004  -0.007   0.019   0.883   0.892
   22       -0.000  -0.000   0.001   0.010   0.011
   23       -0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28        0.000   0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32        0.000  -0.000  -0.000   0.000   0.000
   33       -0.000  -0.000   0.000   0.000  -0.000
   34        0.000   0.004   0.000   0.000   0.004
   35       -0.000  -0.000   0.000   0.000  -0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41        0.000  -0.000   0.000   0.000  -0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000  -0.000   0.000   0.000  -0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54       -0.000  -0.000   0.000   0.000  -0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61       -0.000  -0.000   0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000  -0.000   0.000   0.000  -0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69        0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000   0.000  -0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000  -0.000   0.000   0.000  -0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82       -0.000  -0.000   0.000   0.000  -0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.011
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000  -0.000   0.000  -0.001  -0.000

    CHARGE:  cpu time      0.0754: real time      0.0754
    FORLOC:  cpu time      0.0176: real time      0.0178
    FORHF :  cpu time     54.4358: real time     54.4695
    FORNL :  cpu time      0.6491: real time      0.6497
    STRESS:  cpu time      1.9439: real time      1.9459
    FORCOR:  cpu time      0.2793: real time      0.2793
    FORHAR:  cpu time      0.0263: real time      0.0263
    MIXING:  cpu time      0.0022: real time      0.0022
    OFIELD:  cpu time      0.0014: real time      0.0014

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.64988-18364.92403-18354.73150    -5.01471     3.22262   -12.41237
  Hartree  3586.17097  3584.50776  3586.45821    -2.14507     1.32508     3.23963
  E(xc)   -2770.20302 -2770.22345 -2770.20455    -0.01179     0.00757    -0.13550
  Local   -1465.08782 -1452.55263 -1465.30622     7.12037    -4.47538     7.20754
  n-local   724.55751   725.04505   724.62347     0.17088    -0.14732     1.53487
  augment  -572.52193  -572.91973  -572.51608     0.02834    -0.02213     1.57798
  Kinetic 15511.39813 15510.44608 15511.39523    -0.21269     0.08988    -1.48008
  Fock     -982.52290  -981.62525  -982.52859     0.08213    -0.07941    -1.79933
  -------------------------------------------------------------------------------------
  Total      37.31315    37.92588    37.36207     0.01746    -0.07910    -2.26726
  in kB      48.37358    49.16794    48.43700     0.02263    -0.10254    -2.93933
  external pressure =       48.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.236E+01 -.139E+02 -.122E+02   -.275E+01 0.137E+02 0.121E+02   0.308E+00 0.108E+00 0.549E-01   0.241E-03 0.220E-03 -.508E-03
   0.117E+02 0.724E+00 -.115E+02   -.116E+02 -.179E+00 0.115E+02   -.391E-01 -.432E+00 0.344E-01   -.816E-03 0.125E-03 0.441E-04
   0.125E+02 -.141E+02 -.216E+01   -.124E+02 0.139E+02 0.259E+01   -.565E-01 0.105E+00 -.323E+00   -.422E-03 0.396E-03 -.638E-03
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 -----------------------------------------------------------------------------------------------
   0.865E-01 -.391E+01 -.220E+00   -.536E-12 0.504E-12 -.989E-12   -.229E+00 0.122E+01 0.293E+00   -.350E-03 -.502E-04 0.934E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37437      0.01167     -0.03062         0.001884      0.003558     -0.004046
      8.07747      2.71821     -0.03124        -0.002873     -0.009707     -0.007205
      8.07706      0.01220      2.67293        -0.008292      0.000878      0.004753
      0.01373      0.02592     10.72645        -0.006533      0.003589     -0.002335
      2.69040      2.71601     -0.00056         0.004607     -0.001588     -0.005249
      5.37907      5.40592     -0.00464         0.020180      0.008201     -0.005697
      8.05821      8.06987     10.72241        -0.015298     -0.006056     -0.005354
      2.68516      0.05126      2.66725         0.004392      0.003940      0.008758
      5.47829      2.63884      2.56682         0.007675      0.004641      0.014659
      8.05417      5.40575      2.66856        -0.011147      0.010347     -0.002676
      5.37938      0.05339      5.36068         0.010758     -0.009899      0.010622
      8.04851      2.71839      5.35459        -0.003221     -0.001353      0.014970
      8.05289      0.02813      8.03177        -0.015653     -0.012183     -0.003002
      0.00402      5.39395     -0.01127        -0.003274     -0.008320     -0.011977
      2.69864      8.08459     -0.01235         0.000944      0.004748     -0.000251
      0.01661      2.71729      2.67219        -0.003479     -0.005053      0.013750
      2.63334      5.48267      2.61893         0.005278      0.001765     -0.001310
      5.37842      8.09199      2.67008         0.004295     -0.004884      0.014408
     -0.01179      0.01234      5.35423        -0.001290      0.004669      0.010469
      2.58788      2.63909      5.45999        -0.007923     -0.001539      0.011535
      5.42982      5.48218      5.41533         0.016142      0.014021     -0.002687
      8.06208      8.08624      5.34908        -0.028303     -0.005983      0.017302
      2.69198      0.01147      8.05919         0.004526      0.008697     -0.008604
      5.37435      2.71795      8.03075         0.008652     -0.004319     -0.008735
      8.06128      5.39514      8.04503        -0.018558     -0.002450     -0.028824
      0.00366      8.08475      2.68176        -0.006818      0.011100      0.010030
      0.01076      5.40659      5.36400        -0.013910     -0.001036      0.013399
      2.68614      8.09208      5.36249         0.011602      0.005170      0.000029
     -0.01207      2.71837      8.05864        -0.003469     -0.010565     -0.001035
      2.68359      5.40525      8.03966         0.003507      0.010097     -0.005625
      5.36611      8.08648      8.04550         0.013119     -0.009399     -0.024485
      0.00800      8.06983      8.04143        -0.012385     -0.004139     -0.014247
      9.39901      4.04582      4.01426        -0.002344      0.013777      0.001996
      1.28332      6.80033      4.05743         0.003012     -0.004259     -0.006114
      1.30872      4.03687      6.74022        -0.004761      0.003726      0.000908
      6.78293      6.79774      3.97735         0.009816      0.007305      0.000111
      9.39764      9.41587      4.01473         0.001005     -0.004424     -0.007056
      1.32871      1.34094      4.04140         0.011974      0.001181      0.002866
      6.76479      4.03174      6.74396         0.001947     -0.001398      0.014323
      9.41324      6.73305      6.69855         0.003220     -0.007022     -0.007740
      1.34552      9.40706      6.70219         0.003665      0.002509      0.004556
      9.39875      4.05154      9.37870        -0.006210     -0.009370      0.013012
      1.35223      6.73069      9.36462         0.000813     -0.001659      0.013539
      1.30167      4.02962      1.28468         0.003800      0.009001      0.004549
      4.02989      9.53241      4.01714         0.003611      0.013076      0.001777
      6.73625      1.33884      3.98315         0.006090      0.010063     -0.000661
      3.99010      6.79935      6.76736        -0.004632      0.000807     -0.000891
      6.70881      9.46060      6.68987        -0.004899     -0.012179     -0.004679
      9.37102      1.37327      6.69389         0.010738     -0.012878      0.002582
      4.03160      4.04549      9.38557        -0.001945      0.007596      0.003797
      6.71402      6.73084      9.40252        -0.011064     -0.006829     -0.008357
      9.39906      9.42017      9.37886        -0.002497     -0.015317      0.010413
      1.35318      1.36906      9.40753        -0.006574      0.000887     -0.006320
      6.75688      4.03780      1.28765         0.007172      0.006165     -0.000745
      9.37813      6.72934      1.33770         0.020581      0.000727     -0.006033
      1.35714      9.45826      1.34065         0.003283     -0.009613     -0.007870
      4.00585      1.33943      6.71735        -0.004752      0.018460     -0.011233
      4.03294      9.41511      9.38073        -0.011548      0.000759      0.017518
      6.71345      1.37125      9.35100        -0.002943      0.001382      0.011140
      4.07123      6.79749      1.26865        -0.008043      0.009032     -0.016484
      6.71978      9.40993      1.32787        -0.003652     -0.000726      0.002518
      9.42295      1.37064      1.33447         0.006245      0.003850     -0.006186
      4.06101      1.33861      1.30822        -0.003741      0.007797      0.003180
      6.74855      1.34735      1.29427         0.004897      0.004682      0.007828
      9.39824      4.04891      1.33512         0.004135      0.001314      0.002595
      9.39865      1.36584      4.01630        -0.003211      0.001067     -0.013690
      1.37286      1.38611      1.35646        -0.002566     -0.009499     -0.011072
      4.08532      4.01684      1.45124         0.008015      0.003078     -0.011316
      6.71329      6.72102      1.33628        -0.003528     -0.013740     -0.019831
      9.40122      9.41541      1.32891         0.006522      0.004107      0.007452
      4.03350      1.66323      4.01370        -0.005515      0.001979      0.006657
      6.60257      4.01774      3.96019        -0.004975      0.000897     -0.011062
      9.39792      6.72172      4.01922         0.002838      0.003227     -0.008289
      6.69043      1.38881      6.67025         0.004855     -0.008379      0.005762
      9.39863      4.05172      6.69204         0.006689     -0.002682      0.007604
      9.39892      1.36740      9.37940         0.004034     -0.010253      0.011376
      1.30401      6.79287      1.29198         0.018221     -0.000477      0.004749
      4.03136      9.43518      1.33551        -0.002405      0.007543     -0.015303
      1.46307      4.01748      4.06981         0.002800      0.001407      0.005937
      4.03300      6.78758      4.01845        -0.000691     -0.006638     -0.016111
      6.71257      9.43631      4.01716        -0.000783      0.007012     -0.004229
      1.31576      1.34621      6.73083         0.012183      0.013561     -0.008573
      3.98008      4.01759      6.59011        -0.010599     -0.006467     -0.005126
      6.75358      6.79445      6.74268         0.012428     -0.000800      0.000928
      9.39709      9.41807      6.69729        -0.006878     -0.003279      0.003610
      4.03251      1.36571      9.37864         0.001783     -0.000008      0.008562
      6.71060      4.04975      9.37940        -0.007010     -0.000566      0.007082
      9.40000      6.73643      9.38449        -0.004390     -0.028478     -0.001951
      1.35122      9.43730      4.01181        -0.007292      0.003954      0.001641
      1.34548      6.71837      6.70080        -0.000276     -0.002525      0.008536
      4.03659      9.43751      6.69586        -0.003472     -0.001300      0.001534
      1.35274      4.04831      9.38271        -0.003691      0.004686     -0.001086
      4.03091      6.72138      9.38498         0.003563      0.005233      0.000022
      6.71729      9.41580      9.37758        -0.006928      0.006564      0.005214
      1.34775      9.41546      9.38406         0.008746     -0.004598      0.010796
 -----------------------------------------------------------------------------------
    total drift:                               -0.110593     -0.657543      0.140288


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26181212 eV

  energy  without entropy=    -1021.26181212  energy(sigma->0) =    -1021.26181212

 d Force =-0.1335462E-06[-0.283E-06, 0.158E-07]  d Energy = 0.1247259E-05-0.138E-05
 d Force = 0.1558650E-02[ 0.156E-02, 0.156E-02]  d Ewald  = 0.1558651E-02-0.161E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9738: real time      3.9760


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0322: real time      0.0680
    FEWALD:  cpu time      0.0060: real time      0.0060

 real space projection operators:
  total allocation   :      64489.62 KBytes
  max/ min on nodes  :       4795.62       3672.00

    ORTHCH:  cpu time      0.2110: real time      0.2117
     LOOP+:  cpu time    124.6432: real time    124.7961


--------------------------------------- Ionic step       52  -------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2711: real time      0.2714
    SETDIJ:  cpu time      3.7098: real time      3.7118
     EDDAV:  cpu time     25.7439: real time     25.7608
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0782
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.8045: real time     29.8244

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1040784E-01  (-0.6485160E-01)
 number of electron     762.0000070 magnetization      -0.0000000
 augmentation part      -16.2535096 magnetization      -0.0007406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.28240431
  -Hartree energ DENC   =    -10757.71497255
  -exchange      EXHF   =      2069.63832423
  -V(xc)+E(xc)   XCENC  =      1528.30805690
  PAW double counting   =     61011.28091541   -60403.39338270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.20089854
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25140355 eV

  energy without entropy =    -1021.25140355  energy(sigma->0) =    -1021.25140355
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2806: real time      0.2966
    SETDIJ:  cpu time      3.7000: real time      3.7018
     EDDAV:  cpu time     27.2315: real time     27.2508
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.2920: real time     31.3292

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1029412E-01  (-0.4639610E-02)
 number of electron     762.0000071 magnetization      -0.0000000
 augmentation part      -16.2526252 magnetization      -0.0005454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.28240431
  -Hartree energ DENC   =    -10757.68849791
  -exchange      EXHF   =      2069.63890515
  -V(xc)+E(xc)   XCENC  =      1528.30767063
  PAW double counting   =     61011.66973693   -60403.78175095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.23831522
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26169767 eV

  energy without entropy =    -1021.26169767  energy(sigma->0) =    -1021.26169767
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2958
    SETDIJ:  cpu time      3.7014: real time      3.7034
     EDDAV:  cpu time     27.6385: real time     27.6585
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.6981: real time     31.7365

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.7745291E-03  (-0.4364833E-03)
 number of electron     762.0000072 magnetization      -0.0000000
 augmentation part      -16.2526914 magnetization      -0.0002788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.28240431
  -Hartree energ DENC   =    -10757.72112721
  -exchange      EXHF   =      2069.64319288
  -V(xc)+E(xc)   XCENC  =      1528.30857133
  PAW double counting   =     61011.81670053   -60403.93009039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.21027303
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26247220 eV

  energy without entropy =    -1021.26247220  energy(sigma->0) =    -1021.26247220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2965
    SETDIJ:  cpu time      3.7037: real time      3.7057
     EDDAV:  cpu time     28.0759: real time     28.0966
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1405: real time     32.1785

 eigenvalue-minimisations  :  3616
 total energy-change (2. order) : 0.1610819E-04  (-0.8889650E-04)
 number of electron     762.0000073 magnetization      -0.0000000
 augmentation part      -16.2526733 magnetization      -0.0001070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.28240431
  -Hartree energ DENC   =    -10757.74764668
  -exchange      EXHF   =      2069.64578301
  -V(xc)+E(xc)   XCENC  =      1528.30966897
  PAW double counting   =     61011.88975062   -60404.00403712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.18652859
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26245610 eV

  energy without entropy =    -1021.26245610  energy(sigma->0) =    -1021.26245610
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2797: real time      0.2940
    SETDIJ:  cpu time      3.7039: real time      3.7057
     EDDAV:  cpu time     27.9995: real time     28.0184
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0765: real time      0.0765
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0616: real time     32.0967

 eigenvalue-minimisations  :  3488
 total energy-change (2. order) :-0.1206106E-04  (-0.3533591E-04)
 number of electron     762.0000073 magnetization      -0.0000000
 augmentation part      -16.2525125 magnetization      -0.0000845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.28240431
  -Hartree energ DENC   =    -10757.75594599
  -exchange      EXHF   =      2069.64488829
  -V(xc)+E(xc)   XCENC  =      1528.30984547
  PAW double counting   =     61011.94045556   -60404.05551360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17675157
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26246816 eV

  energy without entropy =    -1021.26246816  energy(sigma->0) =    -1021.26246816
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2955: real time      0.2956
    SETDIJ:  cpu time      3.7040: real time      3.7059
     EDDAV:  cpu time     28.1467: real time     28.1660
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.2262: real time     32.2475

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) :-0.5856434E-05  (-0.1295960E-04)
 number of electron     762.0000073 magnetization      -0.0000000
 augmentation part      -16.2524917 magnetization      -0.0001002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.28240431
  -Hartree energ DENC   =    -10757.75925142
  -exchange      EXHF   =      2069.64432561
  -V(xc)+E(xc)   XCENC  =      1528.30983009
  PAW double counting   =     61011.96716727   -60404.08310270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17199654
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26247401 eV

  energy without entropy =    -1021.26247401  energy(sigma->0) =    -1021.26247401
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2951
    SETDIJ:  cpu time      3.6965: real time      3.6985
     EDDAV:  cpu time     27.9665: real time     27.9868
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0212: real time     32.0602

 eigenvalue-minimisations  :  3520
 total energy-change (2. order) :-0.4080421E-05  (-0.5260190E-05)
 number of electron     762.0000073 magnetization      -0.0000000
 augmentation part      -16.2524373 magnetization      -0.0001063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.28240431
  -Hartree energ DENC   =    -10757.76343001
  -exchange      EXHF   =      2069.64506286
  -V(xc)+E(xc)   XCENC  =      1528.31001659
  PAW double counting   =     61011.98257155   -60404.09895918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16829360
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26247809 eV

  energy without entropy =    -1021.26247809  energy(sigma->0) =    -1021.26247809
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2794: real time      0.2953
    SETDIJ:  cpu time      3.7024: real time      3.7044
     EDDAV:  cpu time     26.5196: real time     26.5385
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.5802: real time     30.6171

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.1658937E-05  (-0.1969153E-05)
 number of electron     762.0000073 magnetization      -0.0000000
 augmentation part      -16.2524459 magnetization      -0.0000876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.28240431
  -Hartree energ DENC   =    -10757.76396862
  -exchange      EXHF   =      2069.64435066
  -V(xc)+E(xc)   XCENC  =      1528.30997539
  PAW double counting   =     61011.98944959   -60404.10620178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16663869
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26247975 eV

  energy without entropy =    -1021.26247975  energy(sigma->0) =    -1021.26247975
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2795: real time      0.2949
    SETDIJ:  cpu time      3.7537: real time      3.7556
     EDDAV:  cpu time     26.3628: real time     26.3812
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.4749: real time     30.5106

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.1060258E-05  (-0.1119616E-05)
 number of electron     762.0000073 magnetization      -0.0000000
 augmentation part      -16.2524162 magnetization      -0.0000676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.28240431
  -Hartree energ DENC   =    -10757.76475174
  -exchange      EXHF   =      2069.64459367
  -V(xc)+E(xc)   XCENC  =      1528.31002812
  PAW double counting   =     61011.99821768   -60404.11515079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16597144
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26248081 eV

  energy without entropy =    -1021.26248081  energy(sigma->0) =    -1021.26248081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(  10)  ---------------------------------------


    POTLOK:  cpu time      0.2804: real time      0.2958
    SETDIJ:  cpu time      3.7036: real time      3.7052
     EDDAV:  cpu time     25.3739: real time     25.3914
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.3591: real time     29.3936

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.6803712E-06  (-0.5059649E-06)
 number of electron     762.0000073 magnetization      -0.0000000
 augmentation part      -16.2524162 magnetization      -0.0000676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.28240431
  -Hartree energ DENC   =    -10757.76586142
  -exchange      EXHF   =      2069.64466342
  -V(xc)+E(xc)   XCENC  =      1528.31007977
  PAW double counting   =     61011.99793785   -60404.11505328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16480152
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26248149 eV

  energy without entropy =    -1021.26248149  energy(sigma->0) =    -1021.26248149
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6710       2 -73.6572       3 -73.6738       4 -73.6770       5 -73.7348
       6 -73.6454       7 -73.6631       8 -73.7057       9 -73.5243      10 -73.6465
      11 -73.7052      12 -73.7386      13 -73.6847      14 -73.6095      15 -73.5934
      16 -73.7366      17 -69.8308      18 -73.6501      19 -73.6723      20 -73.5298
      21 -69.8348      22 -73.5963      23 -73.6752      24 -73.7414      25 -73.6169
      26 -73.5960      27 -73.6468      28 -73.6498      29 -73.6603      30 -73.6493
      31 -73.5986      32 -73.6562      33 -61.2916      34 -61.1414      35 -61.3072
      36 -61.1397      37 -61.3776      38 -61.3224      39 -61.1766      40 -61.2236
      41 -61.2669      42 -61.3747      43 -61.2225      44 -61.1694      45 -61.2958
      46 -61.3257      47 -61.1395      48 -61.2193      49 -61.2559      50 -61.2895
      51 -61.2242      52 -61.2170      53 -61.2504      54 -61.3039      55 -61.2254
      56 -61.2145      57 -61.3263      58 -61.3765      59 -61.2549      60 -61.1376
      61 -61.2687      62 -61.2489      63 -61.3223      64 -61.4785      65 -61.2116
      66 -61.2509      67 -61.3275      68 -61.1467      69 -61.2345      70 -61.2994
      71 -61.2550      72 -61.1531      73 -61.1775      74 -61.3311      75 -61.2151
      76 -61.3241      77 -61.2873      78 -61.2091      79 -61.1481      80 -61.0240
      81 -61.2132      82 -61.4820      83 -61.1544      84 -61.2904      85 -61.2972
      86 -61.2487      87 -61.2150      88 -61.2794      89 -61.2107      90 -61.2342
      91 -61.2121      92 -61.2121      93 -61.1762      94 -61.2992      95 -61.2937



 E-fermi :   7.9405     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9405499467

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5291      1.00000
      2     -30.3876      1.00000
      3     -30.3866      1.00000
      4     -30.3788      1.00000
      5     -30.3744      1.00000
      6     -30.3719      1.00000
      7     -30.3413      1.00000
      8     -30.3187      1.00000
      9     -30.3127      1.00000
     10     -30.3105      1.00000
     11     -30.3100      1.00000
     12     -30.3010      1.00000
     13     -30.2987      1.00000
     14     -30.2843      1.00000
     15     -30.2815      1.00000
     16     -30.2771      1.00000
     17     -30.2708      1.00000
     18     -30.2637      1.00000
     19     -30.2605      1.00000
     20     -30.2570      1.00000
     21     -30.2517      1.00000
     22     -30.2249      1.00000
     23     -30.2186      1.00000
     24     -30.2121      1.00000
     25     -30.2067      1.00000
     26     -30.1918      1.00000
     27     -30.1886      1.00000
     28     -30.1855      1.00000
     29     -30.1769      1.00000
     30     -30.1648      1.00000
     31     -28.3581      1.00000
     32     -27.9248      1.00000
     33     -16.1035      1.00000
     34     -16.0435      1.00000
     35     -16.0386      1.00000
     36     -15.7727      1.00000
     37     -15.6934      1.00000
     38     -15.6861      1.00000
     39     -15.6778      1.00000
     40     -15.4062      1.00000
     41     -15.3135      1.00000
     42     -15.2973      1.00000
     43     -15.2809      1.00000
     44     -15.2710      1.00000
     45     -15.2542      1.00000
     46     -15.2501      1.00000
     47     -15.2403      1.00000
     48     -15.2117      1.00000
     49     -15.1797      1.00000
     50     -15.1777      1.00000
     51     -15.1668      1.00000
     52     -15.1635      1.00000
     53     -15.1598      1.00000
     54     -15.1466      1.00000
     55     -15.1404      1.00000
     56     -15.1390      1.00000
     57     -15.1378      1.00000
     58     -15.1351      1.00000
     59     -15.1151      1.00000
     60     -15.1058      1.00000
     61     -15.1010      1.00000
     62     -15.0948      1.00000
     63     -15.0746      1.00000
     64     -15.0170      1.00000
     65     -15.0058      1.00000
     66     -14.9263      1.00000
     67     -14.8955      1.00000
     68     -14.8730      1.00000
     69     -14.5870      1.00000
     70     -14.4436      1.00000
     71     -14.4413      1.00000
     72     -14.4316      1.00000
     73     -14.3770      1.00000
     74     -14.3471      1.00000
     75     -14.3429      1.00000
     76     -14.3187      1.00000
     77     -14.2701      1.00000
     78     -14.2651      1.00000
     79     -14.2578      1.00000
     80     -14.2281      1.00000
     81     -13.8386      1.00000
     82     -13.2829      1.00000
     83     -13.1846      1.00000
     84     -13.1722      1.00000
     85     -13.1568      1.00000
     86     -13.1560      1.00000
     87     -13.1187      1.00000
     88     -13.1149      1.00000
     89     -12.9953      1.00000
     90     -12.7779      1.00000
     91     -12.7737      1.00000
     92     -12.7637      1.00000
     93     -12.7377      1.00000
     94     -12.7366      1.00000
     95     -12.3355      1.00000
     96     -12.0684      1.00000
     97     -12.0627      1.00000
     98     -12.0400      1.00000
     99     -12.0390      1.00000
    100     -12.0347      1.00000
    101     -12.0337      1.00000
    102     -12.0020      1.00000
    103     -11.9802      1.00000
    104     -11.9668      1.00000
    105     -11.9498      1.00000
    106     -11.8975      1.00000
    107     -11.8769      1.00000
    108     -11.7091      1.00000
    109     -11.7017      1.00000
    110     -11.6968      1.00000
    111     -11.6896      1.00000
    112     -11.6780      1.00000
    113     -11.6706      1.00000
    114     -11.6612      1.00000
    115     -11.6601      1.00000
    116     -11.6597      1.00000
    117     -11.6473      1.00000
    118     -11.6379      1.00000
    119     -11.6222      1.00000
    120     -11.6220      1.00000
    121     -11.6135      1.00000
    122     -11.6127      1.00000
    123     -11.6064      1.00000
    124     -11.6044      1.00000
    125     -11.6006      1.00000
    126     -11.5944      1.00000
    127     -11.5930      1.00000
    128     -11.5909      1.00000
    129     -11.5900      1.00000
    130     -11.5882      1.00000
    131     -11.5801      1.00000
    132     -11.5648      1.00000
    133     -11.5611      1.00000
    134     -11.3980      1.00000
    135     -11.3833      1.00000
    136     -11.3478      1.00000
    137     -11.3263      1.00000
    138     -11.0432      1.00000
    139     -10.9968      1.00000
    140     -10.9311      1.00000
    141     -10.9282      1.00000
    142     -10.6884      1.00000
    143     -10.3781      1.00000
    144     -10.0795      1.00000
    145     -10.0702      1.00000
    146     -10.0532      1.00000
    147     -10.0287      1.00000
    148     -10.0142      1.00000
    149      -9.9840      1.00000
    150      -9.9596      1.00000
    151      -9.9365      1.00000
    152      -9.9324      1.00000
    153      -9.9117      1.00000
    154      -9.8475      1.00000
    155      -9.6520      1.00000
    156      -9.6086      1.00000
    157      -9.5726      1.00000
    158      -9.5672      1.00000
    159      -9.5583      1.00000
    160      -9.5201      1.00000
    161      -9.5075      1.00000
    162      -9.4988      1.00000
    163      -9.4927      1.00000
    164      -9.4412      1.00000
    165      -9.4312      1.00000
    166      -9.4299      1.00000
    167      -9.4191      1.00000
    168      -9.3706      1.00000
    169      -9.3647      1.00000
    170      -9.3535      1.00000
    171      -9.2942      1.00000
    172      -9.2895      1.00000
    173      -9.2735      1.00000
    174      -9.2504      1.00000
    175      -9.2408      1.00000
    176      -9.2290      1.00000
    177      -9.2128      1.00000
    178      -9.1652      1.00000
    179      -9.0258      1.00000
    180      -9.0189      1.00000
    181      -9.0107      1.00000
    182      -8.8724      1.00000
    183      -8.8707      1.00000
    184      -8.7871      1.00000
    185      -8.6082      1.00000
    186      -8.4303      1.00000
    187      -8.4118      1.00000
    188      -8.4106      1.00000
    189      -7.7809      1.00000
    190      -7.6769      1.00000
    191      -7.6681      1.00000
    192       0.2621      1.00000
    193       0.2633      1.00000
    194       0.2684      1.00000
    195       0.2694      1.00000
    196       0.2757      1.00000
    197       0.2858      1.00000
    198       1.1721      1.00000
    199       1.1919      1.00000
    200       1.1937      1.00000
    201       1.2010      1.00000
    202       1.2164      1.00000
    203       1.2513      1.00000
    204       1.2520      1.00000
    205       1.2542      1.00000
    206       1.2612      1.00000
    207       1.2615      1.00000
    208       1.2888      1.00000
    209       1.3249      1.00000
    210       1.3257      1.00000
    211       1.3335      1.00000
    212       1.3438      1.00000
    213       1.3444      1.00000
    214       1.3522      1.00000
    215       1.3593      1.00000
    216       1.3743      1.00000
    217       1.3760      1.00000
    218       1.3881      1.00000
    219       1.4056      1.00000
    220       1.4245      1.00000
    221       1.4593      1.00000
    222       1.4632      1.00000
    223       1.4682      1.00000
    224       1.5878      1.00000
    225       1.5949      1.00000
    226       1.6040      1.00000
    227       1.6304      1.00000
    228       1.6310      1.00000
    229       1.6362      1.00000
    230       1.6398      1.00000
    231       1.6465      1.00000
    232       1.6766      1.00000
    233       1.6771      1.00000
    234       1.6830      1.00000
    235       1.6853      1.00000
    236       1.6950      1.00000
    237       1.6963      1.00000
    238       1.7192      1.00000
    239       1.7217      1.00000
    240       1.7252      1.00000
    241       1.7276      1.00000
    242       1.7443      1.00000
    243       1.7468      1.00000
    244       1.7919      1.00000
    245       1.8181      1.00000
    246       1.8225      1.00000
    247       1.8606      1.00000
    248       1.8718      1.00000
    249       1.8994      1.00000
    250       1.9141      1.00000
    251       1.9810      1.00000
    252       1.9870      1.00000
    253       2.0104      1.00000
    254       2.0160      1.00000
    255       2.0293      1.00000
    256       2.0395      1.00000
    257       2.0966      1.00000
    258       2.1059      1.00000
    259       2.1299      1.00000
    260       2.1531      1.00000
    261       2.1869      1.00000
    262       2.1913      1.00000
    263       2.2416      1.00000
    264       2.2525      1.00000
    265       2.2558      1.00000
    266       2.4910      1.00000
    267       2.4990      1.00000
    268       2.5068      1.00000
    269       2.5121      1.00000
    270       2.5170      1.00000
    271       2.5201      1.00000
    272       2.5419      1.00000
    273       2.5508      1.00000
    274       2.5657      1.00000
    275       2.6672      1.00000
    276       2.6883      1.00000
    277       2.6975      1.00000
    278       2.8861      1.00000
    279       2.9620      1.00000
    280       2.9760      1.00000
    281       2.9777      1.00000
    282       3.0040      1.00000
    283       3.0210      1.00000
    284       3.0348      1.00000
    285       3.0470      1.00000
    286       3.0738      1.00000
    287       3.0856      1.00000
    288       3.1162      1.00000
    289       3.1342      1.00000
    290       3.1345      1.00000
    291       3.1640      1.00000
    292       3.1848      1.00000
    293       3.1943      1.00000
    294       3.2011      1.00000
    295       3.2183      1.00000
    296       3.2373      1.00000
    297       3.2408      1.00000
    298       3.2733      1.00000
    299       3.2789      1.00000
    300       3.2845      1.00000
    301       3.3011      1.00000
    302       3.3107      1.00000
    303       3.3112      1.00000
    304       3.3253      1.00000
    305       3.3285      1.00000
    306       3.3351      1.00000
    307       3.3398      1.00000
    308       3.3635      1.00000
    309       3.3657      1.00000
    310       3.3804      1.00000
    311       3.3832      1.00000
    312       3.3892      1.00000
    313       3.4464      1.00000
    314       3.4525      1.00000
    315       3.4620      1.00000
    316       3.4627      1.00000
    317       3.4714      1.00000
    318       3.5220      1.00000
    319       3.5242      1.00000
    320       3.5342      1.00000
    321       3.5545      1.00000
    322       3.5799      1.00000
    323       3.6036      1.00000
    324       3.6134      1.00000
    325       3.6251      1.00000
    326       3.6306      1.00000
    327       3.6714      1.00000
    328       3.7124      1.00000
    329       3.7266      1.00000
    330       3.7381      1.00000
    331       3.7552      1.00000
    332       3.7930      1.00000
    333       3.7946      1.00000
    334       3.7989      1.00000
    335       3.8429      1.00000
    336       3.8459      1.00000
    337       3.8501      1.00000
    338       3.8717      1.00000
    339       3.8772      1.00000
    340       3.8811      1.00000
    341       3.8838      1.00000
    342       3.9053      1.00000
    343       3.9069      1.00000
    344       3.9082      1.00000
    345       3.9103      1.00000
    346       3.9133      1.00000
    347       3.9373      1.00000
    348       3.9472      1.00000
    349       3.9480      1.00000
    350       3.9838      1.00000
    351       4.0013      1.00000
    352       4.0055      1.00000
    353       4.0155      1.00000
    354       4.0960      1.00000
    355       4.1055      1.00000
    356       4.1088      1.00000
    357       4.3185      1.00000
    358       4.3622      1.00000
    359       4.3946      1.00000
    360       4.4056      1.00000
    361       4.4060      1.00000
    362       4.4206      1.00000
    363       4.4422      1.00000
    364       4.4505      1.00000
    365       4.4640      1.00000
    366       4.4680      1.00000
    367       4.4696      1.00000
    368       4.4835      1.00000
    369       4.6436      1.00000
    370       4.6454      1.00000
    371       4.6532      1.00000
    372       4.7086      1.00000
    373       4.7266      1.00000
    374       4.7294      1.00000
    375       4.7298      1.00000
    376       4.7424      1.00000
    377       4.7626      1.00000
    378       4.7755      1.00000
    379       4.7807      1.00000
    380       4.7894      1.00000
    381       7.7015      1.00000
    382       8.4646      0.00000
    383       8.4672      0.00000
    384       8.4822      0.00000
    385       8.4944      0.00000
    386       8.5507      0.00000
    387       8.5645      0.00000
    388       8.5651      0.00000
    389       8.5712      0.00000
    390       8.5719      0.00000
    391       8.5888      0.00000
    392       8.6216      0.00000
    393       8.6299      0.00000
    394       8.6387      0.00000
    395       8.6426      0.00000
    396       8.6431      0.00000
    397       8.6485      0.00000
    398       8.6529      0.00000
    399       8.6535      0.00000
    400       8.6543      0.00000
    401       8.6561      0.00000
    402       8.6597      0.00000
    403       8.6749      0.00000
    404       8.6782      0.00000
    405       8.6809      0.00000
    406       8.6834      0.00000
    407       8.6965      0.00000
    408       8.7031      0.00000
    409       8.7128      0.00000
    410       8.7147      0.00000
    411       8.7385      0.00000
    412       8.7453      0.00000
    413       8.7557      0.00000
    414       8.7628      0.00000
    415       8.7692      0.00000
    416       8.7702      0.00000
    417       8.7712      0.00000
    418       8.7741      0.00000
    419       8.7765      0.00000
    420       8.7776      0.00000
    421       8.7814      0.00000
    422       8.7835      0.00000
    423       8.7851      0.00000
    424       8.7860      0.00000
    425       8.7888      0.00000
    426       8.7899      0.00000
    427       8.7914      0.00000
    428       8.7922      0.00000
    429       8.7942      0.00000
    430       8.8025      0.00000
    431       8.8090      0.00000
    432       8.8140      0.00000
    433       8.8204      0.00000
    434       8.8218      0.00000
    435       8.8247      0.00000
    436       8.8316      0.00000
    437       8.8397      0.00000
    438       8.8449      0.00000
    439       8.8554      0.00000
    440       8.8561      0.00000
    441       8.8657      0.00000
    442       8.8664      0.00000
    443       8.8730      0.00000
    444       8.8794      0.00000
    445       8.8803      0.00000
    446       8.8865      0.00000
    447       8.8869      0.00000
    448       8.8874      0.00000
    449       8.8958      0.00000
    450       8.9028      0.00000
    451       8.9037      0.00000
    452       8.9289      0.00000
    453       8.9366      0.00000
    454       8.9510      0.00000
    455       8.9514      0.00000
    456       8.9623      0.00000
    457       8.9634      0.00000
    458       8.9660      0.00000
    459       8.9720      0.00000
    460       8.9749      0.00000
    461       8.9772      0.00000
    462       8.9792      0.00000
    463       8.9824      0.00000
    464       8.9846      0.00000
 Fermi energy:         7.9405499467

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5291      1.00000
      2     -30.3876      1.00000
      3     -30.3866      1.00000
      4     -30.3788      1.00000
      5     -30.3744      1.00000
      6     -30.3719      1.00000
      7     -30.3413      1.00000
      8     -30.3187      1.00000
      9     -30.3127      1.00000
     10     -30.3106      1.00000
     11     -30.3098      1.00000
     12     -30.3010      1.00000
     13     -30.2987      1.00000
     14     -30.2843      1.00000
     15     -30.2815      1.00000
     16     -30.2771      1.00000
     17     -30.2701      1.00000
     18     -30.2628      1.00000
     19     -30.2619      1.00000
     20     -30.2570      1.00000
     21     -30.2520      1.00000
     22     -30.2250      1.00000
     23     -30.2187      1.00000
     24     -30.2121      1.00000
     25     -30.2068      1.00000
     26     -30.1910      1.00000
     27     -30.1884      1.00000
     28     -30.1855      1.00000
     29     -30.1778      1.00000
     30     -30.1651      1.00000
     31     -28.3533      1.00000
     32     -27.9292      1.00000
     33     -16.1035      1.00000
     34     -16.0435      1.00000
     35     -16.0386      1.00000
     36     -15.7727      1.00000
     37     -15.6934      1.00000
     38     -15.6861      1.00000
     39     -15.6778      1.00000
     40     -15.4062      1.00000
     41     -15.3134      1.00000
     42     -15.2972      1.00000
     43     -15.2809      1.00000
     44     -15.2710      1.00000
     45     -15.2540      1.00000
     46     -15.2503      1.00000
     47     -15.2404      1.00000
     48     -15.2117      1.00000
     49     -15.1797      1.00000
     50     -15.1778      1.00000
     51     -15.1667      1.00000
     52     -15.1635      1.00000
     53     -15.1598      1.00000
     54     -15.1466      1.00000
     55     -15.1405      1.00000
     56     -15.1389      1.00000
     57     -15.1377      1.00000
     58     -15.1350      1.00000
     59     -15.1151      1.00000
     60     -15.1058      1.00000
     61     -15.1012      1.00000
     62     -15.0948      1.00000
     63     -15.0745      1.00000
     64     -15.0170      1.00000
     65     -15.0057      1.00000
     66     -14.9257      1.00000
     67     -14.8961      1.00000
     68     -14.8731      1.00000
     69     -14.5869      1.00000
     70     -14.4436      1.00000
     71     -14.4413      1.00000
     72     -14.4316      1.00000
     73     -14.3770      1.00000
     74     -14.3472      1.00000
     75     -14.3429      1.00000
     76     -14.3187      1.00000
     77     -14.2687      1.00000
     78     -14.2647      1.00000
     79     -14.2592      1.00000
     80     -14.2286      1.00000
     81     -13.8385      1.00000
     82     -13.2829      1.00000
     83     -13.1846      1.00000
     84     -13.1722      1.00000
     85     -13.1566      1.00000
     86     -13.1561      1.00000
     87     -13.1187      1.00000
     88     -13.1148      1.00000
     89     -12.9953      1.00000
     90     -12.7779      1.00000
     91     -12.7733      1.00000
     92     -12.7640      1.00000
     93     -12.7378      1.00000
     94     -12.7365      1.00000
     95     -12.3355      1.00000
     96     -12.0684      1.00000
     97     -12.0627      1.00000
     98     -12.0397      1.00000
     99     -12.0384      1.00000
    100     -12.0354      1.00000
    101     -12.0341      1.00000
    102     -12.0020      1.00000
    103     -11.9802      1.00000
    104     -11.9668      1.00000
    105     -11.9498      1.00000
    106     -11.8975      1.00000
    107     -11.8768      1.00000
    108     -11.7091      1.00000
    109     -11.7018      1.00000
    110     -11.6968      1.00000
    111     -11.6896      1.00000
    112     -11.6780      1.00000
    113     -11.6706      1.00000
    114     -11.6614      1.00000
    115     -11.6601      1.00000
    116     -11.6596      1.00000
    117     -11.6473      1.00000
    118     -11.6379      1.00000
    119     -11.6222      1.00000
    120     -11.6220      1.00000
    121     -11.6135      1.00000
    122     -11.6126      1.00000
    123     -11.6061      1.00000
    124     -11.6042      1.00000
    125     -11.6007      1.00000
    126     -11.5942      1.00000
    127     -11.5928      1.00000
    128     -11.5913      1.00000
    129     -11.5904      1.00000
    130     -11.5881      1.00000
    131     -11.5803      1.00000
    132     -11.5649      1.00000
    133     -11.5611      1.00000
    134     -11.3980      1.00000
    135     -11.3834      1.00000
    136     -11.3479      1.00000
    137     -11.3258      1.00000
    138     -11.0423      1.00000
    139     -10.9985      1.00000
    140     -10.9316      1.00000
    141     -10.9261      1.00000
    142     -10.6884      1.00000
    143     -10.3781      1.00000
    144     -10.0795      1.00000
    145     -10.0703      1.00000
    146     -10.0533      1.00000
    147     -10.0287      1.00000
    148     -10.0144      1.00000
    149      -9.9841      1.00000
    150      -9.9616      1.00000
    151      -9.9350      1.00000
    152      -9.9341      1.00000
    153      -9.9092      1.00000
    154      -9.8474      1.00000
    155      -9.6523      1.00000
    156      -9.6087      1.00000
    157      -9.5716      1.00000
    158      -9.5673      1.00000
    159      -9.5597      1.00000
    160      -9.5201      1.00000
    161      -9.5074      1.00000
    162      -9.4989      1.00000
    163      -9.4928      1.00000
    164      -9.4410      1.00000
    165      -9.4320      1.00000
    166      -9.4297      1.00000
    167      -9.4186      1.00000
    168      -9.3705      1.00000
    169      -9.3647      1.00000
    170      -9.3535      1.00000
    171      -9.2953      1.00000
    172      -9.2882      1.00000
    173      -9.2735      1.00000
    174      -9.2509      1.00000
    175      -9.2407      1.00000
    176      -9.2282      1.00000
    177      -9.2128      1.00000
    178      -9.1652      1.00000
    179      -9.0244      1.00000
    180      -9.0167      1.00000
    181      -9.0108      1.00000
    182      -8.8741      1.00000
    183      -8.8704      1.00000
    184      -8.7875      1.00000
    185      -8.6086      1.00000
    186      -8.4300      1.00000
    187      -8.4132      1.00000
    188      -8.4115      1.00000
    189      -7.7811      1.00000
    190      -7.6774      1.00000
    191      -7.6682      1.00000
    192       0.2621      1.00000
    193       0.2634      1.00000
    194       0.2684      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2858      1.00000
    198       1.1721      1.00000
    199       1.1923      1.00000
    200       1.1933      1.00000
    201       1.2011      1.00000
    202       1.2163      1.00000
    203       1.2512      1.00000
    204       1.2521      1.00000
    205       1.2542      1.00000
    206       1.2612      1.00000
    207       1.2615      1.00000
    208       1.2888      1.00000
    209       1.3249      1.00000
    210       1.3257      1.00000
    211       1.3335      1.00000
    212       1.3438      1.00000
    213       1.3444      1.00000
    214       1.3522      1.00000
    215       1.3592      1.00000
    216       1.3743      1.00000
    217       1.3760      1.00000
    218       1.3881      1.00000
    219       1.4055      1.00000
    220       1.4246      1.00000
    221       1.4593      1.00000
    222       1.4632      1.00000
    223       1.4681      1.00000
    224       1.5878      1.00000
    225       1.5949      1.00000
    226       1.6040      1.00000
    227       1.6302      1.00000
    228       1.6312      1.00000
    229       1.6364      1.00000
    230       1.6396      1.00000
    231       1.6466      1.00000
    232       1.6767      1.00000
    233       1.6770      1.00000
    234       1.6831      1.00000
    235       1.6851      1.00000
    236       1.6950      1.00000
    237       1.6964      1.00000
    238       1.7192      1.00000
    239       1.7218      1.00000
    240       1.7252      1.00000
    241       1.7276      1.00000
    242       1.7445      1.00000
    243       1.7467      1.00000
    244       1.7919      1.00000
    245       1.8181      1.00000
    246       1.8226      1.00000
    247       1.8605      1.00000
    248       1.8719      1.00000
    249       1.8995      1.00000
    250       1.9141      1.00000
    251       1.9811      1.00000
    252       1.9870      1.00000
    253       2.0104      1.00000
    254       2.0160      1.00000
    255       2.0293      1.00000
    256       2.0396      1.00000
    257       2.0966      1.00000
    258       2.1059      1.00000
    259       2.1299      1.00000
    260       2.1531      1.00000
    261       2.1870      1.00000
    262       2.1913      1.00000
    263       2.2416      1.00000
    264       2.2525      1.00000
    265       2.2558      1.00000
    266       2.4910      1.00000
    267       2.4991      1.00000
    268       2.5068      1.00000
    269       2.5120      1.00000
    270       2.5171      1.00000
    271       2.5201      1.00000
    272       2.5418      1.00000
    273       2.5508      1.00000
    274       2.5657      1.00000
    275       2.6672      1.00000
    276       2.6882      1.00000
    277       2.6975      1.00000
    278       2.8861      1.00000
    279       2.9620      1.00000
    280       2.9761      1.00000
    281       2.9777      1.00000
    282       3.0040      1.00000
    283       3.0210      1.00000
    284       3.0348      1.00000
    285       3.0470      1.00000
    286       3.0738      1.00000
    287       3.0856      1.00000
    288       3.1160      1.00000
    289       3.1343      1.00000
    290       3.1346      1.00000
    291       3.1640      1.00000
    292       3.1848      1.00000
    293       3.1943      1.00000
    294       3.2012      1.00000
    295       3.2184      1.00000
    296       3.2385      1.00000
    297       3.2396      1.00000
    298       3.2733      1.00000
    299       3.2786      1.00000
    300       3.2846      1.00000
    301       3.3012      1.00000
    302       3.3107      1.00000
    303       3.3112      1.00000
    304       3.3255      1.00000
    305       3.3283      1.00000
    306       3.3352      1.00000
    307       3.3398      1.00000
    308       3.3634      1.00000
    309       3.3659      1.00000
    310       3.3803      1.00000
    311       3.3832      1.00000
    312       3.3892      1.00000
    313       3.4465      1.00000
    314       3.4525      1.00000
    315       3.4620      1.00000
    316       3.4626      1.00000
    317       3.4713      1.00000
    318       3.5219      1.00000
    319       3.5243      1.00000
    320       3.5343      1.00000
    321       3.5545      1.00000
    322       3.5799      1.00000
    323       3.6037      1.00000
    324       3.6134      1.00000
    325       3.6247      1.00000
    326       3.6305      1.00000
    327       3.6715      1.00000
    328       3.7124      1.00000
    329       3.7270      1.00000
    330       3.7377      1.00000
    331       3.7552      1.00000
    332       3.7926      1.00000
    333       3.7950      1.00000
    334       3.7989      1.00000
    335       3.8427      1.00000
    336       3.8465      1.00000
    337       3.8495      1.00000
    338       3.8714      1.00000
    339       3.8773      1.00000
    340       3.8811      1.00000
    341       3.8839      1.00000
    342       3.9048      1.00000
    343       3.9068      1.00000
    344       3.9081      1.00000
    345       3.9106      1.00000
    346       3.9134      1.00000
    347       3.9374      1.00000
    348       3.9472      1.00000
    349       3.9480      1.00000
    350       3.9839      1.00000
    351       4.0019      1.00000
    352       4.0050      1.00000
    353       4.0154      1.00000
    354       4.0960      1.00000
    355       4.1054      1.00000
    356       4.1089      1.00000
    357       4.3184      1.00000
    358       4.3624      1.00000
    359       4.3946      1.00000
    360       4.4053      1.00000
    361       4.4063      1.00000
    362       4.4207      1.00000
    363       4.4422      1.00000
    364       4.4501      1.00000
    365       4.4638      1.00000
    366       4.4682      1.00000
    367       4.4698      1.00000
    368       4.4836      1.00000
    369       4.6436      1.00000
    370       4.6453      1.00000
    371       4.6533      1.00000
    372       4.7085      1.00000
    373       4.7267      1.00000
    374       4.7294      1.00000
    375       4.7298      1.00000
    376       4.7424      1.00000
    377       4.7626      1.00000
    378       4.7762      1.00000
    379       4.7800      1.00000
    380       4.7893      1.00000
    381       7.7084      1.00000
    382       8.4647      0.00000
    383       8.4673      0.00000
    384       8.4822      0.00000
    385       8.4943      0.00000
    386       8.5507      0.00000
    387       8.5651      0.00000
    388       8.5655      0.00000
    389       8.5709      0.00000
    390       8.5717      0.00000
    391       8.5887      0.00000
    392       8.6216      0.00000
    393       8.6299      0.00000
    394       8.6388      0.00000
    395       8.6427      0.00000
    396       8.6431      0.00000
    397       8.6488      0.00000
    398       8.6529      0.00000
    399       8.6529      0.00000
    400       8.6548      0.00000
    401       8.6558      0.00000
    402       8.6595      0.00000
    403       8.6752      0.00000
    404       8.6775      0.00000
    405       8.6809      0.00000
    406       8.6834      0.00000
    407       8.6964      0.00000
    408       8.7033      0.00000
    409       8.7119      0.00000
    410       8.7155      0.00000
    411       8.7384      0.00000
    412       8.7453      0.00000
    413       8.7561      0.00000
    414       8.7628      0.00000
    415       8.7691      0.00000
    416       8.7703      0.00000
    417       8.7711      0.00000
    418       8.7740      0.00000
    419       8.7765      0.00000
    420       8.7775      0.00000
    421       8.7813      0.00000
    422       8.7836      0.00000
    423       8.7851      0.00000
    424       8.7860      0.00000
    425       8.7887      0.00000
    426       8.7898      0.00000
    427       8.7913      0.00000
    428       8.7922      0.00000
    429       8.7942      0.00000
    430       8.8024      0.00000
    431       8.8090      0.00000
    432       8.8140      0.00000
    433       8.8199      0.00000
    434       8.8224      0.00000
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    436       8.8318      0.00000
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    450       8.9027      0.00000
    451       8.9037      0.00000
    452       8.9290      0.00000
    453       8.9366      0.00000
    454       8.9510      0.00000
    455       8.9514      0.00000
    456       8.9623      0.00000
    457       8.9634      0.00000
    458       8.9660      0.00000
    459       8.9720      0.00000
    460       8.9750      0.00000
    461       8.9769      0.00000
    462       8.9793      0.00000
    463       8.9829      0.00000
    464       8.9872      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.758 -16.334   0.003   0.001   0.010  -0.002  -0.001  -0.007
-16.334   8.078  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.003  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.001  -0.001   0.001  10.596  -0.002  -0.001  -5.315   0.002
  0.010  -0.005  -0.002  -0.002  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.000
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.758 -16.334   0.003   0.001   0.010  -0.002  -0.001  -0.007
-16.334   8.078  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.003  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.001  -0.001   0.001  10.596  -0.002  -0.001  -5.315   0.002
  0.010  -0.005  -0.002  -0.002  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.000
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.002   0.001   0.010  -0.001  -0.000  -0.003  -0.012   0.014   0.001  -0.011   0.001  -0.002   0.004   0.000
  0.000   0.002   2.060   0.001  -0.000  -0.082  -0.000   0.000   0.005   0.003   0.001   0.001   0.001  -0.000   0.000   0.000
  0.000   0.001   0.001   2.060  -0.000  -0.000  -0.083   0.000   0.001   0.003  -0.002   0.006  -0.001   0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.083   0.000   0.000   0.018  -0.000  -0.000  -0.001   0.001  -0.003   0.000  -0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.012   0.005   0.001   0.002  -0.003  -0.000  -0.001   0.769  -0.009   0.001   0.015   0.002   0.151  -0.001   0.000
  0.000   0.014   0.003   0.003   0.000  -0.001  -0.001  -0.000  -0.009   0.767  -0.002  -0.011  -0.002  -0.001   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.001  -0.002   0.265  -0.005  -0.001   0.000  -0.000   0.047
  0.000  -0.011   0.001   0.006   0.000  -0.000  -0.003  -0.000   0.015  -0.011  -0.005   0.770   0.001   0.004  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.002  -0.002  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.151  -0.001   0.000   0.004   0.001   0.031  -0.000   0.000
  0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.004  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.047   0.000  -0.000  -0.000
  0.000   0.030   0.253   0.007  -0.005  -0.162  -0.005   0.002   0.035   0.010  -0.003  -0.010   0.014   0.006   0.001  -0.000
 -0.000   0.013  -0.005  -0.007   0.011   0.005   0.007  -0.015   0.032   0.094   0.013   0.048  -0.019   0.006   0.019   0.003
 -0.002   0.021   0.190  -0.006   0.001  -0.125  -0.003   0.002   0.028  -0.017   0.016   0.014   0.002   0.005  -0.004   0.002
  0.002  -0.028  -0.005  -0.313   0.001   0.009   0.204  -0.001   0.001  -0.007   0.012  -0.042   0.006   0.000  -0.001   0.002
 -0.001   0.040   0.001  -0.015   0.189   0.002   0.007  -0.126   0.017   0.015   0.030  -0.018   0.003   0.004   0.003   0.005
  0.003  -0.006   0.006   0.007  -0.005   0.001  -0.001   0.000  -0.016   0.020   0.003   0.005   0.009  -0.003   0.004   0.000
 -0.000  -0.042   0.011   0.001  -0.240  -0.006  -0.002   0.161   0.004  -0.017   0.006  -0.015   0.021   0.001  -0.003   0.001
 -0.000  -0.034  -0.320  -0.008   0.007   0.185   0.006  -0.003  -0.040  -0.012   0.003   0.010  -0.016  -0.007  -0.002   0.001
  0.000  -0.014   0.009   0.011  -0.014  -0.006  -0.009   0.016  -0.036  -0.105  -0.014  -0.053   0.020  -0.007  -0.021  -0.003
  0.002  -0.024  -0.241   0.007   0.000   0.143   0.004  -0.002  -0.033   0.019  -0.018  -0.016  -0.003  -0.006   0.004  -0.003
 -0.002   0.032   0.007   0.397  -0.003  -0.010  -0.232   0.001  -0.001   0.009  -0.014   0.048  -0.007  -0.000   0.001  -0.002
  0.001  -0.045   0.001   0.019  -0.240  -0.002  -0.008   0.143  -0.020  -0.017  -0.033   0.020  -0.004  -0.004  -0.003  -0.006
 -0.004   0.006  -0.007  -0.008   0.005  -0.001   0.001  -0.000   0.017  -0.022  -0.003  -0.005  -0.010   0.004  -0.004  -0.000
 -0.000   0.048  -0.015  -0.003   0.306   0.007   0.003  -0.183  -0.004   0.019  -0.007   0.017  -0.023  -0.001   0.004  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.50     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.032   5.847   0.951   0.785   9.616
    3        2.032   5.847   0.949   0.784   9.612
    4        2.031   5.846   0.941   0.780   9.598
    5        2.030   5.844   0.929   0.774   9.577
    6        2.031   5.845   0.939   0.779   9.594
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.843   0.939   0.780   9.594
    9        2.042   5.840   1.025   0.813   9.719
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.939   0.780   9.595
   12        2.030   5.844   0.929   0.774   9.577
   13        2.031   5.846   0.941   0.779   9.597
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.948   0.786   9.613
   16        2.030   5.844   0.929   0.774   9.576
   17        2.073   5.814   0.737   1.178   9.801
   18        2.030   5.845   0.935   0.776   9.587
   19        2.032   5.847   0.949   0.784   9.612
   20        2.042   5.840   1.024   0.812   9.717
   21        2.073   5.814   0.736   1.178   9.800
   22        2.032   5.847   0.948   0.786   9.613
   23        2.032   5.847   0.949   0.783   9.611
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.847   0.946   0.785   9.609
   26        2.032   5.847   0.948   0.786   9.613
   27        2.031   5.845   0.938   0.779   9.594
   28        2.030   5.845   0.935   0.777   9.587
   29        2.032   5.847   0.951   0.785   9.615
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.847   0.947   0.786   9.612
   32        2.031   5.846   0.942   0.780   9.599
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.092
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.513   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.083
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.513   0.000   0.000   5.090
   45        1.576   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.086
   47        1.577   3.515   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.081
   50        1.576   3.502   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.080
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.497   0.000   0.000   5.071
   73        1.576   3.507   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.578   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.081
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.082
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.577   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.509   0.000   0.000   5.085
   91        1.577   3.505   0.000   0.000   5.082
   92        1.576   3.505   0.000   0.000   5.081
   93        1.576   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.886  25.841 628.125



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7       -0.000   0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9       -0.000   0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.884  -0.892
   18        0.000   0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.018   0.884   0.893
   22       -0.000  -0.000   0.001   0.010   0.011
   23       -0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28        0.000   0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32        0.000   0.000  -0.000  -0.000  -0.000
   33       -0.000   0.000   0.000   0.000   0.000
   34        0.000   0.004   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41       -0.000   0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000   0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61       -0.000   0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000   0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000   0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000  -0.000   0.000

    CHARGE:  cpu time      0.0754: real time      0.0754
    FORLOC:  cpu time      0.0147: real time      0.0147
    FORHF :  cpu time     54.3996: real time     54.4301
    FORNL :  cpu time      0.6441: real time      0.6451
    STRESS:  cpu time      1.9467: real time      1.9483
    FORCOR:  cpu time      0.2771: real time      0.2771
    FORHAR:  cpu time      0.0243: real time      0.0243
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.51730-18364.79504-18354.37090    -4.37180     3.28873   -12.60925
  Hartree  3586.33633  3584.70725  3586.72641    -1.92925     1.44367     3.17371
  E(xc)   -2770.20697 -2770.22781 -2770.20846    -0.00999     0.00700    -0.13608
  Local   -1465.37315 -1452.86667 -1465.92091     6.26851    -4.65737     7.48105
  n-local   724.58833   725.09566   724.65110     0.14234    -0.13233     1.54970
  augment  -572.50959  -572.90630  -572.50183     0.02314    -0.01997     1.57701
  Kinetic 15511.41788 15510.44528 15511.41234    -0.17713     0.07496    -1.48362
  Fock     -982.54809  -981.65129  -982.55917     0.07466    -0.07445    -1.78945
  -------------------------------------------------------------------------------------
  Total      37.35953    37.97317    37.40069     0.02049    -0.06976    -2.23693
  in kB      48.43370    49.22924    48.48706     0.02656    -0.09044    -2.90000
  external pressure =       48.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.234E+01 -.141E+02 -.125E+02   -.275E+01 0.139E+02 0.124E+02   0.312E+00 0.111E+00 0.573E-01   -.994E-04 0.138E-03 0.151E-03
   0.118E+02 0.964E+00 -.120E+02   -.117E+02 -.407E+00 0.120E+02   -.466E-01 -.438E+00 0.450E-01   -.495E-03 0.205E-03 0.288E-03
   0.123E+02 -.142E+02 -.178E+01   -.122E+02 0.141E+02 0.219E+01   -.520E-01 0.109E+00 -.330E+00   -.326E-03 0.963E-04 0.514E-03
   -.540E+01 -.765E+01 -.585E+01   0.543E+01 0.744E+01 0.585E+01   -.137E-01 0.165E+00 0.367E-02   0.868E-04 0.656E-04 0.132E-03
   -.375E+02 -.390E+02 -.459E+02   0.368E+02 0.389E+02 0.456E+02   0.548E+00 0.698E-01 0.259E+00   0.466E-03 0.371E-03 0.227E-03
   0.426E+02 0.399E+02 -.426E+02   -.423E+02 -.389E+02 0.424E+02   -.243E+00 -.734E+00 0.165E+00   -.488E-03 -.213E-03 0.590E-03
   0.519E+01 0.340E+01 -.488E+01   -.518E+01 -.359E+01 0.486E+01   -.910E-02 0.137E+00 0.123E-01   -.316E-03 0.941E-04 0.441E-03
   -.424E+02 -.473E+02 -.417E+02   0.416E+02 0.463E+02 0.409E+02   0.601E+00 0.738E+00 0.587E+00   0.467E-03 -.270E-03 0.838E-03
   0.117E+03 -.113E+03 -.118E+03   -.116E+03 0.112E+03 0.117E+03   -.105E+01 0.822E+00 0.109E+01   -.475E-03 0.164E-03 0.695E-03
   0.428E+02 0.402E+02 -.421E+02   -.426E+02 -.393E+02 0.418E+02   -.152E+00 -.746E+00 0.223E+00   -.587E-03 -.209E-03 0.687E-03
   0.417E+02 -.467E+02 0.420E+02   -.410E+02 0.458E+02 -.412E+02   -.582E+00 0.713E+00 -.593E+00   -.238E-03 -.184E-03 -.316E-03
   0.461E+02 -.389E+02 0.378E+02   -.457E+02 0.388E+02 -.370E+02   -.243E+00 0.619E-01 -.556E+00   -.456E-03 0.441E-03 -.523E-03
   0.567E+01 -.710E+01 0.504E+01   -.568E+01 0.689E+01 -.507E+01   0.875E-02 0.155E+00 0.264E-01   -.377E-03 0.479E-04 -.718E-03
   -.195E+02 0.268E+01 -.193E+02   0.198E+02 -.294E+01 0.196E+02   -.223E+00 0.188E+00 -.229E+00   0.643E-03 0.733E-04 0.713E-03
   0.748E+00 0.172E+02 -.192E+02   -.301E+00 -.176E+02 0.195E+02   -.344E+00 0.313E+00 -.251E+00   0.259E-03 -.586E-03 0.573E-03
   -.457E+02 -.388E+02 -.378E+02   0.454E+02 0.387E+02 0.370E+02   0.241E+00 0.623E-01 0.567E+00   0.236E-03 0.287E-03 0.824E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.116E+03   0.218E+00 -.297E+00 0.218E+00   0.143E-03 -.625E-03 0.366E-03
   0.387E+02 0.414E+02 -.388E+02   -.386E+02 -.419E+02 0.386E+02   -.153E+00 0.353E+00 0.158E+00   -.107E-03 -.271E-03 0.799E-03
   -.134E+02 -.142E+02 0.172E+01   0.133E+02 0.141E+02 -.216E+01   0.771E-01 0.115E+00 0.336E+00   0.401E-03 0.162E-03 -.461E-03
   -.118E+03 -.113E+03 0.118E+03   0.117E+03 0.112E+03 -.116E+03   0.109E+01 0.845E+00 -.106E+01   0.560E-03 0.134E-03 -.561E-03
   0.116E+03 0.116E+03 0.115E+03   -.116E+03 -.116E+03 -.116E+03   -.212E+00 -.323E+00 -.228E+00   -.106E-02 -.559E-03 -.824E-03
   0.196E+02 0.177E+02 -.843E+00   -.200E+02 -.181E+02 0.401E+00   0.244E+00 0.304E+00 0.339E+00   -.538E-03 0.357E-04 -.784E-04
   -.198E+01 -.141E+02 0.129E+02   0.239E+01 0.139E+02 -.128E+02   -.322E+00 0.110E+00 -.706E-01   0.561E-03 0.331E-03 -.914E-03
   0.378E+02 -.393E+02 0.456E+02   -.371E+02 0.392E+02 -.453E+02   -.554E+00 0.716E-01 -.239E+00   -.343E-03 0.213E-03 -.548E-03
   0.200E+02 0.202E+01 0.193E+02   -.203E+02 -.228E+01 -.195E+02   0.215E+00 0.203E+00 0.229E+00   -.430E-03 0.496E-04 -.665E-03
   -.186E+02 0.176E+02 0.345E+00   0.190E+02 -.180E+02 0.763E-01   -.282E+00 0.307E+00 -.320E+00   0.398E-03 -.210E-03 0.453E-03
   -.434E+02 0.398E+02 0.427E+02   0.432E+02 -.389E+02 -.424E+02   0.166E+00 -.730E+00 -.241E+00   0.244E-03 -.209E-03 -.854E-04
   -.384E+02 0.424E+02 0.380E+02   0.382E+02 -.428E+02 -.379E+02   0.133E+00 0.335E+00 -.136E+00   0.504E-03 -.208E-03 -.209E-03
   -.123E+02 0.115E+01 0.117E+02   0.122E+02 -.582E+00 -.116E+02   0.495E-01 -.442E+00 -.369E-01   0.287E-03 0.417E-03 -.935E-03
   -.431E+02 0.398E+02 0.433E+02   0.427E+02 -.389E+02 -.431E+02   0.240E+00 -.735E+00 -.169E+00   0.244E-03 -.176E-03 -.632E-03
   -.277E+00 0.184E+02 0.187E+02   -.149E+00 -.188E+02 -.191E+02   0.317E+00 0.288E+00 0.277E+00   0.137E-03 0.107E-03 -.857E-03
   -.474E+01 0.305E+01 0.484E+01   0.475E+01 -.324E+01 -.484E+01   -.631E-02 0.144E+00 -.688E-04   0.373E-03 -.628E-04 -.592E-03
   -.259E+00 -.386E+01 0.190E+00   0.281E+00 0.409E+01 -.193E+00   -.322E-01 -.206E+00 0.112E-01   -.143E-03 -.359E-04 0.249E-04
   -.407E+02 0.398E+02 0.515E+01   0.415E+02 -.404E+02 -.511E+01   -.698E+00 0.522E+00 -.451E-01   0.222E-03 -.183E-03 0.119E-03
   -.275E+02 -.143E+02 0.273E+02   0.275E+02 0.155E+02 -.272E+02   0.517E-01 -.106E+01 -.496E-01   0.429E-03 -.124E-03 -.657E-03
   0.410E+02 0.394E+02 -.535E+01   -.418E+02 -.400E+02 0.530E+01   0.739E+00 0.513E+00 0.592E-01   -.110E-03 -.920E-04 0.221E-03
   0.573E-01 0.213E+01 0.233E+00   -.521E-01 -.234E+01 -.229E+00   -.134E-01 0.167E+00 -.538E-02   -.735E-04 0.239E-03 -.179E-05
   -.281E+02 -.276E+02 0.103E+02   0.280E+02 0.277E+02 -.111E+02   0.549E-01 -.113E+00 0.714E+00   0.153E-03 0.962E-04 0.248E-03
   0.402E+02 -.854E+01 0.398E+02   -.410E+02 0.876E+01 -.406E+02   0.678E+00 -.197E+00 0.683E+00   0.502E-04 0.616E-04 -.125E-03
   0.648E+01 0.693E+01 0.804E+01   -.697E+01 -.676E+01 -.804E+01   0.421E+00 -.163E+00 -.209E-02   -.199E-03 0.245E-04 -.164E-03
   -.684E+01 -.144E+01 0.687E+01   0.672E+01 0.178E+01 -.679E+01   0.102E+00 -.313E+00 -.631E-01   0.156E-03 -.491E-04 -.373E-03
   -.151E+00 -.586E+01 0.728E-01   0.189E+00 0.646E+01 -.704E-01   -.452E-01 -.551E+00 0.126E-02   0.133E-03 0.324E-03 -.384E-03
   -.794E+01 0.678E+01 -.634E+01   0.789E+01 -.658E+01 0.686E+01   0.437E-01 -.178E+00 -.451E+00   0.385E-03 0.561E-04 -.102E-03
   -.403E+02 -.863E+01 -.400E+02   0.411E+02 0.888E+01 0.408E+02   -.698E+00 -.215E+00 -.659E+00   0.190E-03 0.185E-03 0.400E-03
   -.265E+00 0.454E+01 0.216E+00   0.279E+00 -.580E+01 -.210E+00   -.134E-01 0.109E+01 -.778E-03   0.320E-04 -.308E-03 0.169E-03
   0.280E+02 -.278E+02 -.106E+02   -.280E+02 0.280E+02 0.115E+02   -.331E-01 -.120E+00 -.742E+00   -.415E-03 -.398E-05 -.250E-03
   -.519E+01 0.398E+02 0.404E+02   0.515E+01 -.404E+02 -.413E+02   0.434E-01 0.519E+00 0.702E+00   0.607E-05 -.423E-04 -.386E-04
   0.864E+01 0.778E+01 0.824E+01   -.866E+01 -.857E+01 -.824E+01   0.160E-01 0.675E+00 0.425E-03   -.216E-03 0.175E-04 -.404E-03
   -.152E+01 -.803E+01 0.751E+01   0.197E+01 0.815E+01 -.753E+01   -.398E+00 -.116E+00 0.252E-01   -.237E-03 0.458E-03 -.405E-03
   -.346E+00 -.383E+01 0.350E+00   0.378E+00 0.404E+01 -.375E+00   -.253E-01 -.193E+00 0.123E-01   0.139E-03 0.786E-04 -.880E-04
   0.815E+01 0.690E+01 0.679E+01   -.813E+01 -.672E+01 -.733E+01   -.216E-01 -.169E+00 0.457E+00   -.100E-03 -.130E-03 0.486E-04
   0.580E+00 -.583E+00 0.136E+00   -.605E+00 0.651E+00 -.139E+00   0.355E-02 -.872E-01 0.320E-02   -.196E-04 0.556E-03 -.308E-03
   -.751E+01 -.831E+01 0.167E+01   0.749E+01 0.844E+01 -.212E+01   0.181E-01 -.121E+00 0.384E+00   0.292E-03 0.307E-03 -.596E-04
   0.269E+02 -.141E+02 -.274E+02   -.268E+02 0.153E+02 0.273E+02   -.870E-01 -.104E+01 0.520E-01   -.570E-03 -.104E-03 0.493E-03
   -.622E+01 0.669E+01 -.786E+01   0.676E+01 -.651E+01 0.781E+01   -.470E+00 -.175E+00 0.495E-01   -.342E-03 -.118E-03 0.557E-03
   -.838E+01 0.760E+01 -.832E+01   0.835E+01 -.837E+01 0.830E+01   0.294E-01 0.656E+00 0.196E-01   0.239E-03 -.293E-03 0.424E-03
   -.101E+02 -.276E+02 0.277E+02   0.109E+02 0.277E+02 -.276E+02   -.706E+00 -.102E+00 -.656E-01   -.262E-03 -.136E-03 -.374E-03
   0.264E+00 0.216E+01 -.323E-01   -.287E+00 -.237E+01 0.559E-01   0.113E-01 0.171E+00 -.171E-01   0.225E-03 0.560E-04 -.258E-03
   0.765E+01 -.790E+01 -.136E+01   -.765E+01 0.801E+01 0.183E+01   0.895E-02 -.958E-01 -.402E+00   -.391E-04 0.118E-03 -.470E-03
   0.507E+01 0.395E+02 -.408E+02   -.501E+01 -.401E+02 0.416E+02   -.633E-01 0.512E+00 -.722E+00   0.429E-04 -.425E-03 0.710E-03
   0.701E+01 -.943E+00 -.692E+01   -.695E+01 0.124E+01 0.684E+01   -.504E-01 -.283E+00 0.751E-01   0.674E-04 0.817E-05 0.166E-03
   0.141E+01 -.807E+01 -.762E+01   -.185E+01 0.819E+01 0.760E+01   0.376E+00 -.108E+00 0.165E-01   -.242E-03 0.373E-05 0.132E-03
   0.105E+02 -.273E+02 -.283E+02   -.113E+02 0.275E+02 0.282E+02   0.707E+00 -.103E+00 0.332E-01   0.183E-03 -.124E-03 0.122E-03
   0.120E+01 0.843E+00 -.159E+01   0.418E+00 -.262E+01 0.448E-02   -.140E+01 0.154E+01 0.139E+01   -.127E-03 -.723E-04 -.142E-03
   -.203E+01 -.196E+01 -.179E+02   0.188E+01 0.203E+01 0.180E+02   0.125E+00 -.736E-01 -.130E+00   -.836E-04 0.248E-04 0.139E-03
   0.487E-01 -.185E+02 0.473E+00   -.561E-01 0.188E+02 -.497E+00   -.124E-02 -.331E+00 0.139E-01   -.279E-04 0.878E-04 0.108E-03
   -.127E+02 -.168E+02 -.127E+02   0.121E+02 0.168E+02 0.121E+02   0.470E+00 0.484E-01 0.462E+00   0.255E-03 0.185E-03 0.379E-03
   0.203E+02 -.199E+02 -.795E+02   -.216E+02 0.210E+02 0.795E+02   0.111E+01 -.940E+00 -.234E-01   -.281E-03 0.182E-03 0.671E-03
   0.185E+02 0.138E+02 -.184E+02   -.186E+02 -.134E+02 0.185E+02   0.761E-01 -.352E+00 -.661E-01   -.273E-03 -.132E-03 0.685E-03
   -.109E+01 0.205E+01 0.418E+00   0.116E+01 -.226E+01 -.761E+00   -.659E-01 0.166E+00 0.310E+00   -.501E-04 -.160E-05 0.117E-03
   0.163E+00 -.727E+02 0.164E+00   -.171E+00 0.718E+02 -.174E+00   0.737E-02 0.779E+00 0.684E-02   -.723E-04 -.164E-04 -.722E-05
   0.802E+02 -.196E+02 -.201E+02   -.803E+02 0.207E+02 0.213E+02   0.640E-01 -.932E+00 -.106E+01   -.536E-03 -.165E-03 0.152E-03
   -.133E+00 0.170E+02 0.268E+00   0.133E+00 -.170E+02 -.283E+00   -.114E-01 -.508E-01 0.129E-01   -.116E-03 -.155E-03 0.319E-03
   0.128E+02 -.169E+02 0.125E+02   -.123E+02 0.168E+02 -.120E+02   -.457E+00 0.349E-01 -.463E+00   -.618E-03 0.453E-04 -.670E-03
   0.261E+01 -.195E+01 0.175E+02   -.252E+01 0.200E+01 -.176E+02   -.880E-01 -.642E-01 0.123E+00   -.296E-03 0.276E-03 -.644E-03
   -.624E-03 0.371E+01 -.257E-02   0.718E-02 -.438E+01 0.116E-01   -.144E-01 0.569E+00 -.786E-02   -.114E-03 0.471E-03 -.285E-03
   -.155E+02 0.169E+02 -.150E+02   0.148E+02 -.164E+02 0.143E+02   0.608E+00 -.476E+00 0.647E+00   0.109E-03 -.203E-03 0.199E-03
   0.240E+01 0.209E+01 -.185E+02   -.252E+01 -.210E+01 0.187E+02   0.103E+00 0.136E-01 -.147E+00   0.503E-04 -.316E-03 0.531E-03
   -.796E+02 -.198E+02 0.199E+02   0.796E+02 0.208E+02 -.211E+02   -.378E-01 -.928E+00 0.107E+01   0.263E-03 -.232E-03 0.128E-03
   0.136E+00 0.890E+02 -.144E+00   -.141E+00 -.902E+02 0.145E+00   -.170E-03 0.105E+01 -.607E-02   -.148E-03 -.542E-04 0.512E-03
   0.186E+02 0.244E+01 -.250E+01   -.188E+02 -.247E+01 0.264E+01   0.160E+00 0.197E-01 -.122E+00   -.130E-03 -.317E-03 0.347E-03
   -.160E+01 0.894E+00 0.140E+01   -.111E-01 -.267E+01 0.197E+00   0.141E+01 0.155E+01 -.140E+01   0.169E-03 0.208E-03 -.433E-03
   -.196E+02 -.199E+02 0.798E+02   0.208E+02 0.210E+02 -.798E+02   -.102E+01 -.939E+00 0.633E-01   0.106E-03 -.265E-03 -.315E-03
   0.150E+02 0.170E+02 0.151E+02   -.143E+02 -.165E+02 -.145E+02   -.648E+00 -.482E+00 -.595E+00   -.301E-03 0.105E-03 -.453E-04
   0.910E+00 0.223E+01 -.990E+00   -.933E+00 -.248E+01 0.137E+01   0.673E-02 0.194E+00 -.320E+00   0.422E-04 0.116E-03 -.413E-03
   -.112E+00 -.185E+02 0.145E+00   0.124E+00 0.188E+02 -.131E+00   -.131E-01 -.331E+00 -.132E-01   0.545E-04 0.535E-04 -.288E-03
   0.179E+02 -.235E+01 0.251E+01   -.181E+02 0.243E+01 -.237E+01   0.129E+00 -.944E-01 -.131E+00   -.112E-03 0.595E-04 -.229E-03
   0.294E+00 0.213E+01 0.182E+00   -.295E+00 -.207E+01 -.199E+00   -.119E-01 -.676E-01 0.177E-01   0.288E-03 0.644E-03 0.116E-03
   -.187E+02 0.238E+01 0.233E+01   0.189E+02 -.244E+01 -.245E+01   -.182E+00 0.381E-01 0.106E+00   0.363E-03 -.283E-03 -.229E-04
   -.195E+02 0.138E+02 0.190E+02   0.197E+02 -.134E+02 -.191E+02   -.140E+00 -.380E+00 0.115E+00   0.204E-03 -.261E-03 -.439E-03
   -.251E+01 0.243E+01 0.185E+02   0.265E+01 -.247E+01 -.187E+02   -.120E+00 0.269E-01 0.194E+00   0.439E-03 -.107E-03 -.338E-03
   -.177E+02 -.195E+01 -.233E+01   0.178E+02 0.201E+01 0.224E+01   -.114E+00 -.653E-01 0.743E-01   0.418E-03 0.175E-03 0.402E-04
   -.575E+00 0.170E+02 0.767E+00   0.603E+00 -.170E+02 -.797E+00   -.251E-01 -.604E-01 0.142E-01   0.204E-04 -.355E-03 0.136E-04
   -.114E+01 0.212E+01 0.126E+01   0.154E+01 -.233E+01 -.132E+01   -.351E+00 0.171E+00 0.475E-01   -.892E-05 0.232E-04 -.326E-03
   0.244E+00 0.204E+01 -.858E+00   -.588E+00 -.226E+01 0.901E+00   0.305E+00 0.162E+00 -.396E-01   0.162E-03 -.342E-04 -.105E-03
 -----------------------------------------------------------------------------------------------
   0.838E-01 -.390E+01 -.276E+00   -.352E-12 -.171E-12 -.599E-12   -.216E+00 0.119E+01 0.351E+00   -.696E-03 -.242E-03 -.150E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37417      0.01194     -0.03027        -0.007888      0.005321      0.004528
      8.07765      2.71764     -0.03152        -0.002196     -0.004398      0.014194
      8.07671      0.01195      2.67389         0.000760      0.010240     -0.012403
      0.01289      0.02533     10.72668         0.011177      0.007160      0.003475
      2.69071      2.71584     -0.00100        -0.003564     -0.000212      0.007473
      5.38022      5.40631     -0.00576         0.000750      0.001558      0.006236
      8.05754      8.06948     10.72225        -0.000366     -0.010270     -0.004609
      2.68541      0.05186      2.66761        -0.005747      0.013164     -0.005370
      5.47893      2.63956      2.56804        -0.002505      0.001466     -0.009179
      8.05440      5.40652      2.66825         0.000418     -0.003001     -0.015782
      5.37991      0.05322      5.36161        -0.002962      0.005972     -0.004875
      8.04911      2.71831      5.35556         0.003413     -0.010274     -0.003117
      8.05205      0.02681      8.03242         0.002937     -0.000576      0.007232
      0.00379      5.39346     -0.01183        -0.000055     -0.007343     -0.007272
      2.69821      8.08517     -0.01264        -0.001152      0.003212     -0.002644
      0.01650      2.71757      2.67277         0.006463     -0.008662     -0.002387
      2.63366      5.48321      2.61737         0.002579     -0.007088      0.004858
      5.37817      8.09230      2.67002        -0.002326     -0.002152     -0.004388
     -0.01202      0.01245      5.35476         0.008627      0.001606      0.003261
      2.58753      2.63965      5.46064        -0.007407      0.001600     -0.002968
      5.43066      5.48264      5.41476        -0.006095      0.007101     -0.009916
      8.06103      8.08615      5.34952         0.001931     -0.004335     -0.000699
      2.69214      0.01182      8.05894        -0.006641     -0.000133      0.006839
      5.37453      2.71804      8.03063        -0.004814     -0.008630      0.006317
      8.06043      5.39400      8.04328         0.007522      0.006650      0.011942
      0.00357      8.08525      2.68177        -0.000732      0.004251      0.002896
      0.01049      5.40644      5.36417         0.002539      0.003160      0.006326
      2.68638      8.09254      5.36178        -0.003920      0.002554      0.004869
     -0.01237      2.71710      8.05902         0.009728      0.000281      0.008557
      2.68373      5.40564      8.03966        -0.008876      0.007123     -0.000046
      5.36646      8.08643      8.04433        -0.011826     -0.009091      0.006993
      0.00728      8.06906      8.04075         0.001073     -0.003399      0.004085
      9.39942      4.04600      4.01489        -0.006603      0.014702      0.010190
      1.28342      6.80078      4.05714         0.006140     -0.002032     -0.000095
      1.30803      4.03676      6.74109        -0.002129      0.006517     -0.007254
      6.78305      6.79851      3.97644         0.004309      0.008095      0.007424
      9.39744      9.41520      4.01507        -0.002394      0.002278     -0.000973
      1.32919      1.34151      4.04190         0.004997     -0.000158      0.000370
      6.76479      4.03156      6.74399        -0.003063     -0.000825      0.007583
      9.41335      6.73229      6.69789        -0.003727     -0.007054     -0.012280
      1.34567      9.40726      6.70225        -0.004382      0.000367      0.000619
      9.39775      4.04986      9.37968        -0.005341     -0.012925      0.005306
      1.35167      6.73001      9.36512        -0.001981      0.000695      0.006630
      1.30210      4.02992      1.28440         0.001563      0.004018      0.006696
      4.02996      9.53330      4.01721         0.008049      0.006429      0.003788
      6.73704      1.33916      3.98447         0.000909      0.012460      0.006924
      3.99012      6.79994      6.76645         0.005500     -0.001988     -0.005240
      6.70864      9.45979      6.69028        -0.012626     -0.008742     -0.009239
      9.37211      1.37189      6.69436         0.001743     -0.008848      0.003022
      4.03114      4.04542      9.38553         0.010067      0.008861     -0.009587
      6.71346      6.73080      9.40137        -0.011330     -0.006901     -0.015062
      9.39878      9.41817      9.37984        -0.014190     -0.012196      0.003924
      1.35286      1.36826      9.40700        -0.004154      0.002398     -0.005483
      6.75824      4.03857      1.28687        -0.002582     -0.000219      0.009361
      9.37953      6.72958      1.33670         0.003183     -0.001660     -0.002290
      1.35680      9.45860      1.34019         0.007014     -0.012683      0.002473
      4.00622      1.34050      6.71744         0.007941      0.006864     -0.006095
      4.03256      9.41517      9.38118        -0.002437      0.004784      0.004371
      6.71302      1.37089      9.35269         0.000312      0.005365     -0.000756
      4.07090      6.79855      1.26672         0.007581      0.005018     -0.003885
      6.71920      9.41001      1.32831        -0.002446     -0.006763     -0.000207
      9.42336      1.37062      1.33485        -0.000409      0.005043     -0.003166
      4.06083      1.33958      1.30891        -0.002890      0.003212      0.005013
      6.74839      1.34771      1.29592         0.011084      0.000003      0.004941
      9.39854      4.04906      1.33573         0.005289     -0.001640      0.004409
      9.39860      1.36577      4.01632        -0.001249      0.002475     -0.006404
      1.37254      1.38573      1.35601        -0.000032     -0.003868     -0.005924
      4.08654      4.01660      1.45023         0.010035      0.012993     -0.007622
      6.71370      6.72090      1.33478        -0.002292     -0.006738     -0.004552
      9.40107      9.41546      1.32952        -0.000716     -0.000132      0.005860
      4.03366      1.66467      4.01470         0.004688     -0.005194      0.001041
      6.60353      4.01796      3.95943        -0.003205      0.007948      0.000526
      9.39792      6.72186      4.01843        -0.002253      0.001623      0.000619
      6.69209      1.38844      6.67190        -0.004833     -0.008538     -0.000987
      9.39935      4.05095      6.69331        -0.009031     -0.005001     -0.001981
      9.39887      1.36552      9.38047        -0.002942     -0.004512      0.000867
      1.30454      6.79300      1.29200         0.011711      0.002916      0.003645
      4.03098      9.43642      1.33460         0.002697      0.006737     -0.002446
      1.46406      4.01809      4.07000        -0.001208      0.004565      0.005440
      4.03344      6.78760      4.01650         0.000762     -0.002267     -0.001058
      6.71235      9.43754      4.01699        -0.003372     -0.001868      0.005820
      1.31653      1.34634      6.73071         0.003230      0.009663     -0.007547
      3.97893      4.01785      6.58886         0.005987      0.004028      0.003262
      6.75440      6.79443      6.74200         0.001502     -0.002798     -0.002617
      9.39616      9.41717      6.69793        -0.007224     -0.001218      0.002715
      4.03242      1.36582      9.37931         0.004939     -0.000231      0.000275
      6.71040      4.04972      9.37970        -0.010835     -0.003994     -0.009057
      9.39880      6.73352      9.38328        -0.007760     -0.009094      0.004152
      1.35074      9.43839      4.01226         0.000613     -0.000661     -0.001644
      1.34531      6.71911      6.70154         0.003756     -0.014812     -0.002767
      4.03573      9.43795      6.69570         0.010851      0.001710     -0.002418
      1.35208      4.04798      9.38232         0.000563      0.003575      0.001508
      4.03069      6.72217      9.38451         0.008965     -0.001269     -0.013558
      6.71660      9.41578      9.37795        -0.001266      0.003278     -0.001386
      1.34753      9.41518      9.38426         0.004074     -0.004644      0.000381
 -----------------------------------------------------------------------------------
    total drift:                               -0.099321     -0.673833      0.152317


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26248149 eV

  energy  without entropy=    -1021.26248149  energy(sigma->0) =    -1021.26248149

 d Force = 0.6741489E-03[ 0.137E-03, 0.121E-02]  d Energy = 0.6693735E-03 0.478E-05
 d Force =-0.6222154E+00[-0.631E+00,-0.613E+00]  d Ewald  =-0.6222131E+00-0.223E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9737: real time      3.9755


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000669  1 .order   -0.000674   -0.001211   -0.000137
  (g-gl).g = 0.966E-03      g.g   = 0.998E-03  gl.gl    = 0.190E-02
 g(Force)  = 0.998E-03   g(Stress)= 0.000E+00 ortho     = 0.923E-04
 gamma     =   0.50908
 trial     =   1.15953
 opt step  =   1.31220  (harmonic =   1.30759) maximal distance =0.00191030
 next E    = -1021.262491   (d E  =  -0.00068)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0271: real time      0.0601
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64488.56 KBytes
  max/ min on nodes  :       4795.94       3671.69

    ORTHCH:  cpu time      0.2129: real time      0.2129
     LOOP+:  cpu time    377.0110: real time    377.4315


--------------------------------------- Ionic step       53  -------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2687: real time      0.2687
    SETDIJ:  cpu time      3.7020: real time      3.7038
     EDDAV:  cpu time     25.7767: real time     25.7939
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.8271: real time     29.8462

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1815585E-03  (-0.1124627E-02)
 number of electron     762.0000074 magnetization      -0.0000000
 augmentation part      -16.2524217 magnetization      -0.0000537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.19918277
  -Hartree energ DENC   =    -10757.84418558
  -exchange      EXHF   =      2069.64491770
  -V(xc)+E(xc)   XCENC  =      1528.31034243
  PAW double counting   =     61011.99882454   -60404.11605859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16991498
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26229925 eV

  energy without entropy =    -1021.26229925  energy(sigma->0) =    -1021.26229925
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2854: real time      0.2960
    SETDIJ:  cpu time      3.7133: real time      3.7153
     EDDAV:  cpu time     27.3245: real time     27.3440
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0769: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.4025: real time     31.4345

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1799626E-03  (-0.8202768E-04)
 number of electron     762.0000074 magnetization      -0.0000000
 augmentation part      -16.2523104 magnetization      -0.0000197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.19918277
  -Hartree energ DENC   =    -10757.84316732
  -exchange      EXHF   =      2069.64509325
  -V(xc)+E(xc)   XCENC  =      1528.31041171
  PAW double counting   =     61012.03998689   -60404.15730992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.17126905
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26247922 eV

  energy without entropy =    -1021.26247922  energy(sigma->0) =    -1021.26247922
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2811: real time      0.2958
    SETDIJ:  cpu time      3.7055: real time      3.7067
     EDDAV:  cpu time     27.7428: real time     27.7620
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0780: real time      0.0780
    MIXING:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8096: real time     31.8445

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.1480144E-04  (-0.8793307E-05)
 number of electron     762.0000074 magnetization      -0.0000000
 augmentation part      -16.2523254 magnetization       0.0000205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.19918277
  -Hartree energ DENC   =    -10757.84599387
  -exchange      EXHF   =      2069.64501689
  -V(xc)+E(xc)   XCENC  =      1528.31042519
  PAW double counting   =     61012.06271625   -60404.18030329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16813042
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26249402 eV

  energy without entropy =    -1021.26249402  energy(sigma->0) =    -1021.26249402
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2816: real time      0.2963
    SETDIJ:  cpu time      3.7038: real time      3.7050
     EDDAV:  cpu time     27.6176: real time     27.6368
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.6827: real time     31.7179

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.5791867E-06  (-0.2221689E-05)
 number of electron     762.0000074 magnetization      -0.0000000
 augmentation part      -16.2523220 magnetization       0.0000517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.19918277
  -Hartree energ DENC   =    -10757.84903722
  -exchange      EXHF   =      2069.64553647
  -V(xc)+E(xc)   XCENC  =      1528.31055759
  PAW double counting   =     61012.07636279   -60404.19410071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16558874
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26249460 eV

  energy without entropy =    -1021.26249460  energy(sigma->0) =    -1021.26249460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2785: real time      0.2960
    SETDIJ:  cpu time      3.6970: real time      3.6990
     EDDAV:  cpu time     25.7187: real time     25.7380
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.6953: real time     29.7341

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5085067E-06  (-0.6272157E-06)
 number of electron     762.0000074 magnetization      -0.0000000
 augmentation part      -16.2523220 magnetization       0.0000517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.19918277
  -Hartree energ DENC   =    -10757.85029917
  -exchange      EXHF   =      2069.64553056
  -V(xc)+E(xc)   XCENC  =      1528.31059739
  PAW double counting   =     61012.08566785   -60404.20352121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16424575
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26249511 eV

  energy without entropy =    -1021.26249511  energy(sigma->0) =    -1021.26249511
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6706       2 -73.6568       3 -73.6737       4 -73.6762       5 -73.7343
       6 -73.6451       7 -73.6633       8 -73.7054       9 -73.5241      10 -73.6466
      11 -73.7060      12 -73.7394      13 -73.6854      14 -73.6087      15 -73.5924
      16 -73.7364      17 -69.8305      18 -73.6506      19 -73.6724      20 -73.5291
      21 -69.8347      22 -73.5969      23 -73.6750      24 -73.7422      25 -73.6172
      26 -73.5955      27 -73.6470      28 -73.6502      29 -73.6602      30 -73.6493
      31 -73.5992      32 -73.6562      33 -61.2918      34 -61.1411      35 -61.3068
      36 -61.1405      37 -61.3776      38 -61.3221      39 -61.1781      40 -61.2241
      41 -61.2668      42 -61.3742      43 -61.2220      44 -61.1688      45 -61.2963
      46 -61.3260      47 -61.1399      48 -61.2209      49 -61.2564      50 -61.2896
      51 -61.2244      52 -61.2172      53 -61.2499      54 -61.3033      55 -61.2250
      56 -61.2139      57 -61.3266      58 -61.3758      59 -61.2551      60 -61.1372
      61 -61.2687      62 -61.2482      63 -61.3217      64 -61.4781      65 -61.2110
      66 -61.2511      67 -61.3266      68 -61.1460      69 -61.2349      70 -61.2991
      71 -61.2546      72 -61.1536      73 -61.1774      74 -61.3319      75 -61.2158
      76 -61.3241      77 -61.2864      78 -61.2088      79 -61.1476      80 -61.0244
      81 -61.2139      82 -61.4820      83 -61.1545      84 -61.2917      85 -61.2976
      86 -61.2488      87 -61.2152      88 -61.2788      89 -61.2108      90 -61.2343
      91 -61.2128      92 -61.2116      93 -61.1757      94 -61.2996      95 -61.2928



 E-fermi :   7.9405     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.9404809655

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5292      1.00000
      2     -30.3878      1.00000
      3     -30.3867      1.00000
      4     -30.3789      1.00000
      5     -30.3743      1.00000
      6     -30.3720      1.00000
      7     -30.3414      1.00000
      8     -30.3189      1.00000
      9     -30.3128      1.00000
     10     -30.3103      1.00000
     11     -30.3101      1.00000
     12     -30.3009      1.00000
     13     -30.2987      1.00000
     14     -30.2843      1.00000
     15     -30.2814      1.00000
     16     -30.2771      1.00000
     17     -30.2709      1.00000
     18     -30.2637      1.00000
     19     -30.2603      1.00000
     20     -30.2571      1.00000
     21     -30.2517      1.00000
     22     -30.2249      1.00000
     23     -30.2186      1.00000
     24     -30.2119      1.00000
     25     -30.2066      1.00000
     26     -30.1919      1.00000
     27     -30.1885      1.00000
     28     -30.1856      1.00000
     29     -30.1766      1.00000
     30     -30.1648      1.00000
     31     -28.3584      1.00000
     32     -27.9244      1.00000
     33     -16.1034      1.00000
     34     -16.0434      1.00000
     35     -16.0387      1.00000
     36     -15.7727      1.00000
     37     -15.6934      1.00000
     38     -15.6861      1.00000
     39     -15.6778      1.00000
     40     -15.4061      1.00000
     41     -15.3136      1.00000
     42     -15.2970      1.00000
     43     -15.2806      1.00000
     44     -15.2709      1.00000
     45     -15.2543      1.00000
     46     -15.2502      1.00000
     47     -15.2403      1.00000
     48     -15.2118      1.00000
     49     -15.1798      1.00000
     50     -15.1779      1.00000
     51     -15.1670      1.00000
     52     -15.1635      1.00000
     53     -15.1598      1.00000
     54     -15.1467      1.00000
     55     -15.1404      1.00000
     56     -15.1392      1.00000
     57     -15.1378      1.00000
     58     -15.1350      1.00000
     59     -15.1151      1.00000
     60     -15.1058      1.00000
     61     -15.1012      1.00000
     62     -15.0949      1.00000
     63     -15.0746      1.00000
     64     -15.0168      1.00000
     65     -15.0060      1.00000
     66     -14.9262      1.00000
     67     -14.8954      1.00000
     68     -14.8730      1.00000
     69     -14.5870      1.00000
     70     -14.4436      1.00000
     71     -14.4414      1.00000
     72     -14.4317      1.00000
     73     -14.3769      1.00000
     74     -14.3470      1.00000
     75     -14.3429      1.00000
     76     -14.3190      1.00000
     77     -14.2702      1.00000
     78     -14.2650      1.00000
     79     -14.2578      1.00000
     80     -14.2279      1.00000
     81     -13.8386      1.00000
     82     -13.2829      1.00000
     83     -13.1846      1.00000
     84     -13.1722      1.00000
     85     -13.1568      1.00000
     86     -13.1560      1.00000
     87     -13.1188      1.00000
     88     -13.1149      1.00000
     89     -12.9951      1.00000
     90     -12.7778      1.00000
     91     -12.7737      1.00000
     92     -12.7639      1.00000
     93     -12.7379      1.00000
     94     -12.7365      1.00000
     95     -12.3356      1.00000
     96     -12.0683      1.00000
     97     -12.0627      1.00000
     98     -12.0401      1.00000
     99     -12.0393      1.00000
    100     -12.0345      1.00000
    101     -12.0335      1.00000
    102     -12.0020      1.00000
    103     -11.9802      1.00000
    104     -11.9669      1.00000
    105     -11.9498      1.00000
    106     -11.8975      1.00000
    107     -11.8769      1.00000
    108     -11.7091      1.00000
    109     -11.7017      1.00000
    110     -11.6968      1.00000
    111     -11.6896      1.00000
    112     -11.6781      1.00000
    113     -11.6705      1.00000
    114     -11.6612      1.00000
    115     -11.6601      1.00000
    116     -11.6597      1.00000
    117     -11.6472      1.00000
    118     -11.6379      1.00000
    119     -11.6222      1.00000
    120     -11.6220      1.00000
    121     -11.6135      1.00000
    122     -11.6127      1.00000
    123     -11.6064      1.00000
    124     -11.6045      1.00000
    125     -11.6005      1.00000
    126     -11.5944      1.00000
    127     -11.5931      1.00000
    128     -11.5908      1.00000
    129     -11.5900      1.00000
    130     -11.5882      1.00000
    131     -11.5800      1.00000
    132     -11.5648      1.00000
    133     -11.5612      1.00000
    134     -11.3979      1.00000
    135     -11.3833      1.00000
    136     -11.3477      1.00000
    137     -11.3262      1.00000
    138     -11.0432      1.00000
    139     -10.9968      1.00000
    140     -10.9310      1.00000
    141     -10.9280      1.00000
    142     -10.6885      1.00000
    143     -10.3781      1.00000
    144     -10.0796      1.00000
    145     -10.0702      1.00000
    146     -10.0533      1.00000
    147     -10.0287      1.00000
    148     -10.0142      1.00000
    149      -9.9840      1.00000
    150      -9.9595      1.00000
    151      -9.9365      1.00000
    152      -9.9323      1.00000
    153      -9.9117      1.00000
    154      -9.8476      1.00000
    155      -9.6519      1.00000
    156      -9.6086      1.00000
    157      -9.5728      1.00000
    158      -9.5675      1.00000
    159      -9.5583      1.00000
    160      -9.5203      1.00000
    161      -9.5074      1.00000
    162      -9.4989      1.00000
    163      -9.4926      1.00000
    164      -9.4412      1.00000
    165      -9.4313      1.00000
    166      -9.4299      1.00000
    167      -9.4193      1.00000
    168      -9.3706      1.00000
    169      -9.3646      1.00000
    170      -9.3535      1.00000
    171      -9.2941      1.00000
    172      -9.2894      1.00000
    173      -9.2733      1.00000
    174      -9.2503      1.00000
    175      -9.2408      1.00000
    176      -9.2289      1.00000
    177      -9.2127      1.00000
    178      -9.1652      1.00000
    179      -9.0258      1.00000
    180      -9.0189      1.00000
    181      -9.0108      1.00000
    182      -8.8724      1.00000
    183      -8.8708      1.00000
    184      -8.7870      1.00000
    185      -8.6082      1.00000
    186      -8.4302      1.00000
    187      -8.4118      1.00000
    188      -8.4106      1.00000
    189      -7.7808      1.00000
    190      -7.6769      1.00000
    191      -7.6681      1.00000
    192       0.2621      1.00000
    193       0.2634      1.00000
    194       0.2684      1.00000
    195       0.2694      1.00000
    196       0.2757      1.00000
    197       0.2858      1.00000
    198       1.1724      1.00000
    199       1.1919      1.00000
    200       1.1937      1.00000
    201       1.2010      1.00000
    202       1.2164      1.00000
    203       1.2512      1.00000
    204       1.2519      1.00000
    205       1.2542      1.00000
    206       1.2611      1.00000
    207       1.2615      1.00000
    208       1.2889      1.00000
    209       1.3250      1.00000
    210       1.3257      1.00000
    211       1.3335      1.00000
    212       1.3438      1.00000
    213       1.3444      1.00000
    214       1.3522      1.00000
    215       1.3591      1.00000
    216       1.3743      1.00000
    217       1.3760      1.00000
    218       1.3881      1.00000
    219       1.4056      1.00000
    220       1.4244      1.00000
    221       1.4594      1.00000
    222       1.4632      1.00000
    223       1.4682      1.00000
    224       1.5878      1.00000
    225       1.5949      1.00000
    226       1.6040      1.00000
    227       1.6302      1.00000
    228       1.6311      1.00000
    229       1.6362      1.00000
    230       1.6397      1.00000
    231       1.6467      1.00000
    232       1.6766      1.00000
    233       1.6772      1.00000
    234       1.6830      1.00000
    235       1.6852      1.00000
    236       1.6950      1.00000
    237       1.6962      1.00000
    238       1.7193      1.00000
    239       1.7216      1.00000
    240       1.7254      1.00000
    241       1.7276      1.00000
    242       1.7444      1.00000
    243       1.7468      1.00000
    244       1.7920      1.00000
    245       1.8182      1.00000
    246       1.8225      1.00000
    247       1.8605      1.00000
    248       1.8718      1.00000
    249       1.8995      1.00000
    250       1.9140      1.00000
    251       1.9810      1.00000
    252       1.9870      1.00000
    253       2.0104      1.00000
    254       2.0160      1.00000
    255       2.0292      1.00000
    256       2.0396      1.00000
    257       2.0967      1.00000
    258       2.1059      1.00000
    259       2.1298      1.00000
    260       2.1531      1.00000
    261       2.1869      1.00000
    262       2.1913      1.00000
    263       2.2415      1.00000
    264       2.2525      1.00000
    265       2.2558      1.00000
    266       2.4910      1.00000
    267       2.4990      1.00000
    268       2.5068      1.00000
    269       2.5121      1.00000
    270       2.5170      1.00000
    271       2.5202      1.00000
    272       2.5419      1.00000
    273       2.5507      1.00000
    274       2.5656      1.00000
    275       2.6674      1.00000
    276       2.6883      1.00000
    277       2.6975      1.00000
    278       2.8860      1.00000
    279       2.9620      1.00000
    280       2.9761      1.00000
    281       2.9777      1.00000
    282       3.0040      1.00000
    283       3.0210      1.00000
    284       3.0348      1.00000
    285       3.0470      1.00000
    286       3.0738      1.00000
    287       3.0857      1.00000
    288       3.1163      1.00000
    289       3.1341      1.00000
    290       3.1344      1.00000
    291       3.1640      1.00000
    292       3.1848      1.00000
    293       3.1942      1.00000
    294       3.2011      1.00000
    295       3.2183      1.00000
    296       3.2374      1.00000
    297       3.2408      1.00000
    298       3.2733      1.00000
    299       3.2789      1.00000
    300       3.2845      1.00000
    301       3.3010      1.00000
    302       3.3107      1.00000
    303       3.3113      1.00000
    304       3.3253      1.00000
    305       3.3285      1.00000
    306       3.3352      1.00000
    307       3.3397      1.00000
    308       3.3634      1.00000
    309       3.3657      1.00000
    310       3.3804      1.00000
    311       3.3832      1.00000
    312       3.3892      1.00000
    313       3.4463      1.00000
    314       3.4524      1.00000
    315       3.4620      1.00000
    316       3.4627      1.00000
    317       3.4713      1.00000
    318       3.5220      1.00000
    319       3.5242      1.00000
    320       3.5343      1.00000
    321       3.5547      1.00000
    322       3.5800      1.00000
    323       3.6036      1.00000
    324       3.6135      1.00000
    325       3.6251      1.00000
    326       3.6306      1.00000
    327       3.6714      1.00000
    328       3.7124      1.00000
    329       3.7267      1.00000
    330       3.7380      1.00000
    331       3.7553      1.00000
    332       3.7928      1.00000
    333       3.7948      1.00000
    334       3.7988      1.00000
    335       3.8429      1.00000
    336       3.8459      1.00000
    337       3.8501      1.00000
    338       3.8716      1.00000
    339       3.8772      1.00000
    340       3.8810      1.00000
    341       3.8838      1.00000
    342       3.9052      1.00000
    343       3.9069      1.00000
    344       3.9083      1.00000
    345       3.9102      1.00000
    346       3.9133      1.00000
    347       3.9372      1.00000
    348       3.9472      1.00000
    349       3.9480      1.00000
    350       3.9838      1.00000
    351       4.0012      1.00000
    352       4.0055      1.00000
    353       4.0153      1.00000
    354       4.0961      1.00000
    355       4.1055      1.00000
    356       4.1088      1.00000
    357       4.3185      1.00000
    358       4.3622      1.00000
    359       4.3947      1.00000
    360       4.4056      1.00000
    361       4.4059      1.00000
    362       4.4205      1.00000
    363       4.4422      1.00000
    364       4.4504      1.00000
    365       4.4640      1.00000
    366       4.4680      1.00000
    367       4.4696      1.00000
    368       4.4834      1.00000
    369       4.6436      1.00000
    370       4.6455      1.00000
    371       4.6532      1.00000
    372       4.7086      1.00000
    373       4.7265      1.00000
    374       4.7294      1.00000
    375       4.7298      1.00000
    376       4.7424      1.00000
    377       4.7627      1.00000
    378       4.7754      1.00000
    379       4.7807      1.00000
    380       4.7894      1.00000
    381       7.7007      1.00000
    382       8.4646      0.00000
    383       8.4672      0.00000
    384       8.4823      0.00000
    385       8.4944      0.00000
    386       8.5506      0.00000
    387       8.5644      0.00000
    388       8.5651      0.00000
    389       8.5712      0.00000
    390       8.5719      0.00000
    391       8.5888      0.00000
    392       8.6216      0.00000
    393       8.6299      0.00000
    394       8.6385      0.00000
    395       8.6426      0.00000
    396       8.6430      0.00000
    397       8.6484      0.00000
    398       8.6529      0.00000
    399       8.6535      0.00000
    400       8.6543      0.00000
    401       8.6562      0.00000
    402       8.6598      0.00000
    403       8.6749      0.00000
    404       8.6782      0.00000
    405       8.6809      0.00000
    406       8.6833      0.00000
    407       8.6964      0.00000
    408       8.7031      0.00000
    409       8.7128      0.00000
    410       8.7147      0.00000
    411       8.7385      0.00000
    412       8.7454      0.00000
    413       8.7559      0.00000
    414       8.7627      0.00000
    415       8.7692      0.00000
    416       8.7701      0.00000
    417       8.7712      0.00000
    418       8.7740      0.00000
    419       8.7765      0.00000
    420       8.7776      0.00000
    421       8.7814      0.00000
    422       8.7835      0.00000
    423       8.7850      0.00000
    424       8.7860      0.00000
    425       8.7888      0.00000
    426       8.7899      0.00000
    427       8.7913      0.00000
    428       8.7922      0.00000
    429       8.7942      0.00000
    430       8.8026      0.00000
    431       8.8091      0.00000
    432       8.8140      0.00000
    433       8.8204      0.00000
    434       8.8219      0.00000
    435       8.8248      0.00000
    436       8.8316      0.00000
    437       8.8397      0.00000
    438       8.8450      0.00000
    439       8.8554      0.00000
    440       8.8560      0.00000
    441       8.8657      0.00000
    442       8.8665      0.00000
    443       8.8729      0.00000
    444       8.8794      0.00000
    445       8.8802      0.00000
    446       8.8865      0.00000
    447       8.8868      0.00000
    448       8.8874      0.00000
    449       8.8958      0.00000
    450       8.9028      0.00000
    451       8.9037      0.00000
    452       8.9288      0.00000
    453       8.9365      0.00000
    454       8.9510      0.00000
    455       8.9513      0.00000
    456       8.9623      0.00000
    457       8.9634      0.00000
    458       8.9658      0.00000
    459       8.9720      0.00000
    460       8.9749      0.00000
    461       8.9772      0.00000
    462       8.9791      0.00000
    463       8.9825      0.00000
    464       8.9845      0.00000
 Fermi energy:         7.9404809655

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5291      1.00000
      2     -30.3878      1.00000
      3     -30.3867      1.00000
      4     -30.3789      1.00000
      5     -30.3743      1.00000
      6     -30.3719      1.00000
      7     -30.3413      1.00000
      8     -30.3188      1.00000
      9     -30.3128      1.00000
     10     -30.3104      1.00000
     11     -30.3100      1.00000
     12     -30.3010      1.00000
     13     -30.2986      1.00000
     14     -30.2843      1.00000
     15     -30.2814      1.00000
     16     -30.2771      1.00000
     17     -30.2701      1.00000
     18     -30.2627      1.00000
     19     -30.2617      1.00000
     20     -30.2572      1.00000
     21     -30.2521      1.00000
     22     -30.2250      1.00000
     23     -30.2186      1.00000
     24     -30.2119      1.00000
     25     -30.2067      1.00000
     26     -30.1909      1.00000
     27     -30.1884      1.00000
     28     -30.1854      1.00000
     29     -30.1777      1.00000
     30     -30.1652      1.00000
     31     -28.3529      1.00000
     32     -27.9295      1.00000
     33     -16.1034      1.00000
     34     -16.0434      1.00000
     35     -16.0387      1.00000
     36     -15.7727      1.00000
     37     -15.6934      1.00000
     38     -15.6860      1.00000
     39     -15.6778      1.00000
     40     -15.4061      1.00000
     41     -15.3135      1.00000
     42     -15.2970      1.00000
     43     -15.2806      1.00000
     44     -15.2708      1.00000
     45     -15.2542      1.00000
     46     -15.2504      1.00000
     47     -15.2403      1.00000
     48     -15.2118      1.00000
     49     -15.1797      1.00000
     50     -15.1779      1.00000
     51     -15.1669      1.00000
     52     -15.1635      1.00000
     53     -15.1598      1.00000
     54     -15.1467      1.00000
     55     -15.1405      1.00000
     56     -15.1391      1.00000
     57     -15.1377      1.00000
     58     -15.1350      1.00000
     59     -15.1151      1.00000
     60     -15.1058      1.00000
     61     -15.1014      1.00000
     62     -15.0949      1.00000
     63     -15.0745      1.00000
     64     -15.0168      1.00000
     65     -15.0059      1.00000
     66     -14.9256      1.00000
     67     -14.8960      1.00000
     68     -14.8731      1.00000
     69     -14.5869      1.00000
     70     -14.4436      1.00000
     71     -14.4414      1.00000
     72     -14.4317      1.00000
     73     -14.3769      1.00000
     74     -14.3470      1.00000
     75     -14.3429      1.00000
     76     -14.3191      1.00000
     77     -14.2687      1.00000
     78     -14.2646      1.00000
     79     -14.2594      1.00000
     80     -14.2285      1.00000
     81     -13.8386      1.00000
     82     -13.2829      1.00000
     83     -13.1846      1.00000
     84     -13.1722      1.00000
     85     -13.1566      1.00000
     86     -13.1562      1.00000
     87     -13.1188      1.00000
     88     -13.1148      1.00000
     89     -12.9952      1.00000
     90     -12.7778      1.00000
     91     -12.7732      1.00000
     92     -12.7643      1.00000
     93     -12.7379      1.00000
     94     -12.7365      1.00000
     95     -12.3355      1.00000
     96     -12.0683      1.00000
     97     -12.0627      1.00000
     98     -12.0397      1.00000
     99     -12.0384      1.00000
    100     -12.0353      1.00000
    101     -12.0340      1.00000
    102     -12.0020      1.00000
    103     -11.9802      1.00000
    104     -11.9668      1.00000
    105     -11.9498      1.00000
    106     -11.8976      1.00000
    107     -11.8768      1.00000
    108     -11.7092      1.00000
    109     -11.7017      1.00000
    110     -11.6968      1.00000
    111     -11.6896      1.00000
    112     -11.6781      1.00000
    113     -11.6705      1.00000
    114     -11.6614      1.00000
    115     -11.6602      1.00000
    116     -11.6596      1.00000
    117     -11.6472      1.00000
    118     -11.6379      1.00000
    119     -11.6222      1.00000
    120     -11.6220      1.00000
    121     -11.6135      1.00000
    122     -11.6127      1.00000
    123     -11.6061      1.00000
    124     -11.6042      1.00000
    125     -11.6007      1.00000
    126     -11.5942      1.00000
    127     -11.5928      1.00000
    128     -11.5913      1.00000
    129     -11.5904      1.00000
    130     -11.5881      1.00000
    131     -11.5803      1.00000
    132     -11.5649      1.00000
    133     -11.5612      1.00000
    134     -11.3980      1.00000
    135     -11.3834      1.00000
    136     -11.3479      1.00000
    137     -11.3257      1.00000
    138     -11.0422      1.00000
    139     -10.9983      1.00000
    140     -10.9316      1.00000
    141     -10.9260      1.00000
    142     -10.6883      1.00000
    143     -10.3781      1.00000
    144     -10.0796      1.00000
    145     -10.0702      1.00000
    146     -10.0533      1.00000
    147     -10.0287      1.00000
    148     -10.0143      1.00000
    149      -9.9841      1.00000
    150      -9.9615      1.00000
    151      -9.9350      1.00000
    152      -9.9340      1.00000
    153      -9.9091      1.00000
    154      -9.8474      1.00000
    155      -9.6523      1.00000
    156      -9.6087      1.00000
    157      -9.5717      1.00000
    158      -9.5675      1.00000
    159      -9.5597      1.00000
    160      -9.5202      1.00000
    161      -9.5073      1.00000
    162      -9.4990      1.00000
    163      -9.4927      1.00000
    164      -9.4410      1.00000
    165      -9.4319      1.00000
    166      -9.4297      1.00000
    167      -9.4187      1.00000
    168      -9.3705      1.00000
    169      -9.3645      1.00000
    170      -9.3535      1.00000
    171      -9.2952      1.00000
    172      -9.2881      1.00000
    173      -9.2734      1.00000
    174      -9.2508      1.00000
    175      -9.2407      1.00000
    176      -9.2281      1.00000
    177      -9.2127      1.00000
    178      -9.1651      1.00000
    179      -9.0241      1.00000
    180      -9.0166      1.00000
    181      -9.0107      1.00000
    182      -8.8741      1.00000
    183      -8.8706      1.00000
    184      -8.7874      1.00000
    185      -8.6086      1.00000
    186      -8.4301      1.00000
    187      -8.4133      1.00000
    188      -8.4116      1.00000
    189      -7.7811      1.00000
    190      -7.6774      1.00000
    191      -7.6682      1.00000
    192       0.2621      1.00000
    193       0.2634      1.00000
    194       0.2684      1.00000
    195       0.2693      1.00000
    196       0.2757      1.00000
    197       0.2858      1.00000
    198       1.1724      1.00000
    199       1.1924      1.00000
    200       1.1933      1.00000
    201       1.2011      1.00000
    202       1.2163      1.00000
    203       1.2511      1.00000
    204       1.2520      1.00000
    205       1.2542      1.00000
    206       1.2612      1.00000
    207       1.2615      1.00000
    208       1.2889      1.00000
    209       1.3250      1.00000
    210       1.3257      1.00000
    211       1.3335      1.00000
    212       1.3437      1.00000
    213       1.3444      1.00000
    214       1.3523      1.00000
    215       1.3591      1.00000
    216       1.3743      1.00000
    217       1.3760      1.00000
    218       1.3881      1.00000
    219       1.4055      1.00000
    220       1.4245      1.00000
    221       1.4594      1.00000
    222       1.4633      1.00000
    223       1.4682      1.00000
    224       1.5878      1.00000
    225       1.5949      1.00000
    226       1.6040      1.00000
    227       1.6300      1.00000
    228       1.6312      1.00000
    229       1.6364      1.00000
    230       1.6396      1.00000
    231       1.6467      1.00000
    232       1.6767      1.00000
    233       1.6771      1.00000
    234       1.6831      1.00000
    235       1.6851      1.00000
    236       1.6950      1.00000
    237       1.6963      1.00000
    238       1.7192      1.00000
    239       1.7217      1.00000
    240       1.7253      1.00000
    241       1.7276      1.00000
    242       1.7445      1.00000
    243       1.7467      1.00000
    244       1.7920      1.00000
    245       1.8182      1.00000
    246       1.8225      1.00000
    247       1.8604      1.00000
    248       1.8718      1.00000
    249       1.8995      1.00000
    250       1.9140      1.00000
    251       1.9810      1.00000
    252       1.9870      1.00000
    253       2.0104      1.00000
    254       2.0160      1.00000
    255       2.0293      1.00000
    256       2.0396      1.00000
    257       2.0966      1.00000
    258       2.1060      1.00000
    259       2.1298      1.00000
    260       2.1531      1.00000
    261       2.1869      1.00000
    262       2.1913      1.00000
    263       2.2415      1.00000
    264       2.2525      1.00000
    265       2.2558      1.00000
    266       2.4910      1.00000
    267       2.4991      1.00000
    268       2.5068      1.00000
    269       2.5120      1.00000
    270       2.5170      1.00000
    271       2.5202      1.00000
    272       2.5418      1.00000
    273       2.5507      1.00000
    274       2.5657      1.00000
    275       2.6674      1.00000
    276       2.6882      1.00000
    277       2.6975      1.00000
    278       2.8860      1.00000
    279       2.9620      1.00000
    280       2.9761      1.00000
    281       2.9777      1.00000
    282       3.0040      1.00000
    283       3.0210      1.00000
    284       3.0348      1.00000
    285       3.0470      1.00000
    286       3.0738      1.00000
    287       3.0857      1.00000
    288       3.1161      1.00000
    289       3.1343      1.00000
    290       3.1346      1.00000
    291       3.1640      1.00000
    292       3.1848      1.00000
    293       3.1942      1.00000
    294       3.2011      1.00000
    295       3.2184      1.00000
    296       3.2385      1.00000
    297       3.2396      1.00000
    298       3.2733      1.00000
    299       3.2786      1.00000
    300       3.2846      1.00000
    301       3.3011      1.00000
    302       3.3108      1.00000
    303       3.3112      1.00000
    304       3.3255      1.00000
    305       3.3283      1.00000
    306       3.3352      1.00000
    307       3.3398      1.00000
    308       3.3633      1.00000
    309       3.3659      1.00000
    310       3.3802      1.00000
    311       3.3832      1.00000
    312       3.3892      1.00000
    313       3.4465      1.00000
    314       3.4525      1.00000
    315       3.4620      1.00000
    316       3.4626      1.00000
    317       3.4713      1.00000
    318       3.5220      1.00000
    319       3.5243      1.00000
    320       3.5344      1.00000
    321       3.5547      1.00000
    322       3.5799      1.00000
    323       3.6037      1.00000
    324       3.6135      1.00000
    325       3.6247      1.00000
    326       3.6306      1.00000
    327       3.6716      1.00000
    328       3.7124      1.00000
    329       3.7270      1.00000
    330       3.7377      1.00000
    331       3.7553      1.00000
    332       3.7925      1.00000
    333       3.7951      1.00000
    334       3.7988      1.00000
    335       3.8427      1.00000
    336       3.8466      1.00000
    337       3.8495      1.00000
    338       3.8714      1.00000
    339       3.8773      1.00000
    340       3.8810      1.00000
    341       3.8839      1.00000
    342       3.9046      1.00000
    343       3.9067      1.00000
    344       3.9082      1.00000
    345       3.9106      1.00000
    346       3.9134      1.00000
    347       3.9373      1.00000
    348       3.9473      1.00000
    349       3.9481      1.00000
    350       3.9839      1.00000
    351       4.0018      1.00000
    352       4.0048      1.00000
    353       4.0153      1.00000
    354       4.0961      1.00000
    355       4.1054      1.00000
    356       4.1089      1.00000
    357       4.3185      1.00000
    358       4.3623      1.00000
    359       4.3947      1.00000
    360       4.4053      1.00000
    361       4.4062      1.00000
    362       4.4206      1.00000
    363       4.4422      1.00000
    364       4.4501      1.00000
    365       4.4638      1.00000
    366       4.4682      1.00000
    367       4.4698      1.00000
    368       4.4834      1.00000
    369       4.6436      1.00000
    370       4.6453      1.00000
    371       4.6533      1.00000
    372       4.7085      1.00000
    373       4.7266      1.00000
    374       4.7294      1.00000
    375       4.7298      1.00000
    376       4.7424      1.00000
    377       4.7627      1.00000
    378       4.7762      1.00000
    379       4.7798      1.00000
    380       4.7893      1.00000
    381       7.7089      1.00000
    382       8.4647      0.00000
    383       8.4672      0.00000
    384       8.4823      0.00000
    385       8.4942      0.00000
    386       8.5507      0.00000
    387       8.5650      0.00000
    388       8.5655      0.00000
    389       8.5709      0.00000
    390       8.5717      0.00000
    391       8.5887      0.00000
    392       8.6216      0.00000
    393       8.6299      0.00000
    394       8.6386      0.00000
    395       8.6426      0.00000
    396       8.6430      0.00000
    397       8.6488      0.00000
    398       8.6528      0.00000
    399       8.6530      0.00000
    400       8.6547      0.00000
    401       8.6558      0.00000
    402       8.6595      0.00000
    403       8.6752      0.00000
    404       8.6775      0.00000
    405       8.6808      0.00000
    406       8.6834      0.00000
    407       8.6963      0.00000
    408       8.7033      0.00000
    409       8.7119      0.00000
    410       8.7155      0.00000
    411       8.7384      0.00000
    412       8.7453      0.00000
    413       8.7563      0.00000
    414       8.7628      0.00000
    415       8.7691      0.00000
    416       8.7703      0.00000
    417       8.7711      0.00000
    418       8.7739      0.00000
    419       8.7765      0.00000
    420       8.7775      0.00000
    421       8.7813      0.00000
    422       8.7836      0.00000
    423       8.7851      0.00000
    424       8.7860      0.00000
    425       8.7887      0.00000
    426       8.7898      0.00000
    427       8.7912      0.00000
    428       8.7922      0.00000
    429       8.7942      0.00000
    430       8.8024      0.00000
    431       8.8091      0.00000
    432       8.8140      0.00000
    433       8.8198      0.00000
    434       8.8226      0.00000
    435       8.8248      0.00000
    436       8.8318      0.00000
    437       8.8399      0.00000
    438       8.8448      0.00000
    439       8.8556      0.00000
    440       8.8563      0.00000
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    443       8.8729      0.00000
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    450       8.9027      0.00000
    451       8.9037      0.00000
    452       8.9289      0.00000
    453       8.9366      0.00000
    454       8.9510      0.00000
    455       8.9513      0.00000
    456       8.9623      0.00000
    457       8.9634      0.00000
    458       8.9658      0.00000
    459       8.9720      0.00000
    460       8.9750      0.00000
    461       8.9769      0.00000
    462       8.9793      0.00000
    463       8.9829      0.00000
    464       8.9871      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.758 -16.334   0.003   0.001   0.010  -0.002  -0.001  -0.007
-16.334   8.078  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.003  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.001  -0.001   0.001  10.596  -0.002  -0.001  -5.315   0.002
  0.010  -0.005  -0.002  -0.002  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.000
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001  -0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.758 -16.334   0.003   0.001   0.010  -0.002  -0.001  -0.007
-16.334   8.078  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.003  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.001  -0.001   0.001  10.596  -0.002  -0.001  -5.315   0.002
  0.010  -0.005  -0.002  -0.002  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.001  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.001  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.000
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.002   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.002   0.001   0.010  -0.001  -0.000  -0.003  -0.012   0.013   0.001  -0.011   0.001  -0.002   0.004   0.000
  0.000   0.002   2.060   0.001  -0.000  -0.082  -0.000   0.000   0.005   0.003   0.001   0.001   0.001  -0.000   0.000   0.000
  0.000   0.001   0.001   2.060  -0.000  -0.000  -0.083   0.000   0.001   0.003  -0.002   0.006  -0.001   0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.083   0.000   0.000   0.018  -0.000  -0.000  -0.001   0.001  -0.003   0.000  -0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.012   0.005   0.001   0.002  -0.003  -0.000  -0.001   0.769  -0.009   0.001   0.015   0.003   0.151  -0.001   0.000
  0.000   0.013   0.003   0.003   0.000  -0.001  -0.001  -0.000  -0.009   0.767  -0.002  -0.011  -0.002  -0.001   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.001  -0.002   0.265  -0.005  -0.001   0.000  -0.000   0.047
  0.000  -0.011   0.001   0.006   0.000  -0.000  -0.003  -0.000   0.015  -0.011  -0.005   0.770   0.001   0.004  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.003  -0.002  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.151  -0.001   0.000   0.004   0.001   0.031  -0.000   0.000
  0.000   0.004   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.002   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.004  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.047   0.000  -0.000  -0.000
  0.000   0.030   0.253   0.007  -0.005  -0.162  -0.005   0.002   0.035   0.010  -0.003  -0.010   0.014   0.006   0.001  -0.000
 -0.000   0.013  -0.005  -0.007   0.011   0.005   0.007  -0.015   0.033   0.094   0.013   0.048  -0.019   0.006   0.019   0.003
 -0.002   0.021   0.190  -0.006   0.001  -0.125  -0.003   0.002   0.028  -0.017   0.016   0.014   0.002   0.005  -0.004   0.002
  0.002  -0.028  -0.005  -0.314   0.001   0.009   0.204  -0.001   0.001  -0.007   0.012  -0.042   0.006   0.000  -0.001   0.002
 -0.001   0.040   0.001  -0.015   0.189   0.002   0.007  -0.126   0.018   0.015   0.030  -0.018   0.003   0.004   0.003   0.005
  0.003  -0.006   0.006   0.007  -0.005   0.001  -0.001   0.000  -0.016   0.020   0.003   0.005   0.009  -0.003   0.004   0.000
 -0.000  -0.042   0.011   0.001  -0.240  -0.006  -0.002   0.161   0.004  -0.017   0.006  -0.015   0.021   0.001  -0.003   0.001
 -0.000  -0.034  -0.320  -0.008   0.007   0.185   0.006  -0.003  -0.040  -0.012   0.004   0.010  -0.016  -0.007  -0.002   0.001
  0.000  -0.014   0.009   0.011  -0.014  -0.006  -0.008   0.016  -0.036  -0.105  -0.014  -0.054   0.020  -0.007  -0.021  -0.003
  0.002  -0.024  -0.241   0.007   0.000   0.143   0.004  -0.002  -0.033   0.019  -0.018  -0.016  -0.003  -0.006   0.004  -0.003
 -0.002   0.032   0.007   0.397  -0.003  -0.009  -0.232   0.001  -0.001   0.009  -0.014   0.048  -0.007  -0.000   0.001  -0.002
  0.001  -0.045   0.001   0.019  -0.240  -0.002  -0.008   0.143  -0.020  -0.016  -0.033   0.020  -0.004  -0.004  -0.003  -0.006
 -0.004   0.006  -0.007  -0.008   0.005  -0.001   0.001  -0.000   0.017  -0.022  -0.003  -0.005  -0.010   0.004  -0.004  -0.000
 -0.000   0.048  -0.015  -0.003   0.306   0.007   0.003  -0.183  -0.004   0.019  -0.007   0.017  -0.023  -0.001   0.004  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.50     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.032   5.847   0.951   0.785   9.616
    3        2.032   5.847   0.949   0.784   9.612
    4        2.031   5.846   0.941   0.780   9.598
    5        2.030   5.844   0.929   0.774   9.577
    6        2.031   5.845   0.939   0.779   9.594
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.843   0.939   0.780   9.594
    9        2.042   5.840   1.025   0.813   9.719
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.939   0.780   9.594
   12        2.030   5.844   0.929   0.774   9.577
   13        2.031   5.846   0.941   0.779   9.597
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.948   0.786   9.613
   16        2.030   5.844   0.929   0.774   9.576
   17        2.073   5.814   0.737   1.178   9.801
   18        2.030   5.845   0.935   0.776   9.586
   19        2.032   5.847   0.949   0.784   9.612
   20        2.042   5.840   1.024   0.813   9.718
   21        2.073   5.814   0.736   1.178   9.801
   22        2.032   5.847   0.948   0.786   9.613
   23        2.032   5.847   0.949   0.783   9.611
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.847   0.946   0.785   9.609
   26        2.032   5.847   0.948   0.786   9.613
   27        2.031   5.845   0.938   0.779   9.594
   28        2.030   5.845   0.935   0.777   9.586
   29        2.032   5.847   0.951   0.785   9.615
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.847   0.947   0.786   9.612
   32        2.031   5.846   0.942   0.780   9.599
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.092
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.513   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.513   0.000   0.000   5.090
   45        1.576   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.086
   47        1.577   3.515   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.081
   50        1.576   3.502   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.086
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.080
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.497   0.000   0.000   5.071
   73        1.576   3.507   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.578   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.081
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.082
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.577   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.509   0.000   0.000   5.085
   91        1.577   3.505   0.000   0.000   5.082
   92        1.576   3.505   0.000   0.000   5.081
   93        1.576   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.886  25.841 628.125



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7       -0.000   0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9       -0.000   0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.884  -0.892
   18        0.000   0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20       -0.000   0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.018   0.885   0.893
   22       -0.000  -0.000   0.001   0.010   0.011
   23       -0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28        0.000   0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32       -0.000   0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000   0.000
   34        0.000   0.004   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45       -0.000   0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000  -0.000   0.000   0.000  -0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61       -0.000   0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66       -0.000  -0.000   0.000   0.000  -0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000   0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.004   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93        0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000  -0.000   0.000

    CHARGE:  cpu time      0.0752: real time      0.0752
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     55.1296: real time     55.1623
    FORNL :  cpu time      0.6421: real time      0.6427
    STRESS:  cpu time      1.9392: real time      1.9408
    FORCOR:  cpu time      0.2763: real time      0.2767
    FORHAR:  cpu time      0.0243: real time      0.0243
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.49943-18364.77700-18354.32361    -4.28685     3.29736   -12.63533
  Hartree  3586.35821  3584.73368  3586.76239    -1.90116     1.45973     3.16502
  E(xc)   -2770.20749 -2770.22839 -2770.20899    -0.00974     0.00691    -0.13617
  Local   -1465.41067 -1452.90814 -1466.00200     6.15657    -4.68227     7.51696
  n-local   724.58074   725.09977   724.65275     0.14120    -0.13105     1.55380
  augment  -572.50744  -572.90413  -572.49922     0.02159    -0.01964     1.57698
  Kinetic 15511.41936 15510.44409 15511.41368    -0.17382     0.07283    -1.48394
  Fock     -982.54903  -981.65321  -982.56097     0.07417    -0.07393    -1.78987
  -------------------------------------------------------------------------------------
  Total      37.35634    37.97876    37.40614     0.02196    -0.07007    -2.23254
  in kB      48.42957    49.23649    48.49413     0.02847    -0.09084    -2.89431
  external pressure =       48.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.234E+01 -.141E+02 -.125E+02   -.275E+01 0.139E+02 0.124E+02   0.313E+00 0.112E+00 0.576E-01   -.304E-03 0.338E-03 0.632E-03
   0.118E+02 0.995E+00 -.121E+02   -.117E+02 -.437E+00 0.120E+02   -.477E-01 -.439E+00 0.466E-01   -.572E-03 0.393E-03 0.171E-02
   0.123E+02 -.142E+02 -.172E+01   -.122E+02 0.141E+02 0.214E+01   -.507E-01 0.110E+00 -.332E+00   0.516E-03 0.846E-03 -.110E-02
   -.544E+01 -.765E+01 -.585E+01   0.547E+01 0.744E+01 0.586E+01   -.126E-01 0.165E+00 0.251E-02   0.148E-02 0.433E-03 0.199E-03
   -.374E+02 -.390E+02 -.460E+02   0.367E+02 0.389E+02 0.457E+02   0.547E+00 0.697E-01 0.259E+00   -.593E-03 0.726E-03 0.113E-02
   0.427E+02 0.399E+02 -.426E+02   -.423E+02 -.389E+02 0.424E+02   -.245E+00 -.734E+00 0.166E+00   -.281E-02 -.811E-03 0.207E-02
   0.515E+01 0.340E+01 -.490E+01   -.514E+01 -.359E+01 0.488E+01   -.846E-02 0.137E+00 0.119E-01   0.101E-02 0.314E-03 0.920E-03
   -.424E+02 -.473E+02 -.417E+02   0.416E+02 0.463E+02 0.409E+02   0.601E+00 0.737E+00 0.588E+00   -.274E-03 -.609E-03 0.230E-03
   0.117E+03 -.113E+03 -.118E+03   -.116E+03 0.112E+03 0.117E+03   -.105E+01 0.822E+00 0.108E+01   -.112E-02 -.570E-03 -.113E-02
   0.428E+02 0.402E+02 -.421E+02   -.426E+02 -.393E+02 0.418E+02   -.152E+00 -.746E+00 0.224E+00   -.215E-03 -.104E-02 0.507E-03
   0.418E+02 -.467E+02 0.420E+02   -.410E+02 0.458E+02 -.412E+02   -.582E+00 0.714E+00 -.592E+00   -.145E-02 0.879E-03 -.147E-02
   0.461E+02 -.389E+02 0.378E+02   -.457E+02 0.388E+02 -.371E+02   -.244E+00 0.622E-01 -.556E+00   -.640E-03 0.688E-03 -.177E-02
   0.562E+01 -.714E+01 0.501E+01   -.564E+01 0.693E+01 -.504E+01   0.103E-01 0.156E+00 0.265E-01   0.123E-02 0.146E-02 -.370E-03
   -.195E+02 0.268E+01 -.194E+02   0.198E+02 -.294E+01 0.197E+02   -.223E+00 0.188E+00 -.228E+00   0.148E-02 0.255E-03 0.176E-02
   0.772E+00 0.172E+02 -.192E+02   -.325E+00 -.176E+02 0.195E+02   -.344E+00 0.312E+00 -.251E+00   0.478E-04 -.119E-02 0.901E-03
   -.457E+02 -.388E+02 -.377E+02   0.454E+02 0.387E+02 0.370E+02   0.242E+00 0.623E-01 0.567E+00   0.124E-02 0.184E-03 -.117E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.116E+03   0.217E+00 -.299E+00 0.219E+00   -.412E-03 -.133E-02 0.175E-02
   0.388E+02 0.414E+02 -.388E+02   -.386E+02 -.419E+02 0.386E+02   -.152E+00 0.353E+00 0.157E+00   -.518E-03 -.534E-03 -.624E-04
   -.134E+02 -.142E+02 0.175E+01   0.133E+02 0.140E+02 -.218E+01   0.766E-01 0.114E+00 0.336E+00   0.112E-02 -.161E-03 -.135E-02
   -.118E+03 -.113E+03 0.118E+03   0.117E+03 0.112E+03 -.116E+03   0.109E+01 0.843E+00 -.106E+01   0.324E-03 -.267E-03 -.149E-02
   0.116E+03 0.116E+03 0.115E+03   -.116E+03 -.116E+03 -.116E+03   -.214E+00 -.324E+00 -.228E+00   -.260E-02 -.131E-02 -.624E-03
   0.196E+02 0.177E+02 -.761E+00   -.199E+02 -.181E+02 0.320E+00   0.246E+00 0.305E+00 0.338E+00   0.137E-02 0.889E-05 -.151E-02
   -.199E+01 -.140E+02 0.129E+02   0.240E+01 0.139E+02 -.128E+02   -.322E+00 0.109E+00 -.706E-01   0.108E-03 -.146E-03 -.181E-03
   0.379E+02 -.393E+02 0.456E+02   -.372E+02 0.392E+02 -.453E+02   -.554E+00 0.719E-01 -.239E+00   -.112E-02 0.430E-03 -.397E-04
   0.200E+02 0.202E+01 0.192E+02   -.202E+02 -.229E+01 -.195E+02   0.214E+00 0.204E+00 0.231E+00   0.696E-03 0.621E-03 0.156E-02
   -.187E+02 0.176E+02 0.331E+00   0.190E+02 -.180E+02 0.891E-01   -.281E+00 0.306E+00 -.320E+00   0.137E-02 -.782E-03 0.201E-03
   -.435E+02 0.398E+02 0.428E+02   0.433E+02 -.389E+02 -.425E+02   0.167E+00 -.729E+00 -.241E+00   0.168E-02 0.541E-04 -.776E-03
   -.384E+02 0.424E+02 0.381E+02   0.382E+02 -.429E+02 -.379E+02   0.134E+00 0.334E+00 -.136E+00   -.310E-03 -.109E-02 -.773E-04
   -.123E+02 0.114E+01 0.117E+02   0.122E+02 -.576E+00 -.116E+02   0.490E-01 -.441E+00 -.372E-01   0.970E-03 0.152E-02 -.629E-03
   -.431E+02 0.398E+02 0.433E+02   0.428E+02 -.389E+02 -.431E+02   0.240E+00 -.735E+00 -.170E+00   -.197E-03 -.538E-03 -.537E-03
   -.190E+00 0.184E+02 0.187E+02   -.238E+00 -.188E+02 -.191E+02   0.317E+00 0.289E+00 0.277E+00   -.144E-02 0.119E-03 0.828E-03
   -.478E+01 0.302E+01 0.479E+01   0.479E+01 -.322E+01 -.479E+01   -.625E-02 0.145E+00 0.172E-02   0.180E-02 0.656E-03 0.977E-03
   -.248E+00 -.386E+01 0.210E+00   0.268E+00 0.410E+01 -.214E+00   -.303E-01 -.208E+00 0.133E-01   -.530E-03 -.172E-03 -.108E-02
   -.407E+02 0.398E+02 0.514E+01   0.415E+02 -.404E+02 -.510E+01   -.698E+00 0.525E+00 -.439E-01   0.308E-03 -.111E-02 0.349E-03
   -.275E+02 -.143E+02 0.273E+02   0.275E+02 0.155E+02 -.272E+02   0.520E-01 -.106E+01 -.516E-01   0.988E-03 0.590E-03 -.120E-02
   0.410E+02 0.394E+02 -.532E+01   -.418E+02 -.400E+02 0.527E+01   0.738E+00 0.514E+00 0.607E-01   -.514E-03 -.109E-02 0.386E-03
   0.393E-01 0.213E+01 0.220E+00   -.338E-01 -.234E+01 -.216E+00   -.149E-01 0.167E+00 -.505E-02   0.739E-03 0.971E-03 -.353E-03
   -.281E+02 -.276E+02 0.103E+02   0.280E+02 0.277E+02 -.111E+02   0.533E-01 -.111E+00 0.712E+00   -.576E-03 -.555E-03 -.823E-03
   0.403E+02 -.851E+01 0.398E+02   -.410E+02 0.873E+01 -.406E+02   0.681E+00 -.195E+00 0.684E+00   -.114E-02 -.379E-03 -.102E-02
   0.646E+01 0.692E+01 0.806E+01   -.696E+01 -.675E+01 -.806E+01   0.421E+00 -.164E+00 -.380E-02   0.266E-03 0.803E-03 0.200E-03
   -.683E+01 -.141E+01 0.686E+01   0.671E+01 0.175E+01 -.678E+01   0.101E+00 -.312E+00 -.648E-01   -.128E-04 -.714E-03 -.249E-03
   -.169E+00 -.588E+01 0.913E-01   0.207E+00 0.648E+01 -.903E-01   -.463E-01 -.557E+00 0.274E-02   0.161E-02 0.232E-02 -.145E-02
   -.794E+01 0.676E+01 -.633E+01   0.789E+01 -.656E+01 0.686E+01   0.429E-01 -.180E+00 -.452E+00   0.951E-03 0.980E-03 -.669E-03
   -.403E+02 -.860E+01 -.400E+02   0.411E+02 0.885E+01 0.408E+02   -.697E+00 -.214E+00 -.659E+00   -.297E-03 -.594E-03 0.869E-03
   -.263E+00 0.454E+01 0.229E+00   0.277E+00 -.579E+01 -.223E+00   -.150E-01 0.109E+01 -.578E-03   -.284E-03 -.104E-02 -.243E-03
   0.280E+02 -.278E+02 -.106E+02   -.280E+02 0.280E+02 0.115E+02   -.336E-01 -.118E+00 -.740E+00   -.168E-02 0.956E-05 -.184E-02
   -.516E+01 0.398E+02 0.404E+02   0.512E+01 -.404E+02 -.413E+02   0.462E-01 0.519E+00 0.701E+00   -.838E-03 -.118E-02 0.490E-03
   0.865E+01 0.775E+01 0.825E+01   -.867E+01 -.854E+01 -.826E+01   0.140E-01 0.674E+00 0.796E-03   -.272E-03 0.133E-02 -.101E-02
   -.149E+01 -.803E+01 0.750E+01   0.194E+01 0.814E+01 -.751E+01   -.396E+00 -.115E+00 0.220E-01   -.165E-02 0.157E-02 -.573E-03
   -.344E+00 -.384E+01 0.354E+00   0.375E+00 0.405E+01 -.378E+00   -.248E-01 -.194E+00 0.928E-02   0.281E-03 0.401E-03 0.343E-05
   0.813E+01 0.689E+01 0.679E+01   -.811E+01 -.671E+01 -.734E+01   -.249E-01 -.169E+00 0.457E+00   0.816E-03 0.969E-04 0.110E-02
   0.552E+00 -.582E+00 0.146E+00   -.575E+00 0.649E+00 -.148E+00   0.246E-04 -.875E-01 0.358E-02   0.983E-03 0.223E-02 -.122E-02
   -.753E+01 -.831E+01 0.163E+01   0.750E+01 0.844E+01 -.208E+01   0.198E-01 -.120E+00 0.380E+00   0.894E-03 0.951E-03 0.143E-02
   0.269E+02 -.141E+02 -.274E+02   -.268E+02 0.153E+02 0.274E+02   -.857E-01 -.104E+01 0.523E-01   -.235E-02 -.144E-02 0.161E-02
   -.623E+01 0.669E+01 -.787E+01   0.677E+01 -.650E+01 0.781E+01   -.474E+00 -.174E+00 0.517E-01   -.132E-02 -.206E-03 0.151E-02
   -.840E+01 0.759E+01 -.836E+01   0.838E+01 -.836E+01 0.834E+01   0.288E-01 0.653E+00 0.205E-01   0.101E-02 -.417E-03 0.163E-02
   -.101E+02 -.276E+02 0.277E+02   0.109E+02 0.277E+02 -.276E+02   -.703E+00 -.103E+00 -.629E-01   -.700E-03 -.131E-02 -.525E-03
   0.252E+00 0.216E+01 -.269E-02   -.274E+00 -.238E+01 0.265E-01   0.112E-01 0.174E+00 -.197E-01   0.618E-03 -.112E-04 -.982E-03
   0.765E+01 -.791E+01 -.134E+01   -.765E+01 0.802E+01 0.181E+01   0.843E-02 -.952E-01 -.403E+00   0.180E-03 0.809E-03 -.224E-02
   0.504E+01 0.395E+02 -.408E+02   -.497E+01 -.401E+02 0.416E+02   -.639E-01 0.514E+00 -.720E+00   0.633E-03 -.187E-02 0.274E-02
   0.699E+01 -.948E+00 -.691E+01   -.693E+01 0.125E+01 0.683E+01   -.502E-01 -.286E+00 0.750E-01   0.893E-03 0.502E-04 -.406E-03
   0.141E+01 -.807E+01 -.764E+01   -.185E+01 0.820E+01 0.763E+01   0.374E+00 -.107E+00 0.163E-01   -.567E-03 0.261E-03 0.370E-03
   0.105E+02 -.274E+02 -.283E+02   -.113E+02 0.275E+02 0.283E+02   0.705E+00 -.108E+00 0.342E-01   0.462E-03 -.601E-03 -.827E-04
   0.121E+01 0.837E+00 -.159E+01   0.414E+00 -.261E+01 0.822E-03   -.140E+01 0.154E+01 0.139E+01   -.211E-03 -.162E-03 -.158E-02
   -.204E+01 -.195E+01 -.179E+02   0.189E+01 0.202E+01 0.180E+02   0.126E+00 -.728E-01 -.128E+00   -.488E-04 -.421E-03 -.285E-03
   0.326E-01 -.185E+02 0.485E+00   -.404E-01 0.188E+02 -.510E+00   -.137E-02 -.330E+00 0.163E-01   0.542E-03 0.308E-03 -.351E-03
   -.127E+02 -.168E+02 -.127E+02   0.121E+02 0.168E+02 0.121E+02   0.472E+00 0.488E-01 0.465E+00   0.570E-03 0.103E-02 0.103E-02
   0.203E+02 -.199E+02 -.795E+02   -.216E+02 0.210E+02 0.795E+02   0.111E+01 -.938E+00 -.221E-01   -.154E-02 0.505E-03 0.168E-02
   0.185E+02 0.138E+02 -.185E+02   -.186E+02 -.134E+02 0.185E+02   0.771E-01 -.351E+00 -.673E-01   -.123E-02 0.611E-04 0.300E-02
   -.106E+01 0.206E+01 0.419E+00   0.113E+01 -.227E+01 -.762E+00   -.654E-01 0.166E+00 0.311E+00   -.256E-03 -.246E-03 -.445E-03
   0.155E+00 -.727E+02 0.184E+00   -.164E+00 0.718E+02 -.193E+00   0.834E-02 0.777E+00 0.619E-02   -.323E-03 -.203E-02 -.133E-02
   0.801E+02 -.196E+02 -.201E+02   -.802E+02 0.207E+02 0.214E+02   0.616E-01 -.932E+00 -.106E+01   -.110E-02 -.249E-03 0.105E-02
   -.155E+00 0.170E+02 0.255E+00   0.156E+00 -.170E+02 -.268E+00   -.132E-01 -.525E-01 0.116E-01   0.580E-03 -.256E-03 0.113E-02
   0.128E+02 -.169E+02 0.126E+02   -.123E+02 0.168E+02 -.120E+02   -.456E+00 0.341E-01 -.461E+00   -.260E-02 0.717E-03 -.244E-02
   0.258E+01 -.195E+01 0.175E+02   -.249E+01 0.200E+01 -.176E+02   -.942E-01 -.633E-01 0.121E+00   -.712E-05 0.927E-03 -.226E-02
   0.102E-01 0.371E+01 0.220E-01   -.377E-02 -.438E+01 -.130E-01   -.165E-01 0.569E+00 -.920E-02   -.107E-03 0.225E-02 -.155E-02
   -.155E+02 0.169E+02 -.150E+02   0.148E+02 -.164E+02 0.143E+02   0.610E+00 -.476E+00 0.649E+00   -.943E-03 -.407E-03 0.183E-03
   0.241E+01 0.210E+01 -.186E+02   -.253E+01 -.212E+01 0.187E+02   0.104E+00 0.154E-01 -.145E+00   -.714E-04 -.169E-02 0.207E-02
   -.796E+02 -.198E+02 0.199E+02   0.796E+02 0.208E+02 -.212E+02   -.392E-01 -.928E+00 0.107E+01   -.880E-03 -.242E-03 -.856E-03
   0.173E+00 0.890E+02 -.183E+00   -.179E+00 -.902E+02 0.185E+00   0.318E-02 0.105E+01 -.782E-02   -.140E-02 -.401E-03 0.263E-02
   0.186E+02 0.246E+01 -.249E+01   -.188E+02 -.250E+01 0.263E+01   0.161E+00 0.194E-01 -.119E+00   -.389E-03 -.181E-02 0.120E-03
   -.159E+01 0.904E+00 0.141E+01   -.136E-01 -.268E+01 0.187E+00   0.141E+01 0.155E+01 -.139E+01   -.706E-03 -.221E-03 -.373E-03
   -.196E+02 -.200E+02 0.798E+02   0.208E+02 0.210E+02 -.798E+02   -.102E+01 -.941E+00 0.628E-01   0.169E-02 0.196E-03 0.155E-02
   0.151E+02 0.170E+02 0.151E+02   -.143E+02 -.165E+02 -.144E+02   -.650E+00 -.482E+00 -.598E+00   -.171E-02 -.210E-03 0.826E-03
   0.871E+00 0.222E+01 -.971E+00   -.893E+00 -.246E+01 0.135E+01   0.614E-02 0.191E+00 -.318E+00   0.189E-02 0.132E-02 -.123E-02
   -.117E+00 -.185E+02 0.160E+00   0.129E+00 0.188E+02 -.146E+00   -.133E-01 -.330E+00 -.134E-01   0.190E-04 -.500E-06 -.100E-02
   0.179E+02 -.232E+01 0.251E+01   -.181E+02 0.241E+01 -.237E+01   0.127E+00 -.937E-01 -.135E+00   0.276E-04 -.440E-03 -.315E-03
   0.285E+00 0.209E+01 0.163E+00   -.288E+00 -.204E+01 -.181E+00   -.119E-01 -.688E-01 0.157E-01   0.175E-02 0.399E-02 0.170E-02
   -.187E+02 0.240E+01 0.235E+01   0.190E+02 -.245E+01 -.248E+01   -.180E+00 0.371E-01 0.105E+00   0.102E-02 -.143E-02 -.947E-03
   -.196E+02 0.138E+02 0.190E+02   0.197E+02 -.134E+02 -.191E+02   -.142E+00 -.380E+00 0.117E+00   0.101E-02 -.118E-02 -.187E-02
   -.250E+01 0.244E+01 0.185E+02   0.264E+01 -.248E+01 -.187E+02   -.116E+00 0.272E-01 0.192E+00   0.623E-03 -.653E-03 -.192E-03
   -.177E+02 -.195E+01 -.233E+01   0.178E+02 0.201E+01 0.225E+01   -.115E+00 -.660E-01 0.749E-01   0.156E-02 0.529E-03 0.523E-03
   -.564E+00 0.170E+02 0.770E+00   0.591E+00 -.170E+02 -.797E+00   -.247E-01 -.622E-01 0.950E-02   -.208E-03 -.132E-02 0.612E-03
   -.111E+01 0.212E+01 0.123E+01   0.151E+01 -.234E+01 -.129E+01   -.348E+00 0.172E+00 0.443E-01   0.117E-03 -.185E-03 0.113E-03
   0.260E+00 0.205E+01 -.820E+00   -.604E+00 -.226E+01 0.862E+00   0.305E+00 0.164E+00 -.396E-01   -.359E-04 0.245E-03 -.996E-03
 -----------------------------------------------------------------------------------------------
   0.855E-01 -.390E+01 -.284E+00   -.743E-12 0.227E-12 0.330E-13   -.225E+00 0.119E+01 0.347E+00   -.159E-02 -.124E-02 -.969E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37415      0.01197     -0.03022        -0.009009      0.005522      0.005804
      8.07767      2.71757     -0.03156        -0.001999     -0.003640      0.017082
      8.07667      0.01191      2.67402         0.002181      0.011506     -0.014433
      0.01278      0.02526     10.72671         0.013517      0.007564      0.004322
      2.69075      2.71582     -0.00105        -0.004473     -0.000068      0.009339
      5.38037      5.40636     -0.00591        -0.001767      0.000599      0.007912
      8.05745      8.06942     10.72222         0.001750     -0.010804     -0.004353
      2.68544      0.05194      2.66766        -0.006923      0.014346     -0.007064
      5.47901      2.63966      2.56820        -0.003884      0.000922     -0.012326
      8.05444      5.40662      2.66820         0.002117     -0.004887     -0.017199
      5.37998      0.05319      5.36173        -0.004709      0.008124     -0.006903
      8.04919      2.71829      5.35569         0.004383     -0.011463     -0.005421
      8.05194      0.02664      8.03251         0.005368      0.000879      0.008679
      0.00376      5.39340     -0.01190         0.000378     -0.007139     -0.006577
      2.69815      8.08525     -0.01267        -0.001220      0.003008     -0.002916
      0.01649      2.71760      2.67285         0.007826     -0.009082     -0.004483
      2.63370      5.48328      2.61716         0.002425     -0.008214      0.005617
      5.37814      8.09234      2.67001        -0.003117     -0.001777     -0.006709
     -0.01205      0.01246      5.35483         0.009988      0.001062      0.002404
      2.58749      2.63972      5.46073        -0.006786      0.001853     -0.005124
      5.43077      5.48270      5.41468        -0.009117      0.006125     -0.010969
      8.06089      8.08614      5.34957         0.006205     -0.004110     -0.003092
      2.69216      0.01187      8.05890        -0.007959     -0.001416      0.008949
      5.37456      2.71805      8.03062        -0.006524     -0.009193      0.008329
      8.06032      5.39385      8.04305         0.010886      0.007957      0.017462
      0.00356      8.08531      2.68178         0.000218      0.003164      0.001957
      0.01046      5.40642      5.36419         0.004866      0.003808      0.005334
      2.68641      8.09260      5.36168        -0.005899      0.002033      0.005688
     -0.01241      2.71693      8.05907         0.011577      0.001739      0.009920
      2.68375      5.40570      8.03966        -0.010304      0.006660      0.000752
      5.36651      8.08642      8.04417        -0.015102     -0.009059      0.011254
      0.00719      8.06896      8.04066         0.002961     -0.003374      0.006470
      9.39948      4.04602      4.01497        -0.006798      0.013399      0.010420
      1.28343      6.80084      4.05710         0.006589     -0.001633      0.000870
      1.30794      4.03675      6.74120        -0.002349      0.007132     -0.007500
      6.78307      6.79861      3.97632         0.003863      0.008671      0.007819
      9.39741      9.41512      4.01512        -0.003032      0.002760      0.000231
      1.32925      1.34159      4.04196         0.003521      0.000780     -0.000719
      6.76479      4.03154      6.74399        -0.003598     -0.000978      0.006728
      9.41337      6.73219      6.69781        -0.004438     -0.007390     -0.013211
      1.34569      9.40728      6.70226        -0.005030      0.000294      0.000346
      9.39762      4.04964      9.37980        -0.005512     -0.014079      0.004383
      1.35160      6.72992      9.36519        -0.002226      0.000677      0.005771
      1.30216      4.02996      1.28436         0.001720      0.003499      0.006841
      4.02997      9.53342      4.01722         0.007358      0.005317      0.003789
      6.73714      1.33921      3.98465        -0.000217      0.014104      0.008027
      3.99012      6.80001      6.76633         0.006630     -0.003516     -0.005981
      6.70862      9.45969      6.69034        -0.013399     -0.008700     -0.009472
      9.37226      1.37171      6.69442         0.000633     -0.008586      0.001628
      4.03108      4.04542      9.38553         0.010834      0.009073     -0.011198
      6.71339      6.73079      9.40122        -0.011458     -0.006565     -0.016262
      9.39874      9.41791      9.37997        -0.015233     -0.011351      0.003565
      1.35282      1.36816      9.40693        -0.002300      0.002728     -0.006404
      6.75842      4.03868      1.28677        -0.002725     -0.000081      0.010125
      9.37972      6.72962      1.33657        -0.000248     -0.000581     -0.000187
      1.35675      9.45865      1.34012         0.008060     -0.014097      0.004377
      4.00626      1.34064      6.71745         0.009991      0.006189     -0.005001
      4.03251      9.41518      9.38124        -0.001115      0.006265      0.001357
      6.71296      1.37084      9.35291        -0.000063      0.006445     -0.002941
      4.07086      6.79869      1.26647         0.009188      0.005273     -0.002889
      6.71913      9.41002      1.32836        -0.000910     -0.008224     -0.001057
      9.42342      1.37061      1.33490        -0.002556      0.005731     -0.002200
      4.06081      1.33970      1.30901        -0.003275      0.000097      0.006413
      6.74837      1.34776      1.29614         0.009931     -0.000455      0.002692
      9.39858      4.04908      1.33581         0.005651     -0.001652      0.005274
      9.39859      1.36576      4.01633        -0.001083      0.002719     -0.005041
      1.37250      1.38567      1.35595         0.000508     -0.002935     -0.003523
      4.08670      4.01657      1.45009         0.009051      0.014716     -0.007219
      6.71375      6.72089      1.33459        -0.003147     -0.005576     -0.002679
      9.40105      9.41547      1.32960        -0.001885     -0.000390      0.006213
      4.03369      1.66486      4.01483         0.005452     -0.006753      0.000566
      6.60366      4.01798      3.95934        -0.003087      0.007935      0.003385
      9.39792      6.72188      4.01832        -0.002822      0.001350      0.001272
      6.69231      1.38839      6.67212        -0.005160     -0.008906     -0.000495
      9.39944      4.05085      6.69348        -0.011275     -0.003839     -0.003451
      9.39886      1.36527      9.38061        -0.005055     -0.003356     -0.001681
      1.30461      6.79302      1.29200         0.011271      0.003352      0.003657
      4.03093      9.43658      1.33447         0.003095      0.006772     -0.000689
      1.46419      4.01818      4.07002        -0.001475      0.005219      0.005601
      4.03350      6.78760      4.01625         0.001802     -0.001551     -0.000390
      6.71232      9.43770      4.01697        -0.003154     -0.003864      0.008117
      1.31664      1.34636      6.73069         0.002614      0.009004     -0.006938
      3.97878      4.01788      6.58870         0.008482      0.003806      0.003840
      6.75451      6.79443      6.74191        -0.001779     -0.003623     -0.002796
      9.39604      9.41705      6.69802        -0.006240     -0.001633      0.002552
      4.03241      1.36583      9.37940         0.005432      0.000149     -0.000622
      6.71037      4.04971      9.37974        -0.011423     -0.004459     -0.011010
      9.39864      6.73314      9.38313        -0.008267     -0.008516      0.003416
      1.35068      9.43854      4.01232         0.002307     -0.001580     -0.002824
      1.34528      6.71921      6.70164         0.003961     -0.015018     -0.003449
      4.03562      9.43801      6.69568         0.013806      0.001243     -0.003402
      1.35199      4.04794      9.38227         0.000861      0.003124      0.001420
      4.03066      6.72227      9.38445         0.009535     -0.001870     -0.015548
      6.71651      9.41577      9.37800        -0.000792      0.002948     -0.002172
      1.34750      9.41515      9.38429         0.003128     -0.001659     -0.001449
 -----------------------------------------------------------------------------------
    total drift:                               -0.107866     -0.675450      0.143539


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26249511 eV

  energy  without entropy=    -1021.26249511  energy(sigma->0) =    -1021.26249511

 d Force = 0.8958656E-05[-0.139E-06, 0.181E-04]  d Energy = 0.1361284E-04-0.465E-05
 d Force =-0.8322187E-01[-0.834E-01,-0.831E-01]  d Ewald  =-0.8322154E-01-0.332E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9787: real time      3.9805


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0273: real time      0.0831
    FEWALD:  cpu time      0.0044: real time      0.0044

 real space projection operators:
  total allocation   :      64485.44 KBytes
  max/ min on nodes  :       4794.69       3671.50

    ORTHCH:  cpu time      0.2121: real time      0.2121
     LOOP+:  cpu time    220.5173: real time    220.7739


--------------------------------------- Ionic step       54  -------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2682: real time      0.2682
    SETDIJ:  cpu time      3.7060: real time      3.7078
     EDDAV:  cpu time     25.7515: real time     25.7702
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     29.8046: real time     29.8251

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.6771425E-02  (-0.4276689E-01)
 number of electron     762.0000076 magnetization      -0.0000000
 augmentation part      -16.2526849 magnetization       0.0000527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.06716425
  -Hartree energ DENC   =    -10757.96885484
  -exchange      EXHF   =      2069.64424282
  -V(xc)+E(xc)   XCENC  =      1528.31089733
  PAW double counting   =     61012.09068976   -60404.20870812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16978387
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25572317 eV

  energy without entropy =    -1021.25572317  energy(sigma->0) =    -1021.25572317
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2860: real time      0.3019
    SETDIJ:  cpu time      3.7037: real time      3.7056
     EDDAV:  cpu time     27.3058: real time     27.3255
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.3752: real time     31.4128

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.6673822E-02  (-0.2921832E-02)
 number of electron     762.0000077 magnetization      -0.0000000
 augmentation part      -16.2524273 magnetization       0.0000736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.06716425
  -Hartree energ DENC   =    -10757.94412179
  -exchange      EXHF   =      2069.64410625
  -V(xc)+E(xc)   XCENC  =      1528.31030237
  PAW double counting   =     61012.23316718   -60404.35054991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.20109485
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26239699 eV

  energy without entropy =    -1021.26239699  energy(sigma->0) =    -1021.26239699
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2814: real time      0.2946
    SETDIJ:  cpu time      3.7073: real time      3.7091
     EDDAV:  cpu time     27.6862: real time     27.7064
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7547: real time     31.7900

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.4447064E-03  (-0.2634303E-03)
 number of electron     762.0000077 magnetization      -0.0000000
 augmentation part      -16.2524518 magnetization       0.0000449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.06716425
  -Hartree energ DENC   =    -10757.94732460
  -exchange      EXHF   =      2069.64577951
  -V(xc)+E(xc)   XCENC  =      1528.31064869
  PAW double counting   =     61012.25204614   -60404.36938480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.20040039
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26284170 eV

  energy without entropy =    -1021.26284170  energy(sigma->0) =    -1021.26284170
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2952
    SETDIJ:  cpu time      3.7590: real time      3.7609
     EDDAV:  cpu time     28.2349: real time     28.2543
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.3514: real time     32.3897

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) : 0.2129341E-04  (-0.5647603E-04)
 number of electron     762.0000078 magnetization      -0.0000000
 augmentation part      -16.2524997 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.06716425
  -Hartree energ DENC   =    -10757.95024308
  -exchange      EXHF   =      2069.64588021
  -V(xc)+E(xc)   XCENC  =      1528.31088723
  PAW double counting   =     61012.24640808   -60404.36365327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19789333
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26282041 eV

  energy without entropy =    -1021.26282041  energy(sigma->0) =    -1021.26282041
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2782: real time      0.2954
    SETDIJ:  cpu time      3.7206: real time      3.7220
     EDDAV:  cpu time     27.9820: real time     28.0015
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0764: real time      0.0764
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     32.0593: real time     32.0975

 eigenvalue-minimisations  :  3464
 total energy-change (2. order) :-0.6358422E-05  (-0.2212635E-04)
 number of electron     762.0000078 magnetization      -0.0000000
 augmentation part      -16.2524055 magnetization      -0.0000265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.06716425
  -Hartree energ DENC   =    -10757.94985133
  -exchange      EXHF   =      2069.64578787
  -V(xc)+E(xc)   XCENC  =      1528.31096115
  PAW double counting   =     61012.25053553   -60404.36762555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19842819
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26282677 eV

  energy without entropy =    -1021.26282677  energy(sigma->0) =    -1021.26282677
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2942: real time      0.2948
    SETDIJ:  cpu time      3.7028: real time      3.7041
     EDDAV:  cpu time     28.1459: real time     28.1665
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.2219: real time     32.2444

 eigenvalue-minimisations  :  3632
 total energy-change (2. order) :-0.2905622E-05  (-0.8254898E-05)
 number of electron     762.0000078 magnetization      -0.0000000
 augmentation part      -16.2523950 magnetization      -0.0000334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.06716425
  -Hartree energ DENC   =    -10757.94868815
  -exchange      EXHF   =      2069.64533867
  -V(xc)+E(xc)   XCENC  =      1528.31092539
  PAW double counting   =     61012.25008581   -60404.36731022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19897492
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26282967 eV

  energy without entropy =    -1021.26282967  energy(sigma->0) =    -1021.26282967
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2943
    SETDIJ:  cpu time      3.7082: real time      3.7100
     EDDAV:  cpu time     27.7324: real time     27.7523
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.8011: real time     31.8365

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.2409261E-05  (-0.3269017E-05)
 number of electron     762.0000078 magnetization      -0.0000000
 augmentation part      -16.2523856 magnetization      -0.0000318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.06716425
  -Hartree energ DENC   =    -10757.94930013
  -exchange      EXHF   =      2069.64580639
  -V(xc)+E(xc)   XCENC  =      1528.31101253
  PAW double counting   =     61012.24393214   -60404.36128029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19879647
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26283208 eV

  energy without entropy =    -1021.26283208  energy(sigma->0) =    -1021.26283208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2902: real time      0.2947
    SETDIJ:  cpu time      3.7091: real time      3.7106
     EDDAV:  cpu time     26.5502: real time     26.5689
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0777: real time      0.0777
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     30.6295: real time     30.6541

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) :-0.9766200E-06  (-0.1189199E-05)
 number of electron     762.0000078 magnetization      -0.0000000
 augmentation part      -16.2524008 magnetization      -0.0000303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.06716425
  -Hartree energ DENC   =    -10757.94888881
  -exchange      EXHF   =      2069.64556658
  -V(xc)+E(xc)   XCENC  =      1528.31097612
  PAW double counting   =     61012.24366414   -60404.36111361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19883123
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26283306 eV

  energy without entropy =    -1021.26283306  energy(sigma->0) =    -1021.26283306
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   9)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2953
    SETDIJ:  cpu time      3.7073: real time      3.7090
     EDDAV:  cpu time     25.8392: real time     25.8575
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.8266: real time     29.8628

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.5916254E-06  (-0.6377139E-06)
 number of electron     762.0000078 magnetization      -0.0000000
 augmentation part      -16.2524008 magnetization      -0.0000303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.06716425
  -Hartree energ DENC   =    -10757.94880554
  -exchange      EXHF   =      2069.64566659
  -V(xc)+E(xc)   XCENC  =      1528.31098142
  PAW double counting   =     61012.24583189   -60404.36330577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19899598
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26283365 eV

  energy without entropy =    -1021.26283365  energy(sigma->0) =    -1021.26283365
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6714       2 -73.6571       3 -73.6737       4 -73.6822       5 -73.7422
       6 -73.6427       7 -73.6652       8 -73.7087       9 -73.5254      10 -73.6452
      11 -73.6996      12 -73.7363      13 -73.6838      14 -73.6115      15 -73.5915
      16 -73.7417      17 -69.8305      18 -73.6497      19 -73.6750      20 -73.5256
      21 -69.8314      22 -73.5897      23 -73.6796      24 -73.7368      25 -73.6128
      26 -73.5941      27 -73.6443      28 -73.6527      29 -73.6626      30 -73.6501
      31 -73.5949      32 -73.6631      33 -61.2875      34 -61.1388      35 -61.3061
      36 -61.1368      37 -61.3736      38 -61.3272      39 -61.1697      40 -61.2241
      41 -61.2715      42 -61.3751      43 -61.2272      44 -61.1739      45 -61.2935
      46 -61.3233      47 -61.1389      48 -61.2139      49 -61.2557      50 -61.2871
      51 -61.2242      52 -61.2202      53 -61.2590      54 -61.3047      55 -61.2259
      56 -61.2165      57 -61.3230      58 -61.3757      59 -61.2535      60 -61.1367
      61 -61.2677      62 -61.2534      63 -61.3282      64 -61.4826      65 -61.2136
      66 -61.2531      67 -61.3373      68 -61.1488      69 -61.2383      70 -61.2990
      71 -61.2519      72 -61.1489      73 -61.1717      74 -61.3266      75 -61.2125
      76 -61.3262      77 -61.2825      78 -61.2093      79 -61.1476      80 -61.0238
      81 -61.2074      82 -61.4863      83 -61.1472      84 -61.2858      85 -61.2962
      86 -61.2532      87 -61.2104      88 -61.2832      89 -61.2127      90 -61.2390
      91 -61.2108      92 -61.2175      93 -61.1747      94 -61.2973      95 -61.2982



 E-fermi :   7.9399     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.9398734557

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5298      1.00000
      2     -30.3879      1.00000
      3     -30.3878      1.00000
      4     -30.3792      1.00000
      5     -30.3754      1.00000
      6     -30.3723      1.00000
      7     -30.3419      1.00000
      8     -30.3198      1.00000
      9     -30.3140      1.00000
     10     -30.3120      1.00000
     11     -30.3094      1.00000
     12     -30.3015      1.00000
     13     -30.2996      1.00000
     14     -30.2854      1.00000
     15     -30.2825      1.00000
     16     -30.2758      1.00000
     17     -30.2706      1.00000
     18     -30.2634      1.00000
     19     -30.2601      1.00000
     20     -30.2575      1.00000
     21     -30.2515      1.00000
     22     -30.2251      1.00000
     23     -30.2179      1.00000
     24     -30.2124      1.00000
     25     -30.2062      1.00000
     26     -30.1914      1.00000
     27     -30.1886      1.00000
     28     -30.1835      1.00000
     29     -30.1762      1.00000
     30     -30.1634      1.00000
     31     -28.3546      1.00000
     32     -27.9243      1.00000
     33     -16.1039      1.00000
     34     -16.0437      1.00000
     35     -16.0390      1.00000
     36     -15.7732      1.00000
     37     -15.6936      1.00000
     38     -15.6866      1.00000
     39     -15.6784      1.00000
     40     -15.4105      1.00000
     41     -15.3132      1.00000
     42     -15.2959      1.00000
     43     -15.2812      1.00000
     44     -15.2710      1.00000
     45     -15.2556      1.00000
     46     -15.2524      1.00000
     47     -15.2405      1.00000
     48     -15.2114      1.00000
     49     -15.1807      1.00000
     50     -15.1800      1.00000
     51     -15.1658      1.00000
     52     -15.1628      1.00000
     53     -15.1612      1.00000
     54     -15.1477      1.00000
     55     -15.1407      1.00000
     56     -15.1392      1.00000
     57     -15.1388      1.00000
     58     -15.1358      1.00000
     59     -15.1143      1.00000
     60     -15.1055      1.00000
     61     -15.1003      1.00000
     62     -15.0943      1.00000
     63     -15.0749      1.00000
     64     -15.0157      1.00000
     65     -15.0041      1.00000
     66     -14.9256      1.00000
     67     -14.8938      1.00000
     68     -14.8721      1.00000
     69     -14.5864      1.00000
     70     -14.4458      1.00000
     71     -14.4414      1.00000
     72     -14.4316      1.00000
     73     -14.3757      1.00000
     74     -14.3471      1.00000
     75     -14.3429      1.00000
     76     -14.3170      1.00000
     77     -14.2693      1.00000
     78     -14.2641      1.00000
     79     -14.2584      1.00000
     80     -14.2284      1.00000
     81     -13.8380      1.00000
     82     -13.2828      1.00000
     83     -13.1843      1.00000
     84     -13.1723      1.00000
     85     -13.1571      1.00000
     86     -13.1561      1.00000
     87     -13.1193      1.00000
     88     -13.1149      1.00000
     89     -12.9949      1.00000
     90     -12.7794      1.00000
     91     -12.7737      1.00000
     92     -12.7632      1.00000
     93     -12.7374      1.00000
     94     -12.7355      1.00000
     95     -12.3363      1.00000
     96     -12.0691      1.00000
     97     -12.0637      1.00000
     98     -12.0402      1.00000
     99     -12.0390      1.00000
    100     -12.0357      1.00000
    101     -12.0347      1.00000
    102     -12.0019      1.00000
    103     -11.9805      1.00000
    104     -11.9666      1.00000
    105     -11.9496      1.00000
    106     -11.8978      1.00000
    107     -11.8764      1.00000
    108     -11.7088      1.00000
    109     -11.7014      1.00000
    110     -11.6971      1.00000
    111     -11.6896      1.00000
    112     -11.6783      1.00000
    113     -11.6712      1.00000
    114     -11.6615      1.00000
    115     -11.6601      1.00000
    116     -11.6598      1.00000
    117     -11.6477      1.00000
    118     -11.6376      1.00000
    119     -11.6234      1.00000
    120     -11.6211      1.00000
    121     -11.6141      1.00000
    122     -11.6136      1.00000
    123     -11.6070      1.00000
    124     -11.6050      1.00000
    125     -11.6014      1.00000
    126     -11.5945      1.00000
    127     -11.5938      1.00000
    128     -11.5914      1.00000
    129     -11.5909      1.00000
    130     -11.5878      1.00000
    131     -11.5794      1.00000
    132     -11.5640      1.00000
    133     -11.5604      1.00000
    134     -11.3977      1.00000
    135     -11.3833      1.00000
    136     -11.3478      1.00000
    137     -11.3262      1.00000
    138     -11.0427      1.00000
    139     -10.9960      1.00000
    140     -10.9305      1.00000
    141     -10.9273      1.00000
    142     -10.6881      1.00000
    143     -10.3777      1.00000
    144     -10.0799      1.00000
    145     -10.0705      1.00000
    146     -10.0532      1.00000
    147     -10.0286      1.00000
    148     -10.0140      1.00000
    149      -9.9842      1.00000
    150      -9.9592      1.00000
    151      -9.9369      1.00000
    152      -9.9319      1.00000
    153      -9.9115      1.00000
    154      -9.8476      1.00000
    155      -9.6521      1.00000
    156      -9.6085      1.00000
    157      -9.5736      1.00000
    158      -9.5689      1.00000
    159      -9.5581      1.00000
    160      -9.5206      1.00000
    161      -9.5082      1.00000
    162      -9.4989      1.00000
    163      -9.4932      1.00000
    164      -9.4420      1.00000
    165      -9.4311      1.00000
    166      -9.4301      1.00000
    167      -9.4206      1.00000
    168      -9.3700      1.00000
    169      -9.3646      1.00000
    170      -9.3536      1.00000
    171      -9.2943      1.00000
    172      -9.2885      1.00000
    173      -9.2722      1.00000
    174      -9.2500      1.00000
    175      -9.2404      1.00000
    176      -9.2287      1.00000
    177      -9.2131      1.00000
    178      -9.1648      1.00000
    179      -9.0244      1.00000
    180      -9.0175      1.00000
    181      -9.0109      1.00000
    182      -8.8724      1.00000
    183      -8.8710      1.00000
    184      -8.7857      1.00000
    185      -8.6079      1.00000
    186      -8.4295      1.00000
    187      -8.4111      1.00000
    188      -8.4103      1.00000
    189      -7.7808      1.00000
    190      -7.6767      1.00000
    191      -7.6679      1.00000
    192       0.2617      1.00000
    193       0.2632      1.00000
    194       0.2683      1.00000
    195       0.2690      1.00000
    196       0.2754      1.00000
    197       0.2855      1.00000
    198       1.1711      1.00000
    199       1.1917      1.00000
    200       1.1931      1.00000
    201       1.2007      1.00000
    202       1.2173      1.00000
    203       1.2512      1.00000
    204       1.2517      1.00000
    205       1.2546      1.00000
    206       1.2609      1.00000
    207       1.2611      1.00000
    208       1.2885      1.00000
    209       1.3248      1.00000
    210       1.3259      1.00000
    211       1.3332      1.00000
    212       1.3436      1.00000
    213       1.3443      1.00000
    214       1.3528      1.00000
    215       1.3591      1.00000
    216       1.3741      1.00000
    217       1.3747      1.00000
    218       1.3867      1.00000
    219       1.4045      1.00000
    220       1.4236      1.00000
    221       1.4588      1.00000
    222       1.4626      1.00000
    223       1.4684      1.00000
    224       1.5876      1.00000
    225       1.5942      1.00000
    226       1.6048      1.00000
    227       1.6297      1.00000
    228       1.6308      1.00000
    229       1.6364      1.00000
    230       1.6401      1.00000
    231       1.6463      1.00000
    232       1.6764      1.00000
    233       1.6773      1.00000
    234       1.6832      1.00000
    235       1.6857      1.00000
    236       1.6949      1.00000
    237       1.6965      1.00000
    238       1.7182      1.00000
    239       1.7217      1.00000
    240       1.7245      1.00000
    241       1.7265      1.00000
    242       1.7446      1.00000
    243       1.7465      1.00000
    244       1.7914      1.00000
    245       1.8179      1.00000
    246       1.8229      1.00000
    247       1.8613      1.00000
    248       1.8716      1.00000
    249       1.8989      1.00000
    250       1.9139      1.00000
    251       1.9807      1.00000
    252       1.9873      1.00000
    253       2.0109      1.00000
    254       2.0155      1.00000
    255       2.0298      1.00000
    256       2.0397      1.00000
    257       2.0973      1.00000
    258       2.1066      1.00000
    259       2.1293      1.00000
    260       2.1539      1.00000
    261       2.1874      1.00000
    262       2.1914      1.00000
    263       2.2419      1.00000
    264       2.2523      1.00000
    265       2.2564      1.00000
    266       2.4907      1.00000
    267       2.4989      1.00000
    268       2.5075      1.00000
    269       2.5113      1.00000
    270       2.5170      1.00000
    271       2.5198      1.00000
    272       2.5418      1.00000
    273       2.5512      1.00000
    274       2.5653      1.00000
    275       2.6665      1.00000
    276       2.6883      1.00000
    277       2.6982      1.00000
    278       2.8851      1.00000
    279       2.9618      1.00000
    280       2.9761      1.00000
    281       2.9768      1.00000
    282       3.0043      1.00000
    283       3.0214      1.00000
    284       3.0350      1.00000
    285       3.0474      1.00000
    286       3.0736      1.00000
    287       3.0858      1.00000
    288       3.1161      1.00000
    289       3.1338      1.00000
    290       3.1344      1.00000
    291       3.1644      1.00000
    292       3.1848      1.00000
    293       3.1938      1.00000
    294       3.2008      1.00000
    295       3.2189      1.00000
    296       3.2377      1.00000
    297       3.2406      1.00000
    298       3.2727      1.00000
    299       3.2790      1.00000
    300       3.2856      1.00000
    301       3.3015      1.00000
    302       3.3097      1.00000
    303       3.3117      1.00000
    304       3.3261      1.00000
    305       3.3287      1.00000
    306       3.3359      1.00000
    307       3.3396      1.00000
    308       3.3634      1.00000
    309       3.3664      1.00000
    310       3.3796      1.00000
    311       3.3830      1.00000
    312       3.3879      1.00000
    313       3.4463      1.00000
    314       3.4523      1.00000
    315       3.4622      1.00000
    316       3.4627      1.00000
    317       3.4707      1.00000
    318       3.5224      1.00000
    319       3.5241      1.00000
    320       3.5343      1.00000
    321       3.5553      1.00000
    322       3.5806      1.00000
    323       3.6043      1.00000
    324       3.6148      1.00000
    325       3.6256      1.00000
    326       3.6303      1.00000
    327       3.6714      1.00000
    328       3.7102      1.00000
    329       3.7263      1.00000
    330       3.7375      1.00000
    331       3.7547      1.00000
    332       3.7927      1.00000
    333       3.7937      1.00000
    334       3.7991      1.00000
    335       3.8432      1.00000
    336       3.8468      1.00000
    337       3.8499      1.00000
    338       3.8715      1.00000
    339       3.8779      1.00000
    340       3.8804      1.00000
    341       3.8839      1.00000
    342       3.9054      1.00000
    343       3.9069      1.00000
    344       3.9073      1.00000
    345       3.9100      1.00000
    346       3.9129      1.00000
    347       3.9371      1.00000
    348       3.9474      1.00000
    349       3.9487      1.00000
    350       3.9848      1.00000
    351       4.0005      1.00000
    352       4.0041      1.00000
    353       4.0151      1.00000
    354       4.0965      1.00000
    355       4.1052      1.00000
    356       4.1087      1.00000
    357       4.3188      1.00000
    358       4.3627      1.00000
    359       4.3943      1.00000
    360       4.4051      1.00000
    361       4.4060      1.00000
    362       4.4215      1.00000
    363       4.4419      1.00000
    364       4.4500      1.00000
    365       4.4640      1.00000
    366       4.4682      1.00000
    367       4.4692      1.00000
    368       4.4838      1.00000
    369       4.6436      1.00000
    370       4.6450      1.00000
    371       4.6532      1.00000
    372       4.7083      1.00000
    373       4.7273      1.00000
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    375       4.7295      1.00000
    376       4.7430      1.00000
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    378       4.7765      1.00000
    379       4.7804      1.00000
    380       4.7895      1.00000
    381       7.7046      1.00000
    382       8.4643      0.00000
    383       8.4669      0.00000
    384       8.4816      0.00000
    385       8.4938      0.00000
    386       8.5500      0.00000
    387       8.5639      0.00000
    388       8.5647      0.00000
    389       8.5702      0.00000
    390       8.5710      0.00000
    391       8.5879      0.00000
    392       8.6210      0.00000
    393       8.6293      0.00000
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    395       8.6423      0.00000
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    405       8.6805      0.00000
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    411       8.7382      0.00000
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    450       8.9033      0.00000
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    455       8.9513      0.00000
    456       8.9610      0.00000
    457       8.9624      0.00000
    458       8.9663      0.00000
    459       8.9712      0.00000
    460       8.9747      0.00000
    461       8.9770      0.00000
    462       8.9785      0.00000
    463       8.9818      0.00000
    464       8.9839      0.00000
 Fermi energy:         7.9398734557

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5298      1.00000
      2     -30.3880      1.00000
      3     -30.3879      1.00000
      4     -30.3793      1.00000
      5     -30.3754      1.00000
      6     -30.3724      1.00000
      7     -30.3419      1.00000
      8     -30.3199      1.00000
      9     -30.3142      1.00000
     10     -30.3120      1.00000
     11     -30.3092      1.00000
     12     -30.3014      1.00000
     13     -30.2995      1.00000
     14     -30.2854      1.00000
     15     -30.2824      1.00000
     16     -30.2758      1.00000
     17     -30.2704      1.00000
     18     -30.2630      1.00000
     19     -30.2608      1.00000
     20     -30.2575      1.00000
     21     -30.2514      1.00000
     22     -30.2252      1.00000
     23     -30.2180      1.00000
     24     -30.2124      1.00000
     25     -30.2062      1.00000
     26     -30.1912      1.00000
     27     -30.1886      1.00000
     28     -30.1838      1.00000
     29     -30.1763      1.00000
     30     -30.1634      1.00000
     31     -28.3528      1.00000
     32     -27.9257      1.00000
     33     -16.1039      1.00000
     34     -16.0437      1.00000
     35     -16.0390      1.00000
     36     -15.7732      1.00000
     37     -15.6935      1.00000
     38     -15.6866      1.00000
     39     -15.6784      1.00000
     40     -15.4106      1.00000
     41     -15.3132      1.00000
     42     -15.2959      1.00000
     43     -15.2812      1.00000
     44     -15.2710      1.00000
     45     -15.2557      1.00000
     46     -15.2522      1.00000
     47     -15.2405      1.00000
     48     -15.2114      1.00000
     49     -15.1807      1.00000
     50     -15.1801      1.00000
     51     -15.1658      1.00000
     52     -15.1629      1.00000
     53     -15.1612      1.00000
     54     -15.1476      1.00000
     55     -15.1407      1.00000
     56     -15.1392      1.00000
     57     -15.1388      1.00000
     58     -15.1358      1.00000
     59     -15.1143      1.00000
     60     -15.1055      1.00000
     61     -15.1003      1.00000
     62     -15.0943      1.00000
     63     -15.0750      1.00000
     64     -15.0157      1.00000
     65     -15.0041      1.00000
     66     -14.9254      1.00000
     67     -14.8941      1.00000
     68     -14.8720      1.00000
     69     -14.5863      1.00000
     70     -14.4458      1.00000
     71     -14.4413      1.00000
     72     -14.4316      1.00000
     73     -14.3756      1.00000
     74     -14.3471      1.00000
     75     -14.3429      1.00000
     76     -14.3171      1.00000
     77     -14.2689      1.00000
     78     -14.2640      1.00000
     79     -14.2587      1.00000
     80     -14.2285      1.00000
     81     -13.8380      1.00000
     82     -13.2828      1.00000
     83     -13.1843      1.00000
     84     -13.1723      1.00000
     85     -13.1568      1.00000
     86     -13.1564      1.00000
     87     -13.1193      1.00000
     88     -13.1149      1.00000
     89     -12.9948      1.00000
     90     -12.7795      1.00000
     91     -12.7740      1.00000
     92     -12.7629      1.00000
     93     -12.7374      1.00000
     94     -12.7355      1.00000
     95     -12.3363      1.00000
     96     -12.0691      1.00000
     97     -12.0637      1.00000
     98     -12.0401      1.00000
     99     -12.0393      1.00000
    100     -12.0357      1.00000
    101     -12.0346      1.00000
    102     -12.0019      1.00000
    103     -11.9806      1.00000
    104     -11.9667      1.00000
    105     -11.9495      1.00000
    106     -11.8977      1.00000
    107     -11.8764      1.00000
    108     -11.7088      1.00000
    109     -11.7014      1.00000
    110     -11.6971      1.00000
    111     -11.6897      1.00000
    112     -11.6784      1.00000
    113     -11.6712      1.00000
    114     -11.6618      1.00000
    115     -11.6598      1.00000
    116     -11.6597      1.00000
    117     -11.6478      1.00000
    118     -11.6376      1.00000
    119     -11.6234      1.00000
    120     -11.6212      1.00000
    121     -11.6141      1.00000
    122     -11.6136      1.00000
    123     -11.6070      1.00000
    124     -11.6052      1.00000
    125     -11.6013      1.00000
    126     -11.5943      1.00000
    127     -11.5939      1.00000
    128     -11.5914      1.00000
    129     -11.5909      1.00000
    130     -11.5878      1.00000
    131     -11.5795      1.00000
    132     -11.5639      1.00000
    133     -11.5605      1.00000
    134     -11.3978      1.00000
    135     -11.3833      1.00000
    136     -11.3477      1.00000
    137     -11.3262      1.00000
    138     -11.0433      1.00000
    139     -10.9974      1.00000
    140     -10.9298      1.00000
    141     -10.9256      1.00000
    142     -10.6880      1.00000
    143     -10.3773      1.00000
    144     -10.0799      1.00000
    145     -10.0705      1.00000
    146     -10.0533      1.00000
    147     -10.0286      1.00000
    148     -10.0141      1.00000
    149      -9.9845      1.00000
    150      -9.9616      1.00000
    151      -9.9348      1.00000
    152      -9.9341      1.00000
    153      -9.9089      1.00000
    154      -9.8472      1.00000
    155      -9.6521      1.00000
    156      -9.6085      1.00000
    157      -9.5722      1.00000
    158      -9.5689      1.00000
    159      -9.5599      1.00000
    160      -9.5206      1.00000
    161      -9.5080      1.00000
    162      -9.4989      1.00000
    163      -9.4934      1.00000
    164      -9.4419      1.00000
    165      -9.4316      1.00000
    166      -9.4300      1.00000
    167      -9.4203      1.00000
    168      -9.3700      1.00000
    169      -9.3646      1.00000
    170      -9.3536      1.00000
    171      -9.2952      1.00000
    172      -9.2875      1.00000
    173      -9.2722      1.00000
    174      -9.2505      1.00000
    175      -9.2404      1.00000
    176      -9.2280      1.00000
    177      -9.2130      1.00000
    178      -9.1648      1.00000
    179      -9.0237      1.00000
    180      -9.0164      1.00000
    181      -9.0105      1.00000
    182      -8.8733      1.00000
    183      -8.8711      1.00000
    184      -8.7859      1.00000
    185      -8.6084      1.00000
    186      -8.4288      1.00000
    187      -8.4121      1.00000
    188      -8.4107      1.00000
    189      -7.7809      1.00000
    190      -7.6770      1.00000
    191      -7.6679      1.00000
    192       0.2617      1.00000
    193       0.2632      1.00000
    194       0.2683      1.00000
    195       0.2690      1.00000
    196       0.2754      1.00000
    197       0.2855      1.00000
    198       1.1712      1.00000
    199       1.1919      1.00000
    200       1.1929      1.00000
    201       1.2007      1.00000
    202       1.2173      1.00000
    203       1.2512      1.00000
    204       1.2518      1.00000
    205       1.2547      1.00000
    206       1.2609      1.00000
    207       1.2611      1.00000
    208       1.2885      1.00000
    209       1.3247      1.00000
    210       1.3259      1.00000
    211       1.3331      1.00000
    212       1.3437      1.00000
    213       1.3443      1.00000
    214       1.3528      1.00000
    215       1.3591      1.00000
    216       1.3741      1.00000
    217       1.3747      1.00000
    218       1.3867      1.00000
    219       1.4046      1.00000
    220       1.4235      1.00000
    221       1.4588      1.00000
    222       1.4627      1.00000
    223       1.4683      1.00000
    224       1.5876      1.00000
    225       1.5942      1.00000
    226       1.6048      1.00000
    227       1.6296      1.00000
    228       1.6312      1.00000
    229       1.6366      1.00000
    230       1.6397      1.00000
    231       1.6462      1.00000
    232       1.6763      1.00000
    233       1.6772      1.00000
    234       1.6834      1.00000
    235       1.6856      1.00000
    236       1.6949      1.00000
    237       1.6965      1.00000
    238       1.7182      1.00000
    239       1.7216      1.00000
    240       1.7247      1.00000
    241       1.7265      1.00000
    242       1.7446      1.00000
    243       1.7465      1.00000
    244       1.7914      1.00000
    245       1.8179      1.00000
    246       1.8229      1.00000
    247       1.8611      1.00000
    248       1.8719      1.00000
    249       1.8989      1.00000
    250       1.9139      1.00000
    251       1.9808      1.00000
    252       1.9873      1.00000
    253       2.0108      1.00000
    254       2.0155      1.00000
    255       2.0298      1.00000
    256       2.0397      1.00000
    257       2.0973      1.00000
    258       2.1066      1.00000
    259       2.1293      1.00000
    260       2.1539      1.00000
    261       2.1875      1.00000
    262       2.1915      1.00000
    263       2.2419      1.00000
    264       2.2523      1.00000
    265       2.2564      1.00000
    266       2.4907      1.00000
    267       2.4989      1.00000
    268       2.5078      1.00000
    269       2.5113      1.00000
    270       2.5168      1.00000
    271       2.5197      1.00000
    272       2.5418      1.00000
    273       2.5512      1.00000
    274       2.5653      1.00000
    275       2.6665      1.00000
    276       2.6885      1.00000
    277       2.6980      1.00000
    278       2.8851      1.00000
    279       2.9617      1.00000
    280       2.9761      1.00000
    281       2.9768      1.00000
    282       3.0043      1.00000
    283       3.0213      1.00000
    284       3.0350      1.00000
    285       3.0475      1.00000
    286       3.0736      1.00000
    287       3.0858      1.00000
    288       3.1162      1.00000
    289       3.1338      1.00000
    290       3.1343      1.00000
    291       3.1645      1.00000
    292       3.1848      1.00000
    293       3.1939      1.00000
    294       3.2009      1.00000
    295       3.2189      1.00000
    296       3.2384      1.00000
    297       3.2399      1.00000
    298       3.2727      1.00000
    299       3.2789      1.00000
    300       3.2856      1.00000
    301       3.3015      1.00000
    302       3.3102      1.00000
    303       3.3112      1.00000
    304       3.3260      1.00000
    305       3.3286      1.00000
    306       3.3360      1.00000
    307       3.3397      1.00000
    308       3.3634      1.00000
    309       3.3666      1.00000
    310       3.3794      1.00000
    311       3.3830      1.00000
    312       3.3879      1.00000
    313       3.4464      1.00000
    314       3.4523      1.00000
    315       3.4625      1.00000
    316       3.4626      1.00000
    317       3.4704      1.00000
    318       3.5223      1.00000
    319       3.5242      1.00000
    320       3.5344      1.00000
    321       3.5553      1.00000
    322       3.5806      1.00000
    323       3.6043      1.00000
    324       3.6148      1.00000
    325       3.6254      1.00000
    326       3.6303      1.00000
    327       3.6715      1.00000
    328       3.7102      1.00000
    329       3.7266      1.00000
    330       3.7373      1.00000
    331       3.7547      1.00000
    332       3.7931      1.00000
    333       3.7933      1.00000
    334       3.7991      1.00000
    335       3.8430      1.00000
    336       3.8466      1.00000
    337       3.8501      1.00000
    338       3.8714      1.00000
    339       3.8778      1.00000
    340       3.8804      1.00000
    341       3.8840      1.00000
    342       3.9050      1.00000
    343       3.9070      1.00000
    344       3.9072      1.00000
    345       3.9103      1.00000
    346       3.9129      1.00000
    347       3.9371      1.00000
    348       3.9474      1.00000
    349       3.9487      1.00000
    350       3.9848      1.00000
    351       4.0006      1.00000
    352       4.0041      1.00000
    353       4.0150      1.00000
    354       4.0965      1.00000
    355       4.1055      1.00000
    356       4.1084      1.00000
    357       4.3187      1.00000
    358       4.3627      1.00000
    359       4.3943      1.00000
    360       4.4051      1.00000
    361       4.4060      1.00000
    362       4.4215      1.00000
    363       4.4419      1.00000
    364       4.4500      1.00000
    365       4.4642      1.00000
    366       4.4682      1.00000
    367       4.4690      1.00000
    368       4.4838      1.00000
    369       4.6436      1.00000
    370       4.6452      1.00000
    371       4.6531      1.00000
    372       4.7083      1.00000
    373       4.7268      1.00000
    374       4.7286      1.00000
    375       4.7300      1.00000
    376       4.7430      1.00000
    377       4.7622      1.00000
    378       4.7756      1.00000
    379       4.7814      1.00000
    380       4.7895      1.00000
    381       7.7090      1.00000
    382       8.4642      0.00000
    383       8.4669      0.00000
    384       8.4817      0.00000
    385       8.4937      0.00000
    386       8.5499      0.00000
    387       8.5642      0.00000
    388       8.5648      0.00000
    389       8.5698      0.00000
    390       8.5705      0.00000
    391       8.5879      0.00000
    392       8.6210      0.00000
    393       8.6294      0.00000
    394       8.6384      0.00000
    395       8.6423      0.00000
    396       8.6428      0.00000
    397       8.6486      0.00000
    398       8.6523      0.00000
    399       8.6529      0.00000
    400       8.6546      0.00000
    401       8.6550      0.00000
    402       8.6585      0.00000
    403       8.6752      0.00000
    404       8.6767      0.00000
    405       8.6805      0.00000
    406       8.6830      0.00000
    407       8.6955      0.00000
    408       8.7028      0.00000
    409       8.7116      0.00000
    410       8.7155      0.00000
    411       8.7382      0.00000
    412       8.7458      0.00000
    413       8.7564      0.00000
    414       8.7628      0.00000
    415       8.7687      0.00000
    416       8.7702      0.00000
    417       8.7712      0.00000
    418       8.7734      0.00000
    419       8.7763      0.00000
    420       8.7775      0.00000
    421       8.7813      0.00000
    422       8.7840      0.00000
    423       8.7848      0.00000
    424       8.7854      0.00000
    425       8.7882      0.00000
    426       8.7891      0.00000
    427       8.7911      0.00000
    428       8.7923      0.00000
    429       8.7940      0.00000
    430       8.8011      0.00000
    431       8.8080      0.00000
    432       8.8129      0.00000
    433       8.8208      0.00000
    434       8.8214      0.00000
    435       8.8239      0.00000
    436       8.8313      0.00000
    437       8.8391      0.00000
    438       8.8444      0.00000
    439       8.8556      0.00000
    440       8.8559      0.00000
    441       8.8652      0.00000
    442       8.8658      0.00000
    443       8.8721      0.00000
    444       8.8798      0.00000
    445       8.8805      0.00000
    446       8.8862      0.00000
    447       8.8869      0.00000
    448       8.8870      0.00000
    449       8.8958      0.00000
    450       8.9034      0.00000
    451       8.9036      0.00000
    452       8.9293      0.00000
    453       8.9361      0.00000
    454       8.9506      0.00000
    455       8.9512      0.00000
    456       8.9610      0.00000
    457       8.9624      0.00000
    458       8.9662      0.00000
    459       8.9711      0.00000
    460       8.9746      0.00000
    461       8.9770      0.00000
    462       8.9778      0.00000
    463       8.9822      0.00000
    464       8.9865      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.758 -16.334   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.334   8.078  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.001  10.596  -0.002  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.002  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.000  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.000  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.001
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.001   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004   0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003   0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.758 -16.334   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.334   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.001  10.596  -0.002  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.002  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.000  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.000  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.001
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.001   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.001  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.003   0.001   0.010  -0.001  -0.000  -0.003  -0.011   0.013   0.001  -0.011   0.001  -0.002   0.003   0.000
  0.000   0.003   2.060   0.001  -0.000  -0.082  -0.000   0.000   0.005   0.003   0.001   0.001   0.001  -0.000   0.000   0.000
  0.000   0.001   0.001   2.060  -0.000  -0.000  -0.083   0.000   0.001   0.003  -0.002   0.006  -0.001   0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.083   0.000   0.000   0.018  -0.000  -0.000  -0.001   0.001  -0.003   0.000  -0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.011   0.005   0.001   0.002  -0.003  -0.000  -0.001   0.769  -0.009   0.001   0.014   0.003   0.151  -0.002   0.000
  0.000   0.013   0.003   0.003   0.000  -0.001  -0.001  -0.000  -0.009   0.767  -0.001  -0.010  -0.002  -0.002   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.001  -0.001   0.265  -0.005  -0.001   0.000  -0.000   0.047
  0.000  -0.011   0.001   0.006   0.000  -0.000  -0.003  -0.000   0.014  -0.010  -0.005   0.770   0.001   0.004  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.003  -0.002  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.151  -0.002   0.000   0.004   0.001   0.031  -0.000   0.000
  0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.002   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.002   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.004  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.047   0.000  -0.000  -0.000
  0.000   0.030   0.253   0.007  -0.004  -0.162  -0.005   0.002   0.037   0.010  -0.004  -0.011   0.014   0.007   0.001  -0.000
 -0.000   0.012  -0.006  -0.007   0.010   0.005   0.007  -0.014   0.033   0.099   0.012   0.048  -0.019   0.006   0.020   0.002
 -0.002   0.021   0.190  -0.007   0.001  -0.125  -0.003   0.002   0.030  -0.017   0.016   0.013   0.002   0.005  -0.004   0.002
  0.002  -0.028  -0.005  -0.314   0.001   0.008   0.204  -0.001   0.001  -0.008   0.012  -0.044   0.006   0.000  -0.001   0.002
 -0.001   0.042   0.001  -0.015   0.189   0.002   0.007  -0.126   0.018   0.014   0.031  -0.018   0.003   0.004   0.003   0.006
  0.004  -0.006   0.007   0.007  -0.005   0.001  -0.001   0.000  -0.016   0.020   0.003   0.005   0.009  -0.004   0.004   0.000
 -0.000  -0.044   0.011   0.001  -0.240  -0.006  -0.002   0.161   0.003  -0.017   0.007  -0.015   0.022   0.001  -0.003   0.001
 -0.000  -0.034  -0.320  -0.008   0.006   0.185   0.005  -0.002  -0.042  -0.012   0.004   0.011  -0.016  -0.007  -0.002   0.001
  0.000  -0.013   0.009   0.011  -0.013  -0.007  -0.008   0.016  -0.036  -0.111  -0.014  -0.054   0.021  -0.007  -0.022  -0.003
  0.002  -0.024  -0.241   0.007   0.000   0.143   0.003  -0.002  -0.034   0.018  -0.018  -0.015  -0.003  -0.006   0.004  -0.003
 -0.002   0.032   0.006   0.397  -0.003  -0.009  -0.233   0.001  -0.001   0.009  -0.014   0.050  -0.007  -0.000   0.001  -0.002
  0.001  -0.048   0.001   0.019  -0.240  -0.002  -0.008   0.143  -0.020  -0.016  -0.035   0.019  -0.004  -0.004  -0.003  -0.006
 -0.004   0.006  -0.007  -0.008   0.005  -0.001   0.001  -0.000   0.018  -0.022  -0.004  -0.005  -0.010   0.004  -0.004  -0.000
 -0.000   0.050  -0.015  -0.003   0.306   0.007   0.003  -0.183  -0.003   0.018  -0.007   0.017  -0.025  -0.001   0.004  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.950   0.784   9.613
    2        2.032   5.847   0.951   0.785   9.616
    3        2.032   5.847   0.949   0.784   9.612
    4        2.031   5.846   0.941   0.780   9.598
    5        2.030   5.844   0.929   0.773   9.576
    6        2.031   5.845   0.939   0.779   9.594
    7        2.031   5.846   0.941   0.780   9.597
    8        2.031   5.843   0.939   0.780   9.594
    9        2.042   5.840   1.025   0.813   9.719
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.940   0.780   9.595
   12        2.030   5.844   0.929   0.774   9.576
   13        2.031   5.846   0.940   0.779   9.597
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.948   0.786   9.614
   16        2.030   5.844   0.929   0.773   9.576
   17        2.073   5.814   0.737   1.178   9.801
   18        2.030   5.845   0.935   0.776   9.586
   19        2.032   5.847   0.949   0.784   9.612
   20        2.042   5.840   1.024   0.813   9.719
   21        2.073   5.814   0.736   1.178   9.800
   22        2.032   5.847   0.948   0.786   9.614
   23        2.032   5.847   0.948   0.783   9.611
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.847   0.946   0.785   9.609
   26        2.032   5.847   0.948   0.786   9.613
   27        2.031   5.845   0.939   0.779   9.594
   28        2.030   5.845   0.934   0.776   9.586
   29        2.032   5.847   0.951   0.785   9.615
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.847   0.948   0.786   9.613
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.092
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.087
   39        1.577   3.512   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.084
   44        1.577   3.513   0.000   0.000   5.090
   45        1.576   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.086
   47        1.577   3.515   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.501   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.504   0.000   0.000   5.081
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.080
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.497   0.000   0.000   5.071
   73        1.576   3.506   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.578   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.081
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.496   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.080
   87        1.577   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.505   0.000   0.000   5.082
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.886  25.841 628.125



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        0.000  -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7        0.000   0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9        0.000   0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.884  -0.892
   18        0.000   0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.018   0.885   0.893
   22       -0.000  -0.000   0.001   0.010   0.011
   23        0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28       -0.000   0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32        0.000   0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000   0.000
   34        0.000   0.004   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45        0.000   0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61        0.000   0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000   0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000  -0.000   0.000

    CHARGE:  cpu time      0.0752: real time      0.0752
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.4153: real time     54.4482
    FORNL :  cpu time      0.6438: real time      0.6438
    STRESS:  cpu time      1.9435: real time      1.9449
    FORCOR:  cpu time      0.2721: real time      0.2721
    FORHAR:  cpu time      0.0241: real time      0.0241
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.38334-18364.68001-18354.40462    -3.46224     2.14701   -12.20245
  Hartree  3586.49168  3584.81561  3586.64153    -1.60082     0.95652     3.41055
  E(xc)   -2770.20802 -2770.22882 -2770.20908    -0.00747     0.00443    -0.13560
  Local   -1465.66211 -1453.08990 -1465.80108     5.03767    -3.04267     6.83953
  n-local   724.56757   725.08359   724.62102     0.12239    -0.11297     1.55355
  augment  -572.50903  -572.90480  -572.50256     0.01758    -0.01337     1.57702
  Kinetic 15511.42516 15510.44550 15511.42551    -0.13036     0.03908    -1.47235
  Fock     -982.54621  -981.64994  -982.55759     0.05302    -0.05840    -1.79624
  -------------------------------------------------------------------------------------
  Total      37.34779    37.96332    37.38524     0.02978    -0.08038    -2.22600
  in kB      48.41849    49.21648    48.46703     0.03860    -0.10420    -2.88583
  external pressure =       48.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.190E+01 -.141E+02 -.125E+02   -.231E+01 0.139E+02 0.124E+02   0.324E+00 0.118E+00 0.598E-01   -.452E-03 0.384E-03 -.694E-06
   0.119E+02 0.955E+00 -.119E+02   -.119E+02 -.392E+00 0.118E+02   -.506E-01 -.437E+00 0.483E-01   0.110E-02 -.432E-03 0.174E-03
   0.123E+02 -.139E+02 -.199E+01   -.123E+02 0.137E+02 0.241E+01   -.515E-01 0.108E+00 -.325E+00   0.129E-02 0.200E-03 -.128E-03
   -.519E+01 -.717E+01 -.566E+01   0.521E+01 0.696E+01 0.567E+01   -.149E-01 0.156E+00 -.340E-02   0.611E-03 0.728E-04 0.201E-03
   -.374E+02 -.392E+02 -.458E+02   0.367E+02 0.392E+02 0.455E+02   0.541E+00 0.691E-01 0.252E+00   -.124E-02 -.696E-03 0.312E-03
   0.430E+02 0.400E+02 -.426E+02   -.426E+02 -.390E+02 0.424E+02   -.253E+00 -.734E+00 0.162E+00   -.653E-03 -.534E-04 0.696E-03
   0.508E+01 0.317E+01 -.509E+01   -.507E+01 -.335E+01 0.507E+01   -.106E-01 0.134E+00 0.144E-01   0.133E-02 0.455E-03 0.430E-03
   -.424E+02 -.468E+02 -.420E+02   0.417E+02 0.458E+02 0.413E+02   0.598E+00 0.725E+00 0.590E+00   -.133E-02 -.178E-03 -.572E-03
   0.118E+03 -.113E+03 -.118E+03   -.116E+03 0.112E+03 0.117E+03   -.106E+01 0.819E+00 0.108E+01   -.776E-03 -.801E-03 -.560E-03
   0.426E+02 0.400E+02 -.425E+02   -.424E+02 -.390E+02 0.423E+02   -.154E+00 -.739E+00 0.233E+00   0.806E-03 0.141E-03 -.345E-03
   0.417E+02 -.469E+02 0.419E+02   -.409E+02 0.460E+02 -.412E+02   -.580E+00 0.719E+00 -.590E+00   -.215E-03 0.273E-03 -.475E-04
   0.461E+02 -.391E+02 0.375E+02   -.458E+02 0.391E+02 -.368E+02   -.244E+00 0.666E-01 -.550E+00   0.824E-03 -.884E-03 -.318E-03
   0.559E+01 -.716E+01 0.520E+01   -.561E+01 0.695E+01 -.523E+01   0.122E-01 0.158E+00 0.246E-01   0.107E-02 0.525E-03 -.784E-04
   -.197E+02 0.247E+01 -.197E+02   0.199E+02 -.273E+01 0.200E+02   -.220E+00 0.190E+00 -.218E+00   0.689E-03 0.219E-03 0.505E-03
   0.767E+00 0.175E+02 -.192E+02   -.318E+00 -.179E+02 0.195E+02   -.339E+00 0.307E+00 -.257E+00   -.111E-02 0.388E-03 0.153E-03
   -.458E+02 -.392E+02 -.380E+02   0.454E+02 0.391E+02 0.373E+02   0.247E+00 0.673E-01 0.567E+00   0.734E-03 -.614E-03 -.490E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.116E+03   0.221E+00 -.300E+00 0.219E+00   -.954E-03 -.877E-03 0.840E-04
   0.388E+02 0.413E+02 -.389E+02   -.386E+02 -.418E+02 0.387E+02   -.148E+00 0.354E+00 0.153E+00   -.389E-03 0.178E-03 -.247E-03
   -.131E+02 -.139E+02 0.186E+01   0.130E+02 0.138E+02 -.228E+01   0.720E-01 0.114E+00 0.329E+00   0.394E-03 0.185E-03 -.625E-03
   -.118E+03 -.113E+03 0.118E+03   0.117E+03 0.112E+03 -.116E+03   0.109E+01 0.839E+00 -.106E+01   -.102E-02 -.675E-03 -.543E-03
   0.116E+03 0.116E+03 0.115E+03   -.116E+03 -.117E+03 -.115E+03   -.212E+00 -.328E+00 -.222E+00   -.113E-02 0.241E-03 -.244E-03
   0.193E+02 0.174E+02 -.581E+00   -.196E+02 -.178E+02 0.137E+00   0.254E+00 0.310E+00 0.336E+00   0.148E-02 0.865E-03 -.360E-03
   -.220E+01 -.140E+02 0.133E+02   0.263E+01 0.139E+02 -.132E+02   -.317E+00 0.115E+00 -.783E-01   -.897E-03 0.243E-03 0.326E-03
   0.378E+02 -.393E+02 0.459E+02   -.371E+02 0.393E+02 -.456E+02   -.554E+00 0.717E-01 -.242E+00   -.452E-03 -.110E-02 0.233E-03
   0.199E+02 0.237E+01 0.194E+02   -.202E+02 -.264E+01 -.197E+02   0.215E+00 0.197E+00 0.232E+00   0.151E-02 0.258E-03 0.752E-03
   -.188E+02 0.178E+02 0.247E+00   0.191E+02 -.182E+02 0.181E+00   -.274E+00 0.302E+00 -.322E+00   0.672E-03 0.426E-03 -.475E-03
   -.435E+02 0.398E+02 0.432E+02   0.433E+02 -.388E+02 -.429E+02   0.172E+00 -.727E+00 -.245E+00   0.932E-03 0.988E-04 -.188E-03
   -.383E+02 0.424E+02 0.382E+02   0.382E+02 -.429E+02 -.380E+02   0.136E+00 0.330E+00 -.136E+00   -.114E-02 0.780E-04 -.948E-04
   -.119E+02 0.113E+01 0.119E+02   0.119E+02 -.553E+00 -.118E+02   0.423E-01 -.444E+00 -.410E-01   0.602E-03 -.361E-03 0.969E-04
   -.433E+02 0.400E+02 0.433E+02   0.430E+02 -.390E+02 -.431E+02   0.241E+00 -.739E+00 -.169E+00   -.141E-02 -.528E-04 0.285E-03
   -.209E+00 0.179E+02 0.188E+02   -.213E+00 -.183E+02 -.192E+02   0.320E+00 0.302E+00 0.276E+00   -.480E-03 0.992E-03 0.379E-03
   -.472E+01 0.284E+01 0.476E+01   0.472E+01 -.302E+01 -.477E+01   -.628E-02 0.142E+00 0.736E-02   0.786E-03 0.426E-03 0.462E-03
   -.256E+00 -.379E+01 0.337E+00   0.265E+00 0.403E+01 -.349E+00   -.136E-01 -.226E+00 0.109E-01   0.593E-03 -.761E-03 -.574E-03
   -.406E+02 0.398E+02 0.520E+01   0.414E+02 -.404E+02 -.517E+01   -.691E+00 0.541E+00 -.305E-01   -.369E-03 0.829E-04 -.126E-03
   -.275E+02 -.142E+02 0.272E+02   0.274E+02 0.155E+02 -.271E+02   0.556E-01 -.105E+01 -.529E-01   0.102E-03 -.322E-03 0.457E-04
   0.409E+02 0.395E+02 -.506E+01   -.417E+02 -.401E+02 0.500E+01   0.718E+00 0.509E+00 0.573E-01   -.741E-04 -.254E-03 -.397E-03
   0.507E-01 0.199E+01 0.117E+00   -.583E-01 -.220E+01 -.105E+00   0.159E-02 0.174E+00 -.110E-01   0.779E-03 0.355E-03 -.405E-03
   -.280E+02 -.275E+02 0.103E+02   0.279E+02 0.276E+02 -.111E+02   0.481E-01 -.107E+00 0.688E+00   -.396E-03 -.194E-03 -.283E-03
   0.403E+02 -.841E+01 0.401E+02   -.412E+02 0.864E+01 -.409E+02   0.690E+00 -.197E+00 0.685E+00   0.218E-03 -.530E-03 -.184E-03
   0.641E+01 0.677E+01 0.798E+01   -.692E+01 -.659E+01 -.798E+01   0.446E+00 -.162E+00 0.119E-01   0.819E-03 0.579E-03 0.639E-03
   -.679E+01 -.131E+01 0.677E+01   0.667E+01 0.164E+01 -.668E+01   0.993E-01 -.310E+00 -.677E-01   -.435E-04 0.574E-04 0.135E-04
   -.142E+00 -.587E+01 0.280E+00   0.164E+00 0.648E+01 -.300E+00   -.192E-01 -.552E+00 0.209E-01   0.114E-02 0.775E-03 -.677E-04
   -.793E+01 0.662E+01 -.639E+01   0.789E+01 -.641E+01 0.693E+01   0.334E-01 -.182E+00 -.468E+00   0.257E-04 0.255E-03 -.138E-03
   -.403E+02 -.862E+01 -.401E+02   0.411E+02 0.888E+01 0.409E+02   -.685E+00 -.236E+00 -.667E+00   -.141E-03 -.405E-03 -.911E-04
   -.708E-01 0.462E+01 0.395E+00   0.863E-01 -.587E+01 -.396E+00   -.266E-01 0.108E+01 -.174E-02   -.677E-03 -.245E-03 -.229E-03
   0.281E+02 -.278E+02 -.105E+02   -.281E+02 0.279E+02 0.114E+02   -.262E-01 -.111E+00 -.738E+00   0.570E-04 -.647E-03 -.659E-03
   -.499E+01 0.399E+02 0.406E+02   0.495E+01 -.406E+02 -.414E+02   0.386E-01 0.536E+00 0.703E+00   -.962E-03 0.134E-03 0.359E-03
   0.853E+01 0.757E+01 0.817E+01   -.856E+01 -.835E+01 -.817E+01   0.168E-01 0.676E+00 0.900E-02   0.609E-03 0.931E-03 0.168E-03
   -.137E+01 -.808E+01 0.741E+01   0.180E+01 0.820E+01 -.741E+01   -.375E+00 -.116E+00 0.112E-01   0.534E-04 0.444E-03 -.209E-03
   -.839E-01 -.382E+01 0.338E+00   0.120E+00 0.404E+01 -.362E+00   -.448E-01 -.205E+00 0.188E-01   -.760E-03 -.580E-03 0.477E-03
   0.797E+01 0.675E+01 0.676E+01   -.794E+01 -.657E+01 -.732E+01   -.211E-01 -.169E+00 0.480E+00   0.807E-03 0.391E-03 0.113E-02
   0.214E+00 -.697E+00 0.116E+00   -.222E+00 0.784E+00 -.115E+00   -.292E-02 -.106E+00 0.914E-03   0.980E-03 0.103E-02 -.205E-03
   -.763E+01 -.830E+01 0.151E+01   0.761E+01 0.843E+01 -.194E+01   0.154E-01 -.119E+00 0.373E+00   0.373E-04 -.120E-04 0.597E-03
   0.270E+02 -.140E+02 -.274E+02   -.269E+02 0.151E+02 0.273E+02   -.742E-01 -.104E+01 0.542E-01   -.112E-03 -.337E-03 -.786E-04
   -.644E+01 0.655E+01 -.794E+01   0.700E+01 -.636E+01 0.790E+01   -.497E+00 -.181E+00 0.403E-01   0.154E-03 0.122E-03 0.149E-03
   -.836E+01 0.760E+01 -.852E+01   0.835E+01 -.838E+01 0.852E+01   0.168E-01 0.672E+00 0.775E-02   -.396E-03 0.493E-03 0.572E-06
   -.990E+01 -.275E+02 0.276E+02   0.107E+02 0.276E+02 -.276E+02   -.699E+00 -.111E+00 -.462E-01   -.765E-03 -.588E-03 0.295E-03
   0.115E+00 0.215E+01 0.194E+00   -.114E+00 -.236E+01 -.178E+00   -.110E-01 0.174E+00 -.193E-01   -.525E-03 0.867E-04 0.785E-04
   0.755E+01 -.784E+01 -.125E+01   -.754E+01 0.796E+01 0.170E+01   0.326E-02 -.102E+00 -.384E+00   0.120E-03 -.249E-03 -.355E-03
   0.516E+01 0.395E+02 -.408E+02   -.510E+01 -.401E+02 0.417E+02   -.568E-01 0.512E+00 -.705E+00   -.690E-03 -.383E-03 0.686E-03
   0.679E+01 -.992E+00 -.687E+01   -.672E+01 0.130E+01 0.679E+01   -.578E-01 -.288E+00 0.769E-01   0.382E-03 0.440E-03 -.104E-03
   0.131E+01 -.795E+01 -.769E+01   -.175E+01 0.807E+01 0.768E+01   0.379E+00 -.104E+00 0.147E-01   0.502E-03 -.380E-03 -.296E-04
   0.103E+02 -.275E+02 -.283E+02   -.111E+02 0.276E+02 0.283E+02   0.687E+00 -.104E+00 0.284E-01   -.427E-03 -.281E-03 -.470E-03
   0.141E+01 0.983E+00 -.156E+01   0.194E+00 -.276E+01 -.448E-01   -.140E+01 0.154E+01 0.140E+01   -.736E-04 -.243E-03 -.530E-03
   -.220E+01 -.196E+01 -.180E+02   0.206E+01 0.202E+01 0.181E+02   0.123E+00 -.721E-01 -.128E+00   0.258E-03 -.164E-03 -.512E-03
   -.919E-01 -.184E+02 0.379E+00   0.835E-01 0.187E+02 -.400E+00   0.620E-02 -.320E+00 0.139E-01   0.487E-03 -.258E-03 -.128E-04
   -.126E+02 -.170E+02 -.127E+02   0.120E+02 0.169E+02 0.121E+02   0.479E+00 0.471E-01 0.468E+00   -.848E-04 0.598E-04 0.147E-03
   0.205E+02 -.199E+02 -.795E+02   -.217E+02 0.210E+02 0.795E+02   0.109E+01 -.946E+00 -.139E-01   -.129E-02 -.554E-03 0.743E-03
   0.185E+02 0.135E+02 -.188E+02   -.186E+02 -.131E+02 0.189E+02   0.915E-01 -.357E+00 -.879E-01   0.209E-03 0.182E-03 0.440E-03
   -.953E+00 0.213E+01 0.576E+00   0.100E+01 -.236E+01 -.932E+00   -.517E-01 0.179E+00 0.317E+00   0.737E-03 0.203E-03 -.228E-03
   0.117E+00 -.728E+02 0.194E+00   -.116E+00 0.719E+02 -.186E+00   -.784E-03 0.777E+00 -.160E-01   -.826E-03 -.228E-03 -.557E-03
   0.800E+02 -.195E+02 -.204E+02   -.800E+02 0.206E+02 0.216E+02   0.448E-01 -.929E+00 -.108E+01   0.834E-04 -.591E-03 -.215E-03
   -.267E+00 0.171E+02 0.328E+00   0.264E+00 -.170E+02 -.333E+00   -.334E-02 -.414E-01 0.291E-02   0.768E-03 0.258E-03 -.898E-04
   0.127E+02 -.170E+02 0.125E+02   -.122E+02 0.169E+02 -.120E+02   -.449E+00 0.251E-01 -.455E+00   -.183E-03 0.118E-03 -.354E-03
   0.253E+01 -.181E+01 0.175E+02   -.244E+01 0.186E+01 -.177E+02   -.938E-01 -.685E-01 0.130E+00   0.825E-03 0.332E-04 -.256E-03
   0.533E-01 0.371E+01 0.176E+00   -.594E-01 -.436E+01 -.178E+00   -.373E-02 0.560E+00 0.548E-02   0.663E-03 0.364E-03 -.466E-04
   -.152E+02 0.170E+02 -.151E+02   0.145E+02 -.165E+02 0.143E+02   0.619E+00 -.474E+00 0.647E+00   -.698E-03 -.419E-04 -.108E-03
   0.252E+01 0.226E+01 -.189E+02   -.264E+01 -.230E+01 0.191E+02   0.107E+00 0.289E-01 -.148E+00   -.594E-03 -.270E-03 0.131E-03
   -.795E+02 -.199E+02 0.201E+02   0.795E+02 0.210E+02 -.214E+02   -.367E-01 -.945E+00 0.107E+01   -.612E-05 -.515E-03 -.492E-03
   0.424E+00 0.888E+02 -.306E+00   -.448E+00 -.901E+02 0.321E+00   0.150E-01 0.106E+01 -.117E-01   -.730E-03 0.111E-03 0.305E-03
   0.185E+02 0.244E+01 -.234E+01   -.187E+02 -.248E+01 0.248E+01   0.158E+00 0.316E-01 -.126E+00   0.302E-03 0.116E-03 -.325E-03
   -.159E+01 0.103E+01 0.136E+01   -.153E-01 -.280E+01 0.238E+00   0.140E+01 0.154E+01 -.139E+01   -.399E-03 -.357E-03 0.239E-03
   -.198E+02 -.200E+02 0.797E+02   0.210E+02 0.211E+02 -.798E+02   -.104E+01 -.941E+00 0.610E-01   -.569E-03 -.447E-03 0.233E-03
   0.151E+02 0.171E+02 0.151E+02   -.144E+02 -.166E+02 -.144E+02   -.647E+00 -.478E+00 -.606E+00   0.210E-04 0.408E-03 0.340E-03
   0.704E+00 0.212E+01 -.874E+00   -.730E+00 -.235E+01 0.123E+01   0.225E-01 0.183E+00 -.297E+00   0.895E-03 0.543E-03 -.164E-03
   0.288E-01 -.185E+02 0.259E+00   -.134E-01 0.188E+02 -.258E+00   -.244E-01 -.331E+00 0.148E-02   -.559E-03 -.204E-03 -.141E-05
   0.177E+02 -.219E+01 0.249E+01   -.179E+02 0.226E+01 -.236E+01   0.123E+00 -.820E-01 -.120E+00   0.519E-03 -.247E-03 0.541E-03
   0.543E-01 0.179E+01 0.116E+00   -.509E-01 -.172E+01 -.123E+00   -.101E-01 -.686E-01 0.460E-02   0.112E-02 0.103E-02 0.472E-03
   -.188E+02 0.245E+01 0.241E+01   0.190E+02 -.251E+01 -.255E+01   -.184E+00 0.421E-01 0.117E+00   -.291E-03 -.119E-03 -.299E-03
   -.196E+02 0.135E+02 0.191E+02   0.198E+02 -.131E+02 -.193E+02   -.149E+00 -.372E+00 0.137E+00   -.193E-03 0.320E-03 -.583E-04
   -.232E+01 0.235E+01 0.184E+02   0.247E+01 -.239E+01 -.187E+02   -.141E+00 0.247E-01 0.197E+00   -.720E-03 0.863E-04 0.187E-03
   -.180E+02 -.191E+01 -.235E+01   0.181E+02 0.197E+01 0.225E+01   -.133E+00 -.735E-01 0.873E-01   -.109E-03 -.128E-03 0.267E-03
   -.295E+00 0.172E+02 0.555E+00   0.323E+00 -.171E+02 -.554E+00   -.335E-01 -.521E-01 -.910E-02   -.985E-03 0.108E-03 0.728E-03
   -.994E+00 0.213E+01 0.114E+01   0.137E+01 -.235E+01 -.119E+01   -.330E+00 0.173E+00 0.405E-01   0.405E-03 0.186E-03 0.106E-03
   0.577E+00 0.207E+01 -.639E+00   -.934E+00 -.229E+01 0.674E+00   0.311E+00 0.174E+00 -.367E-01   -.106E-03 0.314E-03 0.206E-03
 -----------------------------------------------------------------------------------------------
   0.215E-01 -.389E+01 -.278E+00   0.103E-12 -.391E-13 0.146E-12   -.184E+00 0.120E+01 0.398E+00   0.111E-02 0.418E-05 0.648E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37352      0.01244     -0.02968         0.003653     -0.008629     -0.003110
      8.07766      2.71702     -0.03074        -0.007669      0.003021      0.000874
      8.07659      0.01242      2.67376        -0.002270     -0.006804      0.004043
      0.01305      0.02534     10.72710        -0.002248     -0.008935      0.001782
      2.69068      2.71571     -0.00077         0.008988      0.014830     -0.002116
      5.38094      5.40663     -0.00612        -0.009718     -0.006204     -0.007434
      8.05716      8.06857     10.72188        -0.002678      0.000705     -0.001886
      2.68519      0.05313      2.66746         0.008611     -0.007732      0.007749
      5.47917      2.64014      2.56821         0.001894      0.006553      0.008932
      8.05470      5.40679      2.66703         0.005652     -0.004986      0.011143
      5.38002      0.05356      5.36188         0.001663      0.004194     -0.004606
      8.04980      2.71759      5.35596        -0.007369      0.004464      0.001784
      8.05175      0.02591      8.03339        -0.006034     -0.001388     -0.004427
      0.00365      5.39270     -0.01262         0.000909      0.000885      0.009319
      2.69783      8.08576     -0.01301         0.006606     -0.005351      0.006102
      0.01687      2.71724      2.67294        -0.005460      0.009773      0.007835
      2.63403      5.48313      2.61655         0.002184      0.002900      0.009606
      5.37781      8.09242      2.66958         0.003440      0.007466      0.002718
     -0.01161      0.01259      5.35528        -0.007399     -0.007529     -0.001242
      2.58689      2.64016      5.46082         0.018979      0.012610     -0.002101
      5.43075      5.48332      5.41372        -0.000808     -0.007808      0.000556
      8.06062      8.08585      5.34965         0.000209      0.001489     -0.008800
      2.69180      0.01199      8.05926         0.010855     -0.003644     -0.005946
      5.37429      2.71758      8.03103         0.003338      0.008233     -0.007213
      8.06044      5.39363      8.04302        -0.008700     -0.008698      0.001492
      0.00351      8.08579      2.68190        -0.000715     -0.007981      0.004658
      0.01058      5.40656      5.36460        -0.005724     -0.002017     -0.008566
      2.68621      8.09299      5.36158         0.006192      0.000033     -0.002508
     -0.01192      2.71627      8.05987        -0.006754      0.008220     -0.006701
      2.68324      5.40631      8.03971         0.011459     -0.006528     -0.008821
      5.36585      8.08587      8.04413        -0.002316     -0.000997     -0.000131
      0.00694      8.06831      8.04062        -0.006708     -0.000150      0.001296
      9.39934      4.04689      4.01595         0.002146     -0.000037     -0.000144
      1.28387      6.80101      4.05697         0.008317      0.002173      0.004357
      1.30740      4.03710      6.74128         0.000255      0.006188     -0.003760
      6.78336      6.79956      3.97623        -0.004659     -0.002793     -0.007270
      9.39712      9.41488      4.01533         0.003337      0.014354     -0.000103
      1.32974      1.34197      4.04221        -0.004326     -0.001267     -0.012465
      6.76458      4.03137      6.74440        -0.004039     -0.003032     -0.001945
      9.41318      6.73131      6.69666         0.006421      0.000336      0.002694
      1.34549      9.40742      6.70231        -0.005119     -0.003573      0.004034
      9.39671      4.04784      9.38064         0.008465     -0.004955      0.004555
      1.35115      6.72955      9.36582        -0.005477      0.004852      0.000081
      1.30252      4.03033      1.28459         0.003656     -0.009159      0.002124
      4.03044      9.53426      4.01748        -0.005824      0.002247     -0.005284
      6.73760      1.34021      3.98589        -0.001238      0.013662      0.000055
      3.99050      6.80016      6.76546        -0.002199     -0.001501     -0.008341
      6.70775      9.45871      6.69004        -0.008141     -0.000405      0.000115
      9.37294      1.37041      6.69479         0.005730     -0.005149      0.002819
      4.03143      4.04590      9.38486        -0.007962      0.003698     -0.001405
      6.71240      6.73039      9.39960        -0.003119     -0.004105     -0.000851
      9.39770      9.41607      9.38076        -0.002962     -0.012667      0.003953
      1.35250      1.36784      9.40626         0.000798      0.003187     -0.000972
      6.75908      4.03913      1.28689        -0.002996     -0.004543      0.006843
      9.38053      6.72973      1.33597        -0.005995     -0.001588     -0.005575
      1.35701      9.45805      1.34010         0.003093     -0.000285      0.002513
      4.00706      1.34162      6.71722         0.000314     -0.005514      0.003438
      4.03223      9.41557      9.38159        -0.004476      0.003760     -0.004840
      6.71270      1.37099      9.35374         0.000163      0.000244      0.003738
      4.07119      6.79962      1.26515         0.010031     -0.000861      0.007279
      6.71873      9.40960      1.32856         0.002950     -0.008134     -0.006247
      9.42352      1.37093      1.33500         0.004927      0.004118     -0.002659
      4.06051      1.34028      1.30979        -0.007291      0.005980      0.001874
      6.74884      1.34794      1.29728         0.003376     -0.002413     -0.001503
      9.39908      4.04907      1.33648         0.006301     -0.004836      0.002189
      9.39850      1.36586      4.01605         0.007696      0.002545     -0.004212
      1.37234      1.38528      1.35549         0.002984      0.001539     -0.004019
      4.08795      4.01727      1.44908        -0.000767      0.008798     -0.002884
      6.71381      6.72050      1.33354         0.001138     -0.000689     -0.002302
      9.40085      9.41548      1.33031        -0.000402      0.003186     -0.000375
      4.03410      1.66533      4.01546         0.003830     -0.004263     -0.009008
      6.60405      4.01857      3.95908        -0.004974      0.007082     -0.000264
      9.39776      6.72203      4.01793         0.004579      0.003576     -0.002531
      6.69300      1.38766      6.67308        -0.000876     -0.010843      0.002902
      9.39922      4.05018      6.69403        -0.005394     -0.009022      0.001788
      9.39854      1.36396      9.38115        -0.000999      0.000351      0.004177
      1.30557      6.79329      1.29223         0.001007      0.001713     -0.001004
      4.03087      9.43770      1.33389        -0.002517      0.004755      0.008500
      1.46469      4.01884      4.07045        -0.004552      0.001420     -0.002221
      4.03387      6.78753      4.01507        -0.001734      0.006816      0.004616
      6.71200      9.43821      4.01733        -0.002128      0.000422     -0.000449
      1.31724      1.34696      6.73022        -0.000224     -0.001414      0.002232
      3.97859      4.01825      6.58818         0.001553      0.005225      0.006535
      6.75490      6.79421      6.74135        -0.004832     -0.003828     -0.000243
      9.39513      9.41642      6.69854         0.008446     -0.000881      0.008133
      4.03267      1.36590      9.37977        -0.005840     -0.001194      0.004063
      6.70960      4.04944      9.37929        -0.002635     -0.000860      0.000113
      9.39746      6.73092      9.38261         0.000932      0.008049     -0.000276
      1.35052      9.43909      4.01242         0.004263      0.001771     -0.002293
      1.34541      6.71879      6.70189         0.000647     -0.002107     -0.000174
      4.03590      9.43835      6.69540        -0.002970      0.002189      0.003458
      1.35164      4.04792      9.38212         0.001947     -0.002977      0.007309
      4.03107      6.72264      9.38328        -0.001133     -0.002992     -0.009876
      6.71606      9.41593      9.37809        -0.001033     -0.001699     -0.000311
      1.34755      9.41489      9.38433        -0.002529      0.005355     -0.004960
 -----------------------------------------------------------------------------------
    total drift:                               -0.114186     -0.657494      0.188189


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26283365 eV

  energy  without entropy=    -1021.26283365  energy(sigma->0) =    -1021.26283365

 d Force = 0.3347641E-03[-0.677E-04, 0.737E-03]  d Energy = 0.3385426E-03-0.378E-05
 d Force =-0.1320180E+00[-0.139E+00,-0.125E+00]  d Ewald  =-0.1320185E+00 0.560E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9718: real time      3.9736


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000339  1 .order   -0.000335   -0.000737    0.000068
  (g-gl).g = 0.577E-03      g.g   = 0.620E-03  gl.gl    = 0.998E-03
 g(Force)  = 0.620E-03   g(Stress)= 0.000E+00 ortho     =-0.909E-06
 gamma     =   0.57846
 trial     =   1.19007
 opt step  =   1.08993  (harmonic =   1.08993) maximal distance =0.00114148
 next E    = -1021.262833   (d E  =  -0.00034)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0269: real time      0.0804
    FEWALD:  cpu time      0.0041: real time      0.0041

 real space projection operators:
  total allocation   :      64486.62 KBytes
  max/ min on nodes  :       4794.75       3671.44

    ORTHCH:  cpu time      0.2119: real time      0.2124
     LOOP+:  cpu time    347.2146: real time    347.5974


--------------------------------------- Ionic step       55  -------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2687: real time      0.2687
    SETDIJ:  cpu time      3.7039: real time      3.7054
     EDDAV:  cpu time     25.8483: real time     25.8663
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0766: real time      0.0766
    MIXING:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time     29.8995: real time     29.9190

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.4679322E-04  (-0.3031664E-03)
 number of electron     762.0000078 magnetization      -0.0000000
 augmentation part      -16.2523417 magnetization      -0.0000330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.07881002
  -Hartree energ DENC   =    -10757.93858871
  -exchange      EXHF   =      2069.64561613
  -V(xc)+E(xc)   XCENC  =      1528.31095226
  PAW double counting   =     61012.24449289   -60404.36203182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19737499
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26278626 eV

  energy without entropy =    -1021.26278626  energy(sigma->0) =    -1021.26278626
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2781: real time      0.2961
    SETDIJ:  cpu time      3.7012: real time      3.7023
     EDDAV:  cpu time     27.2018: real time     27.2202
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.2607: real time     31.2982

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.4805053E-04  (-0.2128736E-04)
 number of electron     762.0000078 magnetization      -0.0000000
 augmentation part      -16.2523690 magnetization      -0.0000395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.07881002
  -Hartree energ DENC   =    -10757.93989412
  -exchange      EXHF   =      2069.64554863
  -V(xc)+E(xc)   XCENC  =      1528.31095931
  PAW double counting   =     61012.23656224   -60404.35421872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19593963
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26283431 eV

  energy without entropy =    -1021.26283431  energy(sigma->0) =    -1021.26283431
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2851: real time      0.2991
    SETDIJ:  cpu time      3.7020: real time      3.7038
     EDDAV:  cpu time     27.2005: real time     27.2187
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0817: real time      0.0817
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     31.2717: real time     31.3058

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.3364693E-05  (-0.1848443E-05)
 number of electron     762.0000078 magnetization      -0.0000000
 augmentation part      -16.2523587 magnetization      -0.0000403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.07881002
  -Hartree energ DENC   =    -10757.94072480
  -exchange      EXHF   =      2069.64578959
  -V(xc)+E(xc)   XCENC  =      1528.31100232
  PAW double counting   =     61012.23379404   -60404.35145515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19539166
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26283768 eV

  energy without entropy =    -1021.26283768  energy(sigma->0) =    -1021.26283768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.3084: real time      0.3231
    SETDIJ:  cpu time      3.6984: real time      3.7002
     EDDAV:  cpu time     25.2685: real time     25.2843
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.2763: real time     29.3087

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.4728372E-07  (-0.3106826E-06)
 number of electron     762.0000078 magnetization      -0.0000000
 augmentation part      -16.2523587 magnetization      -0.0000403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.07881002
  -Hartree energ DENC   =    -10757.94090694
  -exchange      EXHF   =      2069.64568902
  -V(xc)+E(xc)   XCENC  =      1528.31100229
  PAW double counting   =     61012.23216301   -60404.34985415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.19507894
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26283773 eV

  energy without entropy =    -1021.26283773  energy(sigma->0) =    -1021.26283773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6713       2 -73.6570       3 -73.6737       4 -73.6817       5 -73.7414
       6 -73.6428       7 -73.6650       8 -73.7084       9 -73.5253      10 -73.6453
      11 -73.7002      12 -73.7366      13 -73.6840      14 -73.6113      15 -73.5916
      16 -73.7412      17 -69.8305      18 -73.6497      19 -73.6748      20 -73.5260
      21 -69.8317      22 -73.5904      23 -73.6792      24 -73.7373      25 -73.6132
      26 -73.5944      27 -73.6446      28 -73.6525      29 -73.6623      30 -73.6500
      31 -73.5952      32 -73.6625      33 -61.2876      34 -61.1389      35 -61.3064
      36 -61.1373      37 -61.3739      38 -61.3270      39 -61.1702      40 -61.2245
      41 -61.2707      42 -61.3750      43 -61.2267      44 -61.1732      45 -61.2935
      46 -61.3238      47 -61.1390      48 -61.2148      49 -61.2557      50 -61.2869
      51 -61.2246      52 -61.2196      53 -61.2582      54 -61.3048      55 -61.2258
      56 -61.2164      57 -61.3234      58 -61.3757      59 -61.2537      60 -61.1367
      61 -61.2674      62 -61.2531      63 -61.3276      64 -61.4823      65 -61.2133
      66 -61.2530      67 -61.3364      68 -61.1484      69 -61.2383      70 -61.2988
      71 -61.2521      72 -61.1492      73 -61.1723      74 -61.3274      75 -61.2127
      76 -61.3259      77 -61.2827      78 -61.2093      79 -61.1477      80 -61.0239
      81 -61.2080      82 -61.4861      83 -61.1477      84 -61.2866      85 -61.2961
      86 -61.2528      87 -61.2109      88 -61.2828      89 -61.2125      90 -61.2387
      91 -61.2109      92 -61.2168      93 -61.1750      94 -61.2973      95 -61.2975



 E-fermi :   7.9399     XC(G=0):  -9.3668     alpha+bet :-16.8580

 Fermi energy:         7.9398958675

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5297      1.00000
      2     -30.3878      1.00000
      3     -30.3878      1.00000
      4     -30.3792      1.00000
      5     -30.3753      1.00000
      6     -30.3723      1.00000
      7     -30.3419      1.00000
      8     -30.3197      1.00000
      9     -30.3139      1.00000
     10     -30.3119      1.00000
     11     -30.3095      1.00000
     12     -30.3015      1.00000
     13     -30.2996      1.00000
     14     -30.2853      1.00000
     15     -30.2824      1.00000
     16     -30.2759      1.00000
     17     -30.2706      1.00000
     18     -30.2634      1.00000
     19     -30.2601      1.00000
     20     -30.2575      1.00000
     21     -30.2515      1.00000
     22     -30.2251      1.00000
     23     -30.2180      1.00000
     24     -30.2124      1.00000
     25     -30.2063      1.00000
     26     -30.1914      1.00000
     27     -30.1886      1.00000
     28     -30.1837      1.00000
     29     -30.1762      1.00000
     30     -30.1636      1.00000
     31     -28.3549      1.00000
     32     -27.9243      1.00000
     33     -16.1039      1.00000
     34     -16.0437      1.00000
     35     -16.0390      1.00000
     36     -15.7732      1.00000
     37     -15.6935      1.00000
     38     -15.6866      1.00000
     39     -15.6784      1.00000
     40     -15.4102      1.00000
     41     -15.3132      1.00000
     42     -15.2960      1.00000
     43     -15.2812      1.00000
     44     -15.2710      1.00000
     45     -15.2554      1.00000
     46     -15.2523      1.00000
     47     -15.2405      1.00000
     48     -15.2115      1.00000
     49     -15.1806      1.00000
     50     -15.1799      1.00000
     51     -15.1659      1.00000
     52     -15.1628      1.00000
     53     -15.1611      1.00000
     54     -15.1476      1.00000
     55     -15.1406      1.00000
     56     -15.1392      1.00000
     57     -15.1388      1.00000
     58     -15.1357      1.00000
     59     -15.1144      1.00000
     60     -15.1055      1.00000
     61     -15.1004      1.00000
     62     -15.0944      1.00000
     63     -15.0749      1.00000
     64     -15.0158      1.00000
     65     -15.0043      1.00000
     66     -14.9257      1.00000
     67     -14.8939      1.00000
     68     -14.8721      1.00000
     69     -14.5864      1.00000
     70     -14.4456      1.00000
     71     -14.4414      1.00000
     72     -14.4316      1.00000
     73     -14.3757      1.00000
     74     -14.3471      1.00000
     75     -14.3429      1.00000
     76     -14.3172      1.00000
     77     -14.2694      1.00000
     78     -14.2642      1.00000
     79     -14.2584      1.00000
     80     -14.2283      1.00000
     81     -13.8380      1.00000
     82     -13.2828      1.00000
     83     -13.1843      1.00000
     84     -13.1723      1.00000
     85     -13.1571      1.00000
     86     -13.1561      1.00000
     87     -13.1193      1.00000
     88     -13.1149      1.00000
     89     -12.9949      1.00000
     90     -12.7793      1.00000
     91     -12.7737      1.00000
     92     -12.7633      1.00000
     93     -12.7374      1.00000
     94     -12.7356      1.00000
     95     -12.3362      1.00000
     96     -12.0691      1.00000
     97     -12.0637      1.00000
     98     -12.0402      1.00000
     99     -12.0390      1.00000
    100     -12.0357      1.00000
    101     -12.0346      1.00000
    102     -12.0019      1.00000
    103     -11.9805      1.00000
    104     -11.9666      1.00000
    105     -11.9496      1.00000
    106     -11.8978      1.00000
    107     -11.8764      1.00000
    108     -11.7089      1.00000
    109     -11.7014      1.00000
    110     -11.6971      1.00000
    111     -11.6896      1.00000
    112     -11.6783      1.00000
    113     -11.6711      1.00000
    114     -11.6615      1.00000
    115     -11.6601      1.00000
    116     -11.6599      1.00000
    117     -11.6477      1.00000
    118     -11.6376      1.00000
    119     -11.6233      1.00000
    120     -11.6212      1.00000
    121     -11.6140      1.00000
    122     -11.6135      1.00000
    123     -11.6070      1.00000
    124     -11.6049      1.00000
    125     -11.6013      1.00000
    126     -11.5944      1.00000
    127     -11.5938      1.00000
    128     -11.5914      1.00000
    129     -11.5909      1.00000
    130     -11.5878      1.00000
    131     -11.5795      1.00000
    132     -11.5640      1.00000
    133     -11.5605      1.00000
    134     -11.3978      1.00000
    135     -11.3833      1.00000
    136     -11.3478      1.00000
    137     -11.3262      1.00000
    138     -11.0427      1.00000
    139     -10.9960      1.00000
    140     -10.9305      1.00000
    141     -10.9274      1.00000
    142     -10.6881      1.00000
    143     -10.3777      1.00000
    144     -10.0799      1.00000
    145     -10.0705      1.00000
    146     -10.0532      1.00000
    147     -10.0286      1.00000
    148     -10.0140      1.00000
    149      -9.9842      1.00000
    150      -9.9593      1.00000
    151      -9.9369      1.00000
    152      -9.9320      1.00000
    153      -9.9115      1.00000
    154      -9.8476      1.00000
    155      -9.6521      1.00000
    156      -9.6085      1.00000
    157      -9.5735      1.00000
    158      -9.5688      1.00000
    159      -9.5582      1.00000
    160      -9.5206      1.00000
    161      -9.5081      1.00000
    162      -9.4989      1.00000
    163      -9.4932      1.00000
    164      -9.4419      1.00000
    165      -9.4311      1.00000
    166      -9.4301      1.00000
    167      -9.4205      1.00000
    168      -9.3701      1.00000
    169      -9.3646      1.00000
    170      -9.3536      1.00000
    171      -9.2943      1.00000
    172      -9.2886      1.00000
    173      -9.2723      1.00000
    174      -9.2501      1.00000
    175      -9.2404      1.00000
    176      -9.2287      1.00000
    177      -9.2131      1.00000
    178      -9.1649      1.00000
    179      -9.0245      1.00000
    180      -9.0176      1.00000
    181      -9.0109      1.00000
    182      -8.8724      1.00000
    183      -8.8710      1.00000
    184      -8.7858      1.00000
    185      -8.6080      1.00000
    186      -8.4295      1.00000
    187      -8.4111      1.00000
    188      -8.4103      1.00000
    189      -7.7808      1.00000
    190      -7.6767      1.00000
    191      -7.6679      1.00000
    192       0.2617      1.00000
    193       0.2632      1.00000
    194       0.2683      1.00000
    195       0.2690      1.00000
    196       0.2755      1.00000
    197       0.2855      1.00000
    198       1.1712      1.00000
    199       1.1917      1.00000
    200       1.1931      1.00000
    201       1.2007      1.00000
    202       1.2172      1.00000
    203       1.2512      1.00000
    204       1.2517      1.00000
    205       1.2546      1.00000
    206       1.2609      1.00000
    207       1.2612      1.00000
    208       1.2885      1.00000
    209       1.3248      1.00000
    210       1.3259      1.00000
    211       1.3332      1.00000
    212       1.3436      1.00000
    213       1.3443      1.00000
    214       1.3528      1.00000
    215       1.3590      1.00000
    216       1.3741      1.00000
    217       1.3748      1.00000
    218       1.3868      1.00000
    219       1.4046      1.00000
    220       1.4237      1.00000
    221       1.4588      1.00000
    222       1.4627      1.00000
    223       1.4684      1.00000
    224       1.5876      1.00000
    225       1.5943      1.00000
    226       1.6047      1.00000
    227       1.6298      1.00000
    228       1.6308      1.00000
    229       1.6364      1.00000
    230       1.6401      1.00000
    231       1.6463      1.00000
    232       1.6764      1.00000
    233       1.6773      1.00000
    234       1.6832      1.00000
    235       1.6856      1.00000
    236       1.6949      1.00000
    237       1.6965      1.00000
    238       1.7183      1.00000
    239       1.7217      1.00000
    240       1.7245      1.00000
    241       1.7266      1.00000
    242       1.7446      1.00000
    243       1.7465      1.00000
    244       1.7914      1.00000
    245       1.8179      1.00000
    246       1.8229      1.00000
    247       1.8613      1.00000
    248       1.8716      1.00000
    249       1.8989      1.00000
    250       1.9139      1.00000
    251       1.9808      1.00000
    252       1.9872      1.00000
    253       2.0108      1.00000
    254       2.0156      1.00000
    255       2.0298      1.00000
    256       2.0397      1.00000
    257       2.0973      1.00000
    258       2.1066      1.00000
    259       2.1294      1.00000
    260       2.1538      1.00000
    261       2.1874      1.00000
    262       2.1914      1.00000
    263       2.2419      1.00000
    264       2.2523      1.00000
    265       2.2564      1.00000
    266       2.4907      1.00000
    267       2.4989      1.00000
    268       2.5075      1.00000
    269       2.5114      1.00000
    270       2.5170      1.00000
    271       2.5198      1.00000
    272       2.5418      1.00000
    273       2.5511      1.00000
    274       2.5653      1.00000
    275       2.6666      1.00000
    276       2.6883      1.00000
    277       2.6981      1.00000
    278       2.8851      1.00000
    279       2.9618      1.00000
    280       2.9761      1.00000
    281       2.9769      1.00000
    282       3.0043      1.00000
    283       3.0213      1.00000
    284       3.0350      1.00000
    285       3.0474      1.00000
    286       3.0736      1.00000
    287       3.0858      1.00000
    288       3.1161      1.00000
    289       3.1339      1.00000
    290       3.1344      1.00000
    291       3.1644      1.00000
    292       3.1848      1.00000
    293       3.1939      1.00000
    294       3.2008      1.00000
    295       3.2189      1.00000
    296       3.2377      1.00000
    297       3.2406      1.00000
    298       3.2727      1.00000
    299       3.2790      1.00000
    300       3.2855      1.00000
    301       3.3014      1.00000
    302       3.3098      1.00000
    303       3.3117      1.00000
    304       3.3260      1.00000
    305       3.3287      1.00000
    306       3.3359      1.00000
    307       3.3396      1.00000
    308       3.3634      1.00000
    309       3.3664      1.00000
    310       3.3797      1.00000
    311       3.3830      1.00000
    312       3.3880      1.00000
    313       3.4463      1.00000
    314       3.4523      1.00000
    315       3.4621      1.00000
    316       3.4627      1.00000
    317       3.4708      1.00000
    318       3.5224      1.00000
    319       3.5241      1.00000
    320       3.5343      1.00000
    321       3.5552      1.00000
    322       3.5806      1.00000
    323       3.6042      1.00000
    324       3.6147      1.00000
    325       3.6256      1.00000
    326       3.6303      1.00000
    327       3.6714      1.00000
    328       3.7104      1.00000
    329       3.7264      1.00000
    330       3.7376      1.00000
    331       3.7547      1.00000
    332       3.7929      1.00000
    333       3.7936      1.00000
    334       3.7991      1.00000
    335       3.8431      1.00000
    336       3.8467      1.00000
    337       3.8499      1.00000
    338       3.8715      1.00000
    339       3.8778      1.00000
    340       3.8805      1.00000
    341       3.8839      1.00000
    342       3.9054      1.00000
    343       3.9069      1.00000
    344       3.9074      1.00000
    345       3.9100      1.00000
    346       3.9129      1.00000
    347       3.9371      1.00000
    348       3.9474      1.00000
    349       3.9486      1.00000
    350       3.9848      1.00000
    351       4.0006      1.00000
    352       4.0042      1.00000
    353       4.0151      1.00000
    354       4.0964      1.00000
    355       4.1052      1.00000
    356       4.1087      1.00000
    357       4.3187      1.00000
    358       4.3627      1.00000
    359       4.3943      1.00000
    360       4.4051      1.00000
    361       4.4060      1.00000
    362       4.4214      1.00000
    363       4.4420      1.00000
    364       4.4500      1.00000
    365       4.4640      1.00000
    366       4.4682      1.00000
    367       4.4692      1.00000
    368       4.4837      1.00000
    369       4.6437      1.00000
    370       4.6451      1.00000
    371       4.6533      1.00000
    372       4.7083      1.00000
    373       4.7272      1.00000
    374       4.7287      1.00000
    375       4.7295      1.00000
    376       4.7429      1.00000
    377       4.7622      1.00000
    378       4.7764      1.00000
    379       4.7804      1.00000
    380       4.7895      1.00000
    381       7.7044      1.00000
    382       8.4643      0.00000
    383       8.4670      0.00000
    384       8.4817      0.00000
    385       8.4938      0.00000
    386       8.5501      0.00000
    387       8.5640      0.00000
    388       8.5647      0.00000
    389       8.5703      0.00000
    390       8.5711      0.00000
    391       8.5880      0.00000
    392       8.6211      0.00000
    393       8.6294      0.00000
    394       8.6387      0.00000
    395       8.6423      0.00000
    396       8.6426      0.00000
    397       8.6486      0.00000
    398       8.6528      0.00000
    399       8.6530      0.00000
    400       8.6539      0.00000
    401       8.6553      0.00000
    402       8.6589      0.00000
    403       8.6742      0.00000
    404       8.6782      0.00000
    405       8.6806      0.00000
    406       8.6829      0.00000
    407       8.6957      0.00000
    408       8.7029      0.00000
    409       8.7126      0.00000
    410       8.7143      0.00000
    411       8.7382      0.00000
    412       8.7455      0.00000
    413       8.7568      0.00000
    414       8.7628      0.00000
    415       8.7688      0.00000
    416       8.7702      0.00000
    417       8.7712      0.00000
    418       8.7738      0.00000
    419       8.7764      0.00000
    420       8.7776      0.00000
    421       8.7814      0.00000
    422       8.7841      0.00000
    423       8.7847      0.00000
    424       8.7852      0.00000
    425       8.7881      0.00000
    426       8.7892      0.00000
    427       8.7911      0.00000
    428       8.7921      0.00000
    429       8.7941      0.00000
    430       8.8013      0.00000
    431       8.8082      0.00000
    432       8.8130      0.00000
    433       8.8205      0.00000
    434       8.8218      0.00000
    435       8.8239      0.00000
    436       8.8314      0.00000
    437       8.8390      0.00000
    438       8.8444      0.00000
    439       8.8557      0.00000
    440       8.8562      0.00000
    441       8.8654      0.00000
    442       8.8656      0.00000
    443       8.8721      0.00000
    444       8.8798      0.00000
    445       8.8803      0.00000
    446       8.8866      0.00000
    447       8.8868      0.00000
    448       8.8870      0.00000
    449       8.8958      0.00000
    450       8.9032      0.00000
    451       8.9036      0.00000
    452       8.9294      0.00000
    453       8.9362      0.00000
    454       8.9506      0.00000
    455       8.9512      0.00000
    456       8.9611      0.00000
    457       8.9625      0.00000
    458       8.9662      0.00000
    459       8.9712      0.00000
    460       8.9747      0.00000
    461       8.9770      0.00000
    462       8.9785      0.00000
    463       8.9819      0.00000
    464       8.9839      0.00000
 Fermi energy:         7.9398958675

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5297      1.00000
      2     -30.3879      1.00000
      3     -30.3878      1.00000
      4     -30.3793      1.00000
      5     -30.3753      1.00000
      6     -30.3723      1.00000
      7     -30.3419      1.00000
      8     -30.3198      1.00000
      9     -30.3140      1.00000
     10     -30.3119      1.00000
     11     -30.3093      1.00000
     12     -30.3014      1.00000
     13     -30.2995      1.00000
     14     -30.2853      1.00000
     15     -30.2824      1.00000
     16     -30.2759      1.00000
     17     -30.2704      1.00000
     18     -30.2630      1.00000
     19     -30.2608      1.00000
     20     -30.2575      1.00000
     21     -30.2515      1.00000
     22     -30.2252      1.00000
     23     -30.2181      1.00000
     24     -30.2124      1.00000
     25     -30.2062      1.00000
     26     -30.1912      1.00000
     27     -30.1885      1.00000
     28     -30.1839      1.00000
     29     -30.1764      1.00000
     30     -30.1635      1.00000
     31     -28.3527      1.00000
     32     -27.9260      1.00000
     33     -16.1039      1.00000
     34     -16.0437      1.00000
     35     -16.0390      1.00000
     36     -15.7732      1.00000
     37     -15.6935      1.00000
     38     -15.6866      1.00000
     39     -15.6784      1.00000
     40     -15.4102      1.00000
     41     -15.3132      1.00000
     42     -15.2960      1.00000
     43     -15.2812      1.00000
     44     -15.2710      1.00000
     45     -15.2555      1.00000
     46     -15.2521      1.00000
     47     -15.2405      1.00000
     48     -15.2115      1.00000
     49     -15.1806      1.00000
     50     -15.1799      1.00000
     51     -15.1659      1.00000
     52     -15.1629      1.00000
     53     -15.1611      1.00000
     54     -15.1476      1.00000
     55     -15.1406      1.00000
     56     -15.1392      1.00000
     57     -15.1388      1.00000
     58     -15.1357      1.00000
     59     -15.1144      1.00000
     60     -15.1055      1.00000
     61     -15.1004      1.00000
     62     -15.0944      1.00000
     63     -15.0750      1.00000
     64     -15.0158      1.00000
     65     -15.0042      1.00000
     66     -14.9254      1.00000
     67     -14.8942      1.00000
     68     -14.8721      1.00000
     69     -14.5864      1.00000
     70     -14.4456      1.00000
     71     -14.4414      1.00000
     72     -14.4316      1.00000
     73     -14.3757      1.00000
     74     -14.3470      1.00000
     75     -14.3429      1.00000
     76     -14.3173      1.00000
     77     -14.2689      1.00000
     78     -14.2641      1.00000
     79     -14.2587      1.00000
     80     -14.2285      1.00000
     81     -13.8380      1.00000
     82     -13.2828      1.00000
     83     -13.1843      1.00000
     84     -13.1723      1.00000
     85     -13.1567      1.00000
     86     -13.1564      1.00000
     87     -13.1193      1.00000
     88     -13.1149      1.00000
     89     -12.9949      1.00000
     90     -12.7793      1.00000
     91     -12.7739      1.00000
     92     -12.7630      1.00000
     93     -12.7374      1.00000
     94     -12.7356      1.00000
     95     -12.3363      1.00000
     96     -12.0691      1.00000
     97     -12.0637      1.00000
     98     -12.0401      1.00000
     99     -12.0392      1.00000
    100     -12.0356      1.00000
    101     -12.0346      1.00000
    102     -12.0019      1.00000
    103     -11.9806      1.00000
    104     -11.9667      1.00000
    105     -11.9495      1.00000
    106     -11.8977      1.00000
    107     -11.8764      1.00000
    108     -11.7089      1.00000
    109     -11.7014      1.00000
    110     -11.6971      1.00000
    111     -11.6897      1.00000
    112     -11.6783      1.00000
    113     -11.6711      1.00000
    114     -11.6618      1.00000
    115     -11.6598      1.00000
    116     -11.6598      1.00000
    117     -11.6477      1.00000
    118     -11.6376      1.00000
    119     -11.6233      1.00000
    120     -11.6212      1.00000
    121     -11.6141      1.00000
    122     -11.6135      1.00000
    123     -11.6069      1.00000
    124     -11.6051      1.00000
    125     -11.6012      1.00000
    126     -11.5942      1.00000
    127     -11.5939      1.00000
    128     -11.5914      1.00000
    129     -11.5909      1.00000
    130     -11.5879      1.00000
    131     -11.5795      1.00000
    132     -11.5640      1.00000
    133     -11.5605      1.00000
    134     -11.3978      1.00000
    135     -11.3833      1.00000
    136     -11.3478      1.00000
    137     -11.3262      1.00000
    138     -11.0432      1.00000
    139     -10.9975      1.00000
    140     -10.9299      1.00000
    141     -10.9256      1.00000
    142     -10.6880      1.00000
    143     -10.3774      1.00000
    144     -10.0799      1.00000
    145     -10.0705      1.00000
    146     -10.0533      1.00000
    147     -10.0286      1.00000
    148     -10.0141      1.00000
    149      -9.9845      1.00000
    150      -9.9616      1.00000
    151      -9.9348      1.00000
    152      -9.9341      1.00000
    153      -9.9090      1.00000
    154      -9.8472      1.00000
    155      -9.6521      1.00000
    156      -9.6085      1.00000
    157      -9.5721      1.00000
    158      -9.5688      1.00000
    159      -9.5599      1.00000
    160      -9.5206      1.00000
    161      -9.5079      1.00000
    162      -9.4989      1.00000
    163      -9.4933      1.00000
    164      -9.4418      1.00000
    165      -9.4316      1.00000
    166      -9.4300      1.00000
    167      -9.4201      1.00000
    168      -9.3700      1.00000
    169      -9.3645      1.00000
    170      -9.3536      1.00000
    171      -9.2952      1.00000
    172      -9.2876      1.00000
    173      -9.2723      1.00000
    174      -9.2506      1.00000
    175      -9.2404      1.00000
    176      -9.2280      1.00000
    177      -9.2130      1.00000
    178      -9.1648      1.00000
    179      -9.0237      1.00000
    180      -9.0164      1.00000
    181      -9.0105      1.00000
    182      -8.8733      1.00000
    183      -8.8711      1.00000
    184      -8.7860      1.00000
    185      -8.6085      1.00000
    186      -8.4289      1.00000
    187      -8.4121      1.00000
    188      -8.4108      1.00000
    189      -7.7809      1.00000
    190      -7.6770      1.00000
    191      -7.6679      1.00000
    192       0.2617      1.00000
    193       0.2632      1.00000
    194       0.2683      1.00000
    195       0.2690      1.00000
    196       0.2755      1.00000
    197       0.2855      1.00000
    198       1.1713      1.00000
    199       1.1920      1.00000
    200       1.1929      1.00000
    201       1.2007      1.00000
    202       1.2172      1.00000
    203       1.2512      1.00000
    204       1.2518      1.00000
    205       1.2546      1.00000
    206       1.2609      1.00000
    207       1.2611      1.00000
    208       1.2885      1.00000
    209       1.3248      1.00000
    210       1.3259      1.00000
    211       1.3332      1.00000
    212       1.3437      1.00000
    213       1.3443      1.00000
    214       1.3528      1.00000
    215       1.3591      1.00000
    216       1.3741      1.00000
    217       1.3748      1.00000
    218       1.3868      1.00000
    219       1.4046      1.00000
    220       1.4236      1.00000
    221       1.4589      1.00000
    222       1.4628      1.00000
    223       1.4683      1.00000
    224       1.5876      1.00000
    225       1.5943      1.00000
    226       1.6047      1.00000
    227       1.6296      1.00000
    228       1.6312      1.00000
    229       1.6366      1.00000
    230       1.6397      1.00000
    231       1.6463      1.00000
    232       1.6764      1.00000
    233       1.6772      1.00000
    234       1.6834      1.00000
    235       1.6856      1.00000
    236       1.6949      1.00000
    237       1.6965      1.00000
    238       1.7183      1.00000
    239       1.7216      1.00000
    240       1.7247      1.00000
    241       1.7266      1.00000
    242       1.7446      1.00000
    243       1.7465      1.00000
    244       1.7914      1.00000
    245       1.8179      1.00000
    246       1.8229      1.00000
    247       1.8610      1.00000
    248       1.8719      1.00000
    249       1.8990      1.00000
    250       1.9139      1.00000
    251       1.9808      1.00000
    252       1.9872      1.00000
    253       2.0108      1.00000
    254       2.0156      1.00000
    255       2.0298      1.00000
    256       2.0397      1.00000
    257       2.0973      1.00000
    258       2.1065      1.00000
    259       2.1294      1.00000
    260       2.1538      1.00000
    261       2.1874      1.00000
    262       2.1914      1.00000
    263       2.2419      1.00000
    264       2.2524      1.00000
    265       2.2564      1.00000
    266       2.4907      1.00000
    267       2.4989      1.00000
    268       2.5077      1.00000
    269       2.5114      1.00000
    270       2.5168      1.00000
    271       2.5198      1.00000
    272       2.5418      1.00000
    273       2.5512      1.00000
    274       2.5654      1.00000
    275       2.6666      1.00000
    276       2.6885      1.00000
    277       2.6979      1.00000
    278       2.8852      1.00000
    279       2.9618      1.00000
    280       2.9761      1.00000
    281       2.9769      1.00000
    282       3.0043      1.00000
    283       3.0213      1.00000
    284       3.0350      1.00000
    285       3.0474      1.00000
    286       3.0736      1.00000
    287       3.0858      1.00000
    288       3.1162      1.00000
    289       3.1339      1.00000
    290       3.1344      1.00000
    291       3.1644      1.00000
    292       3.1848      1.00000
    293       3.1939      1.00000
    294       3.2009      1.00000
    295       3.2189      1.00000
    296       3.2384      1.00000
    297       3.2399      1.00000
    298       3.2728      1.00000
    299       3.2789      1.00000
    300       3.2855      1.00000
    301       3.3015      1.00000
    302       3.3102      1.00000
    303       3.3112      1.00000
    304       3.3260      1.00000
    305       3.3286      1.00000
    306       3.3360      1.00000
    307       3.3397      1.00000
    308       3.3634      1.00000
    309       3.3665      1.00000
    310       3.3795      1.00000
    311       3.3830      1.00000
    312       3.3880      1.00000
    313       3.4464      1.00000
    314       3.4523      1.00000
    315       3.4624      1.00000
    316       3.4626      1.00000
    317       3.4705      1.00000
    318       3.5223      1.00000
    319       3.5242      1.00000
    320       3.5344      1.00000
    321       3.5552      1.00000
    322       3.5806      1.00000
    323       3.6043      1.00000
    324       3.6147      1.00000
    325       3.6254      1.00000
    326       3.6303      1.00000
    327       3.6715      1.00000
    328       3.7104      1.00000
    329       3.7266      1.00000
    330       3.7373      1.00000
    331       3.7547      1.00000
    332       3.7933      1.00000
    333       3.7933      1.00000
    334       3.7991      1.00000
    335       3.8430      1.00000
    336       3.8466      1.00000
    337       3.8500      1.00000
    338       3.8714      1.00000
    339       3.8778      1.00000
    340       3.8804      1.00000
    341       3.8840      1.00000
    342       3.9050      1.00000
    343       3.9070      1.00000
    344       3.9072      1.00000
    345       3.9104      1.00000
    346       3.9129      1.00000
    347       3.9371      1.00000
    348       3.9474      1.00000
    349       3.9487      1.00000
    350       3.9848      1.00000
    351       4.0007      1.00000
    352       4.0042      1.00000
    353       4.0151      1.00000
    354       4.0964      1.00000
    355       4.1055      1.00000
    356       4.1084      1.00000
    357       4.3187      1.00000
    358       4.3627      1.00000
    359       4.3943      1.00000
    360       4.4052      1.00000
    361       4.4060      1.00000
    362       4.4214      1.00000
    363       4.4420      1.00000
    364       4.4500      1.00000
    365       4.4642      1.00000
    366       4.4682      1.00000
    367       4.4690      1.00000
    368       4.4837      1.00000
    369       4.6437      1.00000
    370       4.6452      1.00000
    371       4.6532      1.00000
    372       4.7083      1.00000
    373       4.7268      1.00000
    374       4.7287      1.00000
    375       4.7300      1.00000
    376       4.7429      1.00000
    377       4.7622      1.00000
    378       4.7756      1.00000
    379       4.7813      1.00000
    380       4.7895      1.00000
    381       7.7090      1.00000
    382       8.4643      0.00000
    383       8.4669      0.00000
    384       8.4817      0.00000
    385       8.4937      0.00000
    386       8.5499      0.00000
    387       8.5642      0.00000
    388       8.5648      0.00000
    389       8.5699      0.00000
    390       8.5706      0.00000
    391       8.5879      0.00000
    392       8.6211      0.00000
    393       8.6294      0.00000
    394       8.6384      0.00000
    395       8.6424      0.00000
    396       8.6428      0.00000
    397       8.6486      0.00000
    398       8.6524      0.00000
    399       8.6529      0.00000
    400       8.6546      0.00000
    401       8.6550      0.00000
    402       8.6586      0.00000
    403       8.6752      0.00000
    404       8.6768      0.00000
    405       8.6805      0.00000
    406       8.6830      0.00000
    407       8.6956      0.00000
    408       8.7028      0.00000
    409       8.7116      0.00000
    410       8.7155      0.00000
    411       8.7382      0.00000
    412       8.7458      0.00000
    413       8.7564      0.00000
    414       8.7628      0.00000
    415       8.7688      0.00000
    416       8.7702      0.00000
    417       8.7712      0.00000
    418       8.7735      0.00000
    419       8.7763      0.00000
    420       8.7775      0.00000
    421       8.7813      0.00000
    422       8.7840      0.00000
    423       8.7848      0.00000
    424       8.7854      0.00000
    425       8.7883      0.00000
    426       8.7892      0.00000
    427       8.7911      0.00000
    428       8.7922      0.00000
    429       8.7940      0.00000
    430       8.8012      0.00000
    431       8.8081      0.00000
    432       8.8130      0.00000
    433       8.8208      0.00000
    434       8.8214      0.00000
    435       8.8240      0.00000
    436       8.8314      0.00000
    437       8.8391      0.00000
    438       8.8444      0.00000
    439       8.8556      0.00000
    440       8.8559      0.00000
    441       8.8653      0.00000
    442       8.8658      0.00000
    443       8.8721      0.00000
    444       8.8798      0.00000
    445       8.8804      0.00000
    446       8.8862      0.00000
    447       8.8869      0.00000
    448       8.8870      0.00000
    449       8.8958      0.00000
    450       8.9034      0.00000
    451       8.9036      0.00000
    452       8.9293      0.00000
    453       8.9362      0.00000
    454       8.9506      0.00000
    455       8.9512      0.00000
    456       8.9611      0.00000
    457       8.9625      0.00000
    458       8.9661      0.00000
    459       8.9712      0.00000
    460       8.9746      0.00000
    461       8.9770      0.00000
    462       8.9780      0.00000
    463       8.9823      0.00000
    464       8.9865      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.758 -16.334   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.334   8.078  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.001  10.596  -0.002  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.002  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.000  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.000  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.001
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.001   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004   0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003   0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.758 -16.334   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.334   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.001  10.596  -0.002  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.002  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.000  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.000  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.001
  0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.000   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.001   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.001  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.003   0.001   0.010  -0.001  -0.000  -0.003  -0.011   0.013   0.001  -0.011   0.001  -0.002   0.003   0.000
  0.000   0.003   2.060   0.001  -0.000  -0.082  -0.000   0.000   0.005   0.003   0.001   0.001   0.001  -0.000   0.000   0.000
  0.000   0.001   0.001   2.060  -0.000  -0.000  -0.083   0.000   0.001   0.003  -0.002   0.006  -0.001   0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.083   0.000   0.000   0.018  -0.000  -0.000  -0.001   0.001  -0.003   0.000  -0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.011   0.005   0.001   0.002  -0.003  -0.000  -0.001   0.769  -0.009   0.001   0.015   0.003   0.151  -0.002   0.000
  0.000   0.013   0.003   0.003   0.000  -0.001  -0.001  -0.000  -0.009   0.767  -0.001  -0.010  -0.002  -0.002   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.001  -0.001   0.265  -0.005  -0.001   0.000  -0.000   0.047
  0.000  -0.011   0.001   0.006   0.000  -0.000  -0.003  -0.000   0.015  -0.010  -0.005   0.770   0.001   0.004  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.003  -0.002  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.151  -0.002   0.000   0.004   0.001   0.031  -0.000   0.000
  0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.002   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.002   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.004  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.047   0.000  -0.000  -0.000
  0.000   0.031   0.253   0.007  -0.004  -0.162  -0.005   0.002   0.037   0.010  -0.004  -0.011   0.014   0.007   0.001  -0.000
 -0.000   0.012  -0.006  -0.007   0.010   0.005   0.007  -0.014   0.033   0.099   0.012   0.048  -0.019   0.006   0.020   0.002
 -0.002   0.021   0.190  -0.007   0.001  -0.125  -0.003   0.002   0.030  -0.017   0.016   0.014   0.002   0.005  -0.004   0.002
  0.002  -0.028  -0.005  -0.314   0.001   0.008   0.204  -0.001   0.001  -0.008   0.012  -0.044   0.006   0.000  -0.001   0.002
 -0.001   0.042   0.001  -0.015   0.189   0.002   0.007  -0.126   0.018   0.014   0.031  -0.018   0.003   0.004   0.003   0.006
  0.004  -0.006   0.007   0.007  -0.005   0.001  -0.001   0.000  -0.016   0.020   0.003   0.005   0.009  -0.004   0.004   0.000
 -0.000  -0.044   0.011   0.001  -0.240  -0.006  -0.002   0.161   0.003  -0.017   0.007  -0.015   0.022   0.001  -0.003   0.001
 -0.000  -0.034  -0.320  -0.008   0.006   0.185   0.006  -0.002  -0.042  -0.012   0.004   0.011  -0.016  -0.007  -0.002   0.001
  0.000  -0.013   0.009   0.011  -0.013  -0.006  -0.008   0.016  -0.036  -0.110  -0.014  -0.054   0.021  -0.007  -0.022  -0.003
  0.002  -0.024  -0.241   0.007   0.000   0.143   0.003  -0.002  -0.034   0.018  -0.018  -0.015  -0.003  -0.006   0.004  -0.003
 -0.002   0.032   0.006   0.397  -0.003  -0.009  -0.233   0.001  -0.001   0.009  -0.014   0.050  -0.007  -0.000   0.001  -0.002
  0.001  -0.047   0.001   0.019  -0.240  -0.002  -0.008   0.143  -0.020  -0.016  -0.035   0.019  -0.004  -0.004  -0.003  -0.006
 -0.004   0.006  -0.007  -0.008   0.005  -0.001   0.001  -0.000   0.018  -0.022  -0.004  -0.005  -0.010   0.004  -0.004  -0.000
 -0.000   0.050  -0.015  -0.003   0.306   0.007   0.003  -0.183  -0.003   0.018  -0.007   0.017  -0.025  -0.001   0.004  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.950   0.784   9.613
    2        2.032   5.847   0.951   0.785   9.616
    3        2.032   5.847   0.949   0.784   9.612
    4        2.031   5.846   0.941   0.780   9.598
    5        2.030   5.844   0.929   0.773   9.576
    6        2.031   5.845   0.939   0.779   9.594
    7        2.031   5.846   0.941   0.780   9.597
    8        2.031   5.843   0.939   0.780   9.594
    9        2.042   5.840   1.025   0.813   9.719
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.940   0.780   9.595
   12        2.030   5.844   0.929   0.774   9.576
   13        2.031   5.846   0.940   0.779   9.597
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.948   0.786   9.614
   16        2.030   5.844   0.929   0.773   9.576
   17        2.073   5.814   0.737   1.178   9.801
   18        2.030   5.845   0.935   0.776   9.586
   19        2.032   5.847   0.949   0.784   9.612
   20        2.042   5.840   1.024   0.813   9.718
   21        2.073   5.814   0.736   1.178   9.800
   22        2.032   5.847   0.948   0.786   9.614
   23        2.032   5.847   0.948   0.783   9.611
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.847   0.946   0.785   9.609
   26        2.032   5.847   0.948   0.786   9.613
   27        2.031   5.845   0.939   0.779   9.594
   28        2.030   5.845   0.935   0.776   9.586
   29        2.032   5.847   0.951   0.785   9.615
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.847   0.948   0.786   9.613
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.092
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.087
   39        1.577   3.512   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.084
   44        1.577   3.513   0.000   0.000   5.090
   45        1.576   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.086
   47        1.577   3.515   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.501   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.504   0.000   0.000   5.081
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.084
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.080
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.497   0.000   0.000   5.071
   73        1.576   3.506   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.578   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.081
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.496   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.080
   87        1.577   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.505   0.000   0.000   5.082
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.886  25.841 628.125



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7        0.000   0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9        0.000   0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.884  -0.892
   18        0.000   0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.018   0.885   0.893
   22       -0.000  -0.000   0.001   0.010   0.011
   23        0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28       -0.000   0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32        0.000   0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000   0.000
   34        0.000   0.004   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45        0.000   0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61       -0.000   0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69        0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000   0.000
   77        0.001   0.010   0.000   0.000   0.010
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90       -0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000  -0.000   0.000

    CHARGE:  cpu time      0.0755: real time      0.0755
    FORLOC:  cpu time      0.0145: real time      0.0145
    FORHF :  cpu time     55.4572: real time     55.4883
    FORNL :  cpu time      0.6445: real time      0.6450
    STRESS:  cpu time      1.9462: real time      1.9480
    FORCOR:  cpu time      0.2714: real time      0.2722
    FORHAR:  cpu time      0.0243: real time      0.0243
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.39339-18364.68829-18354.39796    -3.53161     2.24390   -12.23886
  Hartree  3586.48030  3584.80882  3586.65334    -1.62579     1.00134     3.38914
  E(xc)   -2770.20805 -2770.22886 -2770.20914    -0.00764     0.00459    -0.13565
  Local   -1465.64085 -1453.07472 -1465.81953     5.13283    -3.18593     6.89759
  n-local   724.57394   725.08944   724.62122     0.12255    -0.11382     1.55269
  augment  -572.50838  -572.90447  -572.50207     0.01801    -0.01312     1.57707
  Kinetic 15511.42428 15510.44452 15511.42401    -0.13324     0.04214    -1.47299
  Fock     -982.54821  -981.65229  -982.55857     0.05553    -0.05996    -1.79514
  -------------------------------------------------------------------------------------
  Total      37.35173    37.96624    37.38339     0.03066    -0.08086    -2.22615
  in kB      48.42360    49.22026    48.46464     0.03974    -0.10483    -2.88603
  external pressure =       48.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.194E+01 -.141E+02 -.125E+02   -.235E+01 0.139E+02 0.124E+02   0.323E+00 0.118E+00 0.593E-01   -.236E-02 0.102E-02 0.958E-03
   0.119E+02 0.959E+00 -.119E+02   -.119E+02 -.396E+00 0.118E+02   -.503E-01 -.437E+00 0.480E-01   -.636E-03 -.442E-03 0.262E-02
   0.123E+02 -.139E+02 -.196E+01   -.123E+02 0.138E+02 0.239E+01   -.514E-01 0.108E+00 -.326E+00   -.106E-02 0.261E-02 -.102E-02
   -.521E+01 -.721E+01 -.567E+01   0.523E+01 0.700E+01 0.568E+01   -.144E-01 0.157E+00 -.285E-02   0.120E-02 0.233E-02 0.149E-02
   -.374E+02 -.392E+02 -.458E+02   0.367E+02 0.391E+02 0.455E+02   0.542E+00 0.692E-01 0.252E+00   0.722E-03 -.110E-02 0.127E-02
   0.429E+02 0.399E+02 -.426E+02   -.426E+02 -.390E+02 0.424E+02   -.253E+00 -.734E+00 0.163E+00   0.354E-02 0.109E-02 -.512E-03
   0.509E+01 0.319E+01 -.508E+01   -.508E+01 -.337E+01 0.506E+01   -.103E-01 0.135E+00 0.143E-01   -.254E-02 -.378E-02 -.189E-02
   -.424E+02 -.468E+02 -.420E+02   0.417E+02 0.459E+02 0.412E+02   0.599E+00 0.726E+00 0.590E+00   0.451E-03 0.473E-02 -.917E-03
   0.118E+03 -.113E+03 -.118E+03   -.116E+03 0.112E+03 0.117E+03   -.106E+01 0.819E+00 0.108E+01   0.671E-03 0.155E-02 -.212E-03
   0.426E+02 0.400E+02 -.425E+02   -.424E+02 -.391E+02 0.422E+02   -.153E+00 -.740E+00 0.232E+00   -.137E-02 -.258E-03 -.418E-02
   0.417E+02 -.469E+02 0.420E+02   -.409E+02 0.460E+02 -.412E+02   -.580E+00 0.719E+00 -.590E+00   0.101E-03 0.367E-03 0.202E-03
   0.461E+02 -.391E+02 0.375E+02   -.458E+02 0.390E+02 -.368E+02   -.244E+00 0.664E-01 -.550E+00   0.816E-03 -.198E-02 -.181E-03
   0.559E+01 -.716E+01 0.518E+01   -.561E+01 0.695E+01 -.522E+01   0.121E-01 0.158E+00 0.245E-01   -.166E-02 -.201E-02 0.198E-02
   -.196E+02 0.249E+01 -.197E+02   0.199E+02 -.275E+01 0.200E+02   -.220E+00 0.190E+00 -.218E+00   -.179E-02 -.254E-02 -.356E-02
   0.765E+00 0.175E+02 -.192E+02   -.318E+00 -.179E+02 0.195E+02   -.339E+00 0.307E+00 -.256E+00   0.883E-03 0.169E-02 -.134E-02
   -.458E+02 -.391E+02 -.380E+02   0.454E+02 0.391E+02 0.373E+02   0.246E+00 0.670E-01 0.567E+00   0.479E-03 -.194E-02 -.220E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.116E+03   0.220E+00 -.301E+00 0.219E+00   0.231E-02 -.168E-02 -.521E-03
   0.388E+02 0.413E+02 -.389E+02   -.386E+02 -.418E+02 0.387E+02   -.148E+00 0.354E+00 0.153E+00   0.272E-04 -.101E-02 -.648E-03
   -.131E+02 -.140E+02 0.185E+01   0.130E+02 0.138E+02 -.227E+01   0.722E-01 0.115E+00 0.329E+00   0.174E-02 0.131E-02 0.139E-02
   -.118E+03 -.113E+03 0.118E+03   0.117E+03 0.112E+03 -.116E+03   0.109E+01 0.839E+00 -.106E+01   -.986E-03 0.160E-02 -.310E-03
   0.116E+03 0.116E+03 0.115E+03   -.116E+03 -.117E+03 -.115E+03   -.213E+00 -.327E+00 -.222E+00   -.539E-03 0.302E-02 -.223E-02
   0.193E+02 0.175E+02 -.598E+00   -.197E+02 -.179E+02 0.152E+00   0.253E+00 0.310E+00 0.336E+00   -.282E-02 -.243E-02 0.143E-02
   -.219E+01 -.140E+02 0.133E+02   0.261E+01 0.139E+02 -.132E+02   -.318E+00 0.115E+00 -.774E-01   -.341E-03 0.362E-03 0.154E-02
   0.378E+02 -.393E+02 0.459E+02   -.371E+02 0.393E+02 -.456E+02   -.554E+00 0.718E-01 -.241E+00   -.423E-03 -.828E-03 0.181E-02
   0.200E+02 0.234E+01 0.194E+02   -.202E+02 -.261E+01 -.197E+02   0.215E+00 0.198E+00 0.232E+00   -.729E-03 0.139E-02 0.500E-03
   -.188E+02 0.178E+02 0.252E+00   0.191E+02 -.182E+02 0.174E+00   -.274E+00 0.302E+00 -.322E+00   -.113E-02 0.149E-02 0.818E-03
   -.435E+02 0.398E+02 0.431E+02   0.433E+02 -.388E+02 -.428E+02   0.172E+00 -.727E+00 -.245E+00   -.709E-04 -.409E-05 0.283E-02
   -.383E+02 0.424E+02 0.382E+02   0.382E+02 -.429E+02 -.380E+02   0.136E+00 0.330E+00 -.136E+00   0.793E-03 0.447E-03 0.972E-03
   -.120E+02 0.113E+01 0.119E+02   0.119E+02 -.555E+00 -.118E+02   0.427E-01 -.443E+00 -.409E-01   0.203E-02 -.646E-03 0.206E-02
   -.432E+02 0.400E+02 0.433E+02   0.429E+02 -.390E+02 -.431E+02   0.241E+00 -.739E+00 -.169E+00   -.853E-03 0.211E-02 -.593E-03
   -.207E+00 0.180E+02 0.188E+02   -.215E+00 -.183E+02 -.192E+02   0.319E+00 0.301E+00 0.276E+00   -.734E-03 -.358E-02 -.121E-03
   -.472E+01 0.285E+01 0.476E+01   0.473E+01 -.304E+01 -.477E+01   -.611E-02 0.142E+00 0.690E-02   -.103E-02 -.296E-02 -.105E-02
   -.254E+00 -.380E+01 0.323E+00   0.265E+00 0.404E+01 -.338E+00   -.147E-01 -.225E+00 0.104E-01   -.520E-03 0.148E-02 0.217E-02
   -.406E+02 0.398E+02 0.519E+01   0.415E+02 -.404E+02 -.516E+01   -.692E+00 0.540E+00 -.317E-01   0.997E-03 0.312E-03 0.703E-03
   -.275E+02 -.143E+02 0.272E+02   0.274E+02 0.155E+02 -.271E+02   0.539E-01 -.105E+01 -.518E-01   -.519E-03 0.111E-02 -.618E-03
   0.409E+02 0.395E+02 -.508E+01   -.417E+02 -.401E+02 0.502E+01   0.720E+00 0.509E+00 0.567E-01   -.355E-03 0.185E-02 0.137E-02
   0.512E-01 0.200E+01 0.125E+00   -.562E-01 -.221E+01 -.114E+00   0.521E-03 0.174E+00 -.106E-01   -.773E-03 -.124E-02 0.309E-04
   -.280E+02 -.275E+02 0.103E+02   0.279E+02 0.276E+02 -.111E+02   0.480E-01 -.108E+00 0.689E+00   0.151E-02 0.123E-02 0.154E-03
   0.403E+02 -.842E+01 0.401E+02   -.411E+02 0.864E+01 -.409E+02   0.689E+00 -.198E+00 0.685E+00   0.867E-04 0.651E-03 0.180E-02
   0.641E+01 0.678E+01 0.799E+01   -.693E+01 -.660E+01 -.799E+01   0.443E+00 -.162E+00 0.108E-01   -.885E-03 -.205E-02 -.187E-02
   -.679E+01 -.132E+01 0.678E+01   0.667E+01 0.165E+01 -.669E+01   0.996E-01 -.311E+00 -.672E-01   0.109E-03 0.547E-03 -.554E-03
   -.142E+00 -.587E+01 0.262E+00   0.168E+00 0.648E+01 -.283E+00   -.207E-01 -.551E+00 0.191E-01   -.150E-02 -.225E-02 0.193E-02
   -.793E+01 0.663E+01 -.639E+01   0.789E+01 -.642E+01 0.693E+01   0.343E-01 -.181E+00 -.467E+00   -.516E-03 -.143E-02 -.178E-03
   -.403E+02 -.862E+01 -.401E+02   0.411E+02 0.888E+01 0.409E+02   -.687E+00 -.235E+00 -.666E+00   0.110E-02 0.169E-03 0.262E-03
   -.896E-01 0.462E+01 0.379E+00   0.102E+00 -.587E+01 -.382E+00   -.263E-01 0.108E+01 -.198E-02   0.201E-02 0.149E-02 0.138E-02
   0.281E+02 -.278E+02 -.105E+02   -.281E+02 0.279E+02 0.114E+02   -.265E-01 -.110E+00 -.738E+00   0.934E-03 0.200E-02 0.239E-02
   -.501E+01 0.399E+02 0.406E+02   0.496E+01 -.405E+02 -.414E+02   0.392E-01 0.534E+00 0.701E+00   0.202E-02 0.597E-03 -.781E-03
   0.855E+01 0.758E+01 0.818E+01   -.857E+01 -.837E+01 -.818E+01   0.152E-01 0.677E+00 0.824E-02   -.188E-02 -.271E-02 -.824E-03
   -.138E+01 -.807E+01 0.742E+01   0.181E+01 0.819E+01 -.742E+01   -.377E+00 -.117E+00 0.126E-01   0.133E-02 -.191E-02 -.295E-03
   -.108E+00 -.382E+01 0.341E+00   0.141E+00 0.404E+01 -.364E+00   -.431E-01 -.205E+00 0.170E-01   0.211E-02 0.855E-03 -.142E-02
   0.798E+01 0.676E+01 0.677E+01   -.796E+01 -.658E+01 -.732E+01   -.207E-01 -.169E+00 0.479E+00   -.231E-02 -.133E-02 -.265E-02
   0.247E+00 -.682E+00 0.118E+00   -.252E+00 0.773E+00 -.117E+00   -.326E-02 -.105E+00 0.162E-02   -.375E-02 -.355E-02 0.412E-03
   -.762E+01 -.830E+01 0.152E+01   0.760E+01 0.843E+01 -.195E+01   0.159E-01 -.119E+00 0.374E+00   -.803E-03 -.198E-03 -.205E-02
   0.270E+02 -.140E+02 -.274E+02   -.269E+02 0.151E+02 0.273E+02   -.755E-01 -.104E+01 0.539E-01   0.143E-02 0.141E-02 0.449E-03
   -.642E+01 0.657E+01 -.793E+01   0.698E+01 -.637E+01 0.789E+01   -.495E+00 -.180E+00 0.412E-01   -.951E-03 -.815E-03 -.105E-02
   -.837E+01 0.760E+01 -.851E+01   0.835E+01 -.838E+01 0.851E+01   0.176E-01 0.669E+00 0.989E-02   0.563E-03 -.702E-03 -.760E-03
   -.992E+01 -.275E+02 0.276E+02   0.107E+02 0.276E+02 -.276E+02   -.700E+00 -.111E+00 -.475E-01   0.254E-02 0.214E-02 -.535E-03
   0.127E+00 0.215E+01 0.177E+00   -.127E+00 -.237E+01 -.161E+00   -.886E-02 0.174E+00 -.197E-01   -.726E-03 0.285E-03 0.993E-03
   0.756E+01 -.785E+01 -.126E+01   -.755E+01 0.796E+01 0.171E+01   0.377E-02 -.101E+00 -.386E+00   -.102E-02 0.603E-03 0.160E-02
   0.515E+01 0.395E+02 -.408E+02   -.509E+01 -.401E+02 0.417E+02   -.576E-01 0.512E+00 -.707E+00   0.205E-02 0.152E-02 -.201E-02
   0.681E+01 -.987E+00 -.688E+01   -.673E+01 0.129E+01 0.679E+01   -.565E-01 -.288E+00 0.763E-01   -.187E-02 -.108E-02 0.782E-03
   0.132E+01 -.796E+01 -.769E+01   -.176E+01 0.808E+01 0.768E+01   0.379E+00 -.105E+00 0.149E-01   -.873E-03 0.129E-02 0.127E-03
   0.103E+02 -.275E+02 -.283E+02   -.111E+02 0.276E+02 0.283E+02   0.688E+00 -.104E+00 0.287E-01   -.684E-03 0.447E-03 0.121E-02
   0.140E+01 0.970E+00 -.156E+01   0.212E+00 -.275E+01 -.409E-01   -.140E+01 0.154E+01 0.140E+01   0.171E-02 0.120E-02 0.214E-02
   -.219E+01 -.196E+01 -.180E+02   0.204E+01 0.202E+01 0.181E+02   0.125E+00 -.733E-01 -.128E+00   -.813E-03 0.148E-03 0.699E-03
   -.799E-01 -.184E+02 0.389E+00   0.731E-01 0.187E+02 -.410E+00   0.589E-02 -.321E+00 0.144E-01   -.106E-02 0.101E-02 -.692E-03
   -.126E+02 -.169E+02 -.127E+02   0.120E+02 0.169E+02 0.121E+02   0.479E+00 0.475E-01 0.468E+00   0.315E-03 -.965E-03 -.331E-03
   0.205E+02 -.199E+02 -.795E+02   -.217E+02 0.210E+02 0.795E+02   0.109E+01 -.945E+00 -.139E-01   0.304E-02 0.123E-02 -.129E-02
   0.185E+02 0.136E+02 -.187E+02   -.186E+02 -.132E+02 0.188E+02   0.914E-01 -.358E+00 -.856E-01   0.169E-03 -.183E-02 -.303E-02
   -.961E+00 0.213E+01 0.560E+00   0.101E+01 -.235E+01 -.918E+00   -.530E-01 0.178E+00 0.316E+00   -.157E-03 0.392E-03 0.214E-02
   0.118E+00 -.728E+02 0.191E+00   -.120E+00 0.719E+02 -.187E+00   -.367E-03 0.777E+00 -.143E-01   0.976E-03 0.906E-03 0.868E-03
   0.800E+02 -.195E+02 -.203E+02   -.801E+02 0.206E+02 0.216E+02   0.468E-01 -.929E+00 -.108E+01   -.737E-03 0.121E-02 -.148E-02
   -.256E+00 0.171E+02 0.322E+00   0.255E+00 -.170E+02 -.328E+00   -.358E-02 -.422E-01 0.364E-02   -.128E-02 0.485E-03 -.186E-04
   0.127E+02 -.170E+02 0.125E+02   -.122E+02 0.169E+02 -.120E+02   -.450E+00 0.259E-01 -.456E+00   0.457E-03 -.150E-02 0.117E-02
   0.254E+01 -.182E+01 0.175E+02   -.244E+01 0.188E+01 -.177E+02   -.934E-01 -.684E-01 0.129E+00   -.104E-02 -.747E-04 0.818E-03
   0.509E-01 0.371E+01 0.162E+00   -.547E-01 -.436E+01 -.164E+00   -.267E-02 0.558E+00 0.221E-02   -.611E-03 -.179E-02 0.134E-02
   -.153E+02 0.170E+02 -.151E+02   0.146E+02 -.165E+02 0.143E+02   0.619E+00 -.475E+00 0.647E+00   0.294E-02 0.681E-03 0.415E-03
   0.251E+01 0.225E+01 -.189E+02   -.264E+01 -.229E+01 0.190E+02   0.107E+00 0.289E-01 -.146E+00   0.125E-02 0.239E-02 -.214E-02
   -.795E+02 -.199E+02 0.201E+02   0.795E+02 0.209E+02 -.213E+02   -.355E-01 -.943E+00 0.107E+01   0.201E-02 0.332E-03 0.195E-02
   0.400E+00 0.888E+02 -.293E+00   -.425E+00 -.901E+02 0.309E+00   0.134E-01 0.106E+01 -.105E-01   0.261E-02 -.110E-02 -.170E-02
   0.185E+02 0.244E+01 -.235E+01   -.187E+02 -.248E+01 0.249E+01   0.159E+00 0.307E-01 -.126E+00   -.113E-02 0.445E-03 0.142E-02
   -.159E+01 0.102E+01 0.137E+01   -.152E-01 -.279E+01 0.234E+00   0.140E+01 0.154E+01 -.139E+01   0.103E-02 0.152E-02 -.102E-02
   -.198E+02 -.200E+02 0.797E+02   0.210E+02 0.211E+02 -.798E+02   -.104E+01 -.941E+00 0.618E-01   -.718E-03 0.614E-03 -.179E-02
   0.151E+02 0.171E+02 0.151E+02   -.144E+02 -.166E+02 -.144E+02   -.647E+00 -.479E+00 -.605E+00   0.685E-03 0.971E-04 -.127E-02
   0.722E+00 0.213E+01 -.883E+00   -.744E+00 -.236E+01 0.124E+01   0.205E-01 0.181E+00 -.297E+00   -.254E-02 -.189E-02 0.130E-02
   0.146E-01 -.185E+02 0.250E+00   -.140E-02 0.188E+02 -.249E+00   -.239E-01 -.331E+00 0.148E-03   0.141E-02 0.120E-03 0.794E-03
   0.177E+02 -.220E+01 0.250E+01   -.179E+02 0.227E+01 -.236E+01   0.123E+00 -.833E-01 -.120E+00   -.218E-02 0.709E-03 -.753E-03
   0.783E-01 0.182E+01 0.122E+00   -.709E-01 -.174E+01 -.128E+00   -.778E-02 -.678E-01 0.553E-02   -.350E-02 -.486E-02 -.160E-02
   -.188E+02 0.245E+01 0.240E+01   0.190E+02 -.250E+01 -.254E+01   -.184E+00 0.417E-01 0.115E+00   -.451E-03 0.984E-03 0.966E-03
   -.196E+02 0.135E+02 0.191E+02   0.198E+02 -.131E+02 -.193E+02   -.149E+00 -.372E+00 0.135E+00   0.430E-04 -.202E-02 0.116E-02
   -.234E+01 0.236E+01 0.185E+02   0.249E+01 -.239E+01 -.187E+02   -.139E+00 0.251E-01 0.197E+00   0.151E-02 -.217E-03 -.771E-03
   -.179E+02 -.191E+01 -.235E+01   0.181E+02 0.197E+01 0.225E+01   -.131E+00 -.730E-01 0.866E-01   -.176E-02 0.230E-03 -.622E-03
   -.321E+00 0.171E+02 0.578E+00   0.345E+00 -.171E+02 -.574E+00   -.335E-01 -.533E-01 -.645E-02   0.253E-02 0.111E-02 -.348E-02
   -.100E+01 0.213E+01 0.114E+01   0.138E+01 -.235E+01 -.119E+01   -.332E+00 0.172E+00 0.410E-01   -.148E-04 -.741E-04 -.810E-03
   0.548E+00 0.207E+01 -.655E+00   -.906E+00 -.229E+01 0.690E+00   0.310E+00 0.174E+00 -.372E-01   0.188E-02 -.371E-03 0.495E-03
 -----------------------------------------------------------------------------------------------
   0.287E-01 -.389E+01 -.277E+00   0.487E-12 -.277E-12 -.266E-12   -.186E+00 0.119E+01 0.396E+00   0.100E-03 -.241E-03 -.585E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37357      0.01240     -0.02973         0.001870     -0.006103     -0.001109
      8.07766      2.71707     -0.03081        -0.007437      0.001467      0.003722
      8.07660      0.01238      2.67379        -0.002301     -0.004452      0.001988
      0.01303      0.02534     10.72706        -0.000436     -0.007749      0.002488
      2.69068      2.71572     -0.00080         0.007637      0.013654     -0.000901
      5.38090      5.40661     -0.00610        -0.008160     -0.005053     -0.006672
      8.05718      8.06864     10.72191        -0.003018     -0.001882     -0.002708
      2.68521      0.05303      2.66748         0.006926     -0.003856      0.006135
      5.47916      2.64010      2.56821         0.001646      0.007144      0.007007
      8.05468      5.40678      2.66713         0.005991     -0.004308      0.006571
      5.38001      0.05353      5.36187         0.001303      0.005641     -0.004397
      8.04975      2.71765      5.35593        -0.005036      0.002112      0.002115
      8.05176      0.02597      8.03332        -0.005343     -0.002557     -0.001462
      0.00366      5.39276     -0.01256         0.000844     -0.001079      0.006797
      2.69786      8.08572     -0.01298         0.005341     -0.003846      0.004373
      0.01684      2.71727      2.67293        -0.003338      0.007916      0.007082
      2.63400      5.48314      2.61660         0.002855      0.001791      0.007661
      5.37784      8.09241      2.66962         0.002083      0.007008      0.000810
     -0.01164      0.01258      5.35524        -0.005283     -0.006619     -0.000044
      2.58694      2.64013      5.46081         0.015452      0.012508     -0.001955
      5.43075      5.48327      5.41380        -0.001320     -0.005833     -0.002046
      8.06064      8.08587      5.34965         0.000439      0.000820     -0.008247
      2.69183      0.01198      8.05923         0.008668     -0.003063     -0.004211
      5.37431      2.71762      8.03099         0.001907      0.005920     -0.005265
      8.06043      5.39365      8.04302        -0.006595     -0.008209      0.002672
      0.00352      8.08575      2.68189        -0.000540     -0.006084      0.004413
      0.01057      5.40655      5.36457        -0.004480     -0.001074     -0.006913
      2.68622      8.09295      5.36159         0.004874      0.000995     -0.002212
     -0.01196      2.71633      8.05980        -0.004568      0.006306     -0.003690
      2.68328      5.40626      8.03971         0.008805     -0.004176     -0.007641
      5.36590      8.08592      8.04413        -0.004806     -0.002127      0.000788
      0.00696      8.06836      8.04063        -0.006436     -0.001551      0.001890
      9.39935      4.04682      4.01586         0.001696      0.000597      0.000113
      1.28383      6.80100      4.05698         0.008220      0.001944      0.003889
      1.30744      4.03707      6.74128        -0.001171      0.005958     -0.003146
      6.78334      6.79948      3.97624        -0.004218     -0.002626     -0.006828
      9.39714      9.41490      4.01531         0.003100      0.014195     -0.000159
      1.32970      1.34194      4.04219        -0.004104     -0.001385     -0.011846
      6.76460      4.03139      6.74437        -0.004248     -0.003021     -0.001824
      9.41319      6.73139      6.69676         0.004423      0.000078      0.001510
      1.34551      9.40741      6.70230        -0.005010     -0.003500      0.003985
      9.39678      4.04799      9.38057         0.007955     -0.004886      0.004303
      1.35118      6.72958      9.36576        -0.005201      0.004982      0.000725
      1.30249      4.03030      1.28457         0.003377     -0.008231      0.002470
      4.03040      9.53419      4.01746        -0.005328      0.002367     -0.004927
      6.73756      1.34012      3.98578        -0.000864      0.015148      0.001098
      3.99047      6.80015      6.76553        -0.001554     -0.002475     -0.009886
      6.70783      9.45879      6.69006        -0.009801     -0.000251     -0.000740
      9.37288      1.37052      6.69475         0.004983     -0.006759      0.003081
      4.03140      4.04586      9.38492        -0.006438      0.003881     -0.003156
      6.71248      6.73043      9.39974        -0.003288     -0.004025     -0.001399
      9.39779      9.41622      9.38069        -0.004524     -0.013080      0.004382
      1.35252      1.36787      9.40631         0.000703      0.003159     -0.001067
      6.75903      4.03909      1.28688        -0.003254     -0.004378      0.006996
      9.38047      6.72972      1.33602        -0.005230     -0.001144     -0.005191
      1.35699      9.45810      1.34010         0.003365     -0.002479      0.003517
      4.00699      1.34154      6.71724         0.000491     -0.005117      0.002765
      4.03225      9.41554      9.38156        -0.003992      0.003764     -0.004709
      6.71273      1.37098      9.35367         0.000267      0.000509      0.003087
      4.07116      6.79954      1.26526         0.009717      0.000023      0.005555
      6.71877      9.40964      1.32854         0.003232     -0.008059     -0.006247
      9.42351      1.37091      1.33499         0.004872      0.004130     -0.002700
      4.06054      1.34023      1.30972        -0.007009      0.005787      0.002064
      6.74880      1.34793      1.29718         0.003399     -0.002491     -0.001521
      9.39904      4.04908      1.33642         0.007893     -0.005536      0.002362
      9.39851      1.36586      4.01608         0.007281      0.002405     -0.004168
      1.37235      1.38531      1.35553         0.002928      0.001534     -0.004063
      4.08785      4.01721      1.44916        -0.000651      0.008995     -0.002875
      6.71380      6.72053      1.33363         0.001817     -0.001844     -0.001970
      9.40087      9.41548      1.33025        -0.000603      0.002872     -0.000312
      4.03406      1.66529      4.01540         0.003789     -0.004418     -0.008437
      6.60402      4.01852      3.95910        -0.004359      0.007143      0.000471
      9.39777      6.72202      4.01796         0.004465      0.003524     -0.002310
      6.69294      1.38772      6.67299        -0.000976     -0.010458      0.002711
      9.39924      4.05023      6.69398        -0.005529     -0.008831      0.001365
      9.39856      1.36407      9.38111         0.000587     -0.001723      0.001853
      1.30549      6.79327      1.29221         0.002632      0.001598     -0.000686
      4.03088      9.43761      1.33394        -0.001735      0.006060      0.008803
      1.46464      4.01879      4.07042        -0.003130      0.002655     -0.001466
      4.03384      6.78753      4.01517        -0.002002      0.006832      0.004778
      6.71203      9.43816      4.01730        -0.002115      0.000268     -0.000149
      1.31719      1.34691      6.73026         0.000049     -0.000954      0.001710
      3.97861      4.01822      6.58823         0.002137      0.005091      0.006846
      6.75487      6.79422      6.74139        -0.004714     -0.003628     -0.000062
      9.39521      9.41648      6.69850         0.006804     -0.002656      0.008812
      4.03265      1.36590      9.37974        -0.005320     -0.001111      0.003607
      6.70966      4.04946      9.37933        -0.004365     -0.001376     -0.000296
      9.39756      6.73111      9.38265         0.002347      0.007380      0.000009
      1.35053      9.43904      4.01241         0.004223      0.001619     -0.002516
      1.34540      6.71882      6.70187         0.000864     -0.002313     -0.000671
      4.03588      9.43832      6.69542        -0.002298      0.002366      0.003085
      1.35167      4.04792      9.38213         0.002289     -0.002572      0.007074
      4.03104      6.72261      9.38337        -0.000862     -0.003167     -0.009469
      6.71610      9.41591      9.37808        -0.001078     -0.001355     -0.000318
      1.34755      9.41491      9.38432        -0.002477      0.005324     -0.004953
 -----------------------------------------------------------------------------------
    total drift:                               -0.115825     -0.667124      0.188301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26283773 eV

  energy  without entropy=    -1021.26283773  energy(sigma->0) =    -1021.26283773

 d Force = 0.1536095E-05[-0.263E-05, 0.570E-05]  d Energy = 0.4077655E-05-0.254E-05
 d Force = 0.1164544E-01[ 0.116E-01, 0.117E-01]  d Ewald  = 0.1164577E-01-0.330E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9648: real time      3.9668


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0267: real time      0.0870
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64481.81 KBytes
  max/ min on nodes  :       4794.88       3671.88

    ORTHCH:  cpu time      0.2116: real time      0.2116
     LOOP+:  cpu time    188.0994: real time    188.3362


--------------------------------------- Ionic step       56  -------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2683: real time      0.2683
    SETDIJ:  cpu time      3.7056: real time      3.7077
     EDDAV:  cpu time     25.7533: real time     25.7725
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0776: real time      0.0776
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     29.8069: real time     29.8283

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.3142335E-02  (-0.2023112E-01)
 number of electron     762.0000079 magnetization      -0.0000000
 augmentation part      -16.2524992 magnetization      -0.0000484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.73273745
  -Hartree energ DENC   =    -10757.33238186
  -exchange      EXHF   =      2069.64387924
  -V(xc)+E(xc)   XCENC  =      1528.30908607
  PAW double counting   =     61012.23010600   -60404.34784780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14275755
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.25969534 eV

  energy without entropy =    -1021.25969534  energy(sigma->0) =    -1021.25969534
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2960
    SETDIJ:  cpu time      3.7057: real time      3.7075
     EDDAV:  cpu time     27.3276: real time     27.3448
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0779: real time      0.0779
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3923: real time     31.4283

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.3149811E-02  (-0.1375933E-02)
 number of electron     762.0000079 magnetization      -0.0000000
 augmentation part      -16.2527503 magnetization      -0.0000509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.73273745
  -Hartree energ DENC   =    -10757.34625541
  -exchange      EXHF   =      2069.64296310
  -V(xc)+E(xc)   XCENC  =      1528.30853455
  PAW double counting   =     61012.04103010   -60404.15797207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.13136598
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26284515 eV

  energy without entropy =    -1021.26284515  energy(sigma->0) =    -1021.26284515
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2823: real time      0.2938
    SETDIJ:  cpu time      3.6927: real time      3.6945
     EDDAV:  cpu time     27.7348: real time     27.7524
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.7887: real time     31.8195

 eigenvalue-minimisations  :  3304
 total energy-change (2. order) :-0.2173248E-03  (-0.1220701E-03)
 number of electron     762.0000080 magnetization      -0.0000000
 augmentation part      -16.2526114 magnetization      -0.0000804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.73273745
  -Hartree energ DENC   =    -10757.33721712
  -exchange      EXHF   =      2069.64247456
  -V(xc)+E(xc)   XCENC  =      1528.30849130
  PAW double counting   =     61011.86478152   -60403.98083760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14097569
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26306248 eV

  energy without entropy =    -1021.26306248  energy(sigma->0) =    -1021.26306248
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2793: real time      0.2960
    SETDIJ:  cpu time      3.7088: real time      3.7106
     EDDAV:  cpu time     28.0926: real time     28.1104
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     32.1600: real time     32.1963

 eigenvalue-minimisations  :  3624
 total energy-change (2. order) : 0.1063608E-04  (-0.2381107E-04)
 number of electron     762.0000080 magnetization      -0.0000000
 augmentation part      -16.2525811 magnetization      -0.0000840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.73273745
  -Hartree energ DENC   =    -10757.32360986
  -exchange      EXHF   =      2069.64093440
  -V(xc)+E(xc)   XCENC  =      1528.30815602
  PAW double counting   =     61011.75811880   -60403.87414023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15273153
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26305184 eV

  energy without entropy =    -1021.26305184  energy(sigma->0) =    -1021.26305184
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2926: real time      0.2958
    SETDIJ:  cpu time      3.6944: real time      3.6960
     EDDAV:  cpu time     27.8610: real time     27.8794
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.9283: real time     31.9515

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) :-0.2663040E-05  (-0.1004313E-04)
 number of electron     762.0000080 magnetization      -0.0000000
 augmentation part      -16.2526087 magnetization      -0.0000820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.73273745
  -Hartree energ DENC   =    -10757.31905996
  -exchange      EXHF   =      2069.64179363
  -V(xc)+E(xc)   XCENC  =      1528.30812999
  PAW double counting   =     61011.69945415   -60403.81559772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15799516
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26305451 eV

  energy without entropy =    -1021.26305451  energy(sigma->0) =    -1021.26305451
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2951: real time      0.2952
    SETDIJ:  cpu time      3.6908: real time      3.6926
     EDDAV:  cpu time     28.0561: real time     28.0767
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0770: real time      0.0770
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1211: real time     32.1437

 eigenvalue-minimisations  :  3584
 total energy-change (2. order) :-0.1192753E-05  (-0.3645918E-05)
 number of electron     762.0000080 magnetization      -0.0000000
 augmentation part      -16.2526175 magnetization      -0.0000798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.73273745
  -Hartree energ DENC   =    -10757.31876138
  -exchange      EXHF   =      2069.64235367
  -V(xc)+E(xc)   XCENC  =      1528.30816934
  PAW double counting   =     61011.66641706   -60403.78252581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15892913
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26305570 eV

  energy without entropy =    -1021.26305570  energy(sigma->0) =    -1021.26305570
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2788: real time      0.2951
    SETDIJ:  cpu time      3.6918: real time      3.6934
     EDDAV:  cpu time     26.8822: real time     26.8995
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0778: real time      0.0778
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     30.9326: real time     30.9679

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1032136E-05  (-0.1326379E-05)
 number of electron     762.0000080 magnetization      -0.0000000
 augmentation part      -16.2526305 magnetization      -0.0000739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.73273745
  -Hartree energ DENC   =    -10757.31782611
  -exchange      EXHF   =      2069.64211548
  -V(xc)+E(xc)   XCENC  =      1528.30812963
  PAW double counting   =     61011.65360276   -60403.76964695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15965210
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26305673 eV

  energy without entropy =    -1021.26305673  energy(sigma->0) =    -1021.26305673
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   8)  ---------------------------------------


    POTLOK:  cpu time      0.2796: real time      0.2948
    SETDIJ:  cpu time      3.7550: real time      3.7567
     EDDAV:  cpu time     25.6113: real time     25.6286
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.6470: real time     29.6812

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3704363E-06  (-0.4347352E-06)
 number of electron     762.0000080 magnetization      -0.0000000
 augmentation part      -16.2526305 magnetization      -0.0000739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.73273745
  -Hartree energ DENC   =    -10757.31732037
  -exchange      EXHF   =      2069.64205618
  -V(xc)+E(xc)   XCENC  =      1528.30810538
  PAW double counting   =     61011.64541700   -60403.76137283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.16016301
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26305710 eV

  energy without entropy =    -1021.26305710  energy(sigma->0) =    -1021.26305710
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6722       2 -73.6569       3 -73.6756       4 -73.6796       5 -73.7398
       6 -73.6433       7 -73.6636       8 -73.7049       9 -73.5266      10 -73.6472
      11 -73.6999      12 -73.7387      13 -73.6833      14 -73.6119      15 -73.5925
      16 -73.7395      17 -69.8326      18 -73.6502      19 -73.6736      20 -73.5283
      21 -69.8342      22 -73.5922      23 -73.6767      24 -73.7382      25 -73.6146
      26 -73.5956      27 -73.6451      28 -73.6520      29 -73.6606      30 -73.6503
      31 -73.5947      32 -73.6605      33 -61.2901      34 -61.1394      35 -61.3063
      36 -61.1383      37 -61.3758      38 -61.3237      39 -61.1729      40 -61.2241
      41 -61.2682      42 -61.3751      43 -61.2251      44 -61.1730      45 -61.2936
      46 -61.3263      47 -61.1397      48 -61.2123      49 -61.2539      50 -61.2892
      51 -61.2254      52 -61.2181      53 -61.2523      54 -61.3069      55 -61.2266
      56 -61.2141      57 -61.3239      58 -61.3765      59 -61.2530      60 -61.1379
      61 -61.2687      62 -61.2504      63 -61.3258      64 -61.4841      65 -61.2150
      66 -61.2524      67 -61.3308      68 -61.1505      69 -61.2371      70 -61.2973
      71 -61.2537      72 -61.1514      73 -61.1760      74 -61.3283      75 -61.2138
      76 -61.3215      77 -61.2820      78 -61.2104      79 -61.1497      80 -61.0248
      81 -61.2103      82 -61.4818      83 -61.1517      84 -61.2847      85 -61.2952
      86 -61.2516      87 -61.2133      88 -61.2827      89 -61.2114      90 -61.2369
      91 -61.2101      92 -61.2163      93 -61.1775      94 -61.2971      95 -61.2944



 E-fermi :   7.9402     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9402293322

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5293      1.00000
      2     -30.3878      1.00000
      3     -30.3871      1.00000
      4     -30.3790      1.00000
      5     -30.3751      1.00000
      6     -30.3718      1.00000
      7     -30.3414      1.00000
      8     -30.3196      1.00000
      9     -30.3124      1.00000
     10     -30.3113      1.00000
     11     -30.3090      1.00000
     12     -30.3015      1.00000
     13     -30.2989      1.00000
     14     -30.2851      1.00000
     15     -30.2823      1.00000
     16     -30.2765      1.00000
     17     -30.2706      1.00000
     18     -30.2639      1.00000
     19     -30.2607      1.00000
     20     -30.2573      1.00000
     21     -30.2516      1.00000
     22     -30.2245      1.00000
     23     -30.2181      1.00000
     24     -30.2124      1.00000
     25     -30.2068      1.00000
     26     -30.1914      1.00000
     27     -30.1893      1.00000
     28     -30.1842      1.00000
     29     -30.1769      1.00000
     30     -30.1639      1.00000
     31     -28.3568      1.00000
     32     -27.9260      1.00000
     33     -16.1034      1.00000
     34     -16.0434      1.00000
     35     -16.0386      1.00000
     36     -15.7727      1.00000
     37     -15.6934      1.00000
     38     -15.6863      1.00000
     39     -15.6779      1.00000
     40     -15.4084      1.00000
     41     -15.3129      1.00000
     42     -15.2963      1.00000
     43     -15.2816      1.00000
     44     -15.2699      1.00000
     45     -15.2541      1.00000
     46     -15.2516      1.00000
     47     -15.2410      1.00000
     48     -15.2107      1.00000
     49     -15.1797      1.00000
     50     -15.1791      1.00000
     51     -15.1646      1.00000
     52     -15.1634      1.00000
     53     -15.1606      1.00000
     54     -15.1470      1.00000
     55     -15.1402      1.00000
     56     -15.1383      1.00000
     57     -15.1379      1.00000
     58     -15.1351      1.00000
     59     -15.1154      1.00000
     60     -15.1062      1.00000
     61     -15.0995      1.00000
     62     -15.0943      1.00000
     63     -15.0739      1.00000
     64     -15.0167      1.00000
     65     -15.0053      1.00000
     66     -14.9269      1.00000
     67     -14.8957      1.00000
     68     -14.8725      1.00000
     69     -14.5870      1.00000
     70     -14.4443      1.00000
     71     -14.4398      1.00000
     72     -14.4310      1.00000
     73     -14.3767      1.00000
     74     -14.3474      1.00000
     75     -14.3432      1.00000
     76     -14.3172      1.00000
     77     -14.2699      1.00000
     78     -14.2657      1.00000
     79     -14.2582      1.00000
     80     -14.2291      1.00000
     81     -13.8380      1.00000
     82     -13.2828      1.00000
     83     -13.1841      1.00000
     84     -13.1724      1.00000
     85     -13.1572      1.00000
     86     -13.1561      1.00000
     87     -13.1191      1.00000
     88     -13.1150      1.00000
     89     -12.9946      1.00000
     90     -12.7790      1.00000
     91     -12.7733      1.00000
     92     -12.7621      1.00000
     93     -12.7375      1.00000
     94     -12.7366      1.00000
     95     -12.3361      1.00000
     96     -12.0691      1.00000
     97     -12.0628      1.00000
     98     -12.0399      1.00000
     99     -12.0389      1.00000
    100     -12.0353      1.00000
    101     -12.0342      1.00000
    102     -12.0018      1.00000
    103     -11.9804      1.00000
    104     -11.9664      1.00000
    105     -11.9499      1.00000
    106     -11.8978      1.00000
    107     -11.8772      1.00000
    108     -11.7083      1.00000
    109     -11.7016      1.00000
    110     -11.6971      1.00000
    111     -11.6894      1.00000
    112     -11.6784      1.00000
    113     -11.6712      1.00000
    114     -11.6607      1.00000
    115     -11.6601      1.00000
    116     -11.6598      1.00000
    117     -11.6476      1.00000
    118     -11.6379      1.00000
    119     -11.6225      1.00000
    120     -11.6210      1.00000
    121     -11.6141      1.00000
    122     -11.6124      1.00000
    123     -11.6066      1.00000
    124     -11.6049      1.00000
    125     -11.6014      1.00000
    126     -11.5945      1.00000
    127     -11.5933      1.00000
    128     -11.5909      1.00000
    129     -11.5908      1.00000
    130     -11.5879      1.00000
    131     -11.5796      1.00000
    132     -11.5642      1.00000
    133     -11.5606      1.00000
    134     -11.3976      1.00000
    135     -11.3834      1.00000
    136     -11.3479      1.00000
    137     -11.3265      1.00000
    138     -11.0431      1.00000
    139     -10.9970      1.00000
    140     -10.9308      1.00000
    141     -10.9278      1.00000
    142     -10.6886      1.00000
    143     -10.3786      1.00000
    144     -10.0796      1.00000
    145     -10.0703      1.00000
    146     -10.0535      1.00000
    147     -10.0288      1.00000
    148     -10.0141      1.00000
    149      -9.9841      1.00000
    150      -9.9596      1.00000
    151      -9.9365      1.00000
    152      -9.9321      1.00000
    153      -9.9117      1.00000
    154      -9.8476      1.00000
    155      -9.6531      1.00000
    156      -9.6084      1.00000
    157      -9.5728      1.00000
    158      -9.5682      1.00000
    159      -9.5586      1.00000
    160      -9.5204      1.00000
    161      -9.5083      1.00000
    162      -9.4984      1.00000
    163      -9.4934      1.00000
    164      -9.4415      1.00000
    165      -9.4310      1.00000
    166      -9.4297      1.00000
    167      -9.4195      1.00000
    168      -9.3701      1.00000
    169      -9.3646      1.00000
    170      -9.3535      1.00000
    171      -9.2948      1.00000
    172      -9.2891      1.00000
    173      -9.2721      1.00000
    174      -9.2506      1.00000
    175      -9.2408      1.00000
    176      -9.2292      1.00000
    177      -9.2136      1.00000
    178      -9.1648      1.00000
    179      -9.0248      1.00000
    180      -9.0174      1.00000
    181      -9.0113      1.00000
    182      -8.8729      1.00000
    183      -8.8715      1.00000
    184      -8.7865      1.00000
    185      -8.6082      1.00000
    186      -8.4300      1.00000
    187      -8.4119      1.00000
    188      -8.4111      1.00000
    189      -7.7811      1.00000
    190      -7.6770      1.00000
    191      -7.6682      1.00000
    192       0.2621      1.00000
    193       0.2632      1.00000
    194       0.2686      1.00000
    195       0.2692      1.00000
    196       0.2757      1.00000
    197       0.2857      1.00000
    198       1.1713      1.00000
    199       1.1918      1.00000
    200       1.1936      1.00000
    201       1.2010      1.00000
    202       1.2176      1.00000
    203       1.2515      1.00000
    204       1.2518      1.00000
    205       1.2552      1.00000
    206       1.2610      1.00000
    207       1.2614      1.00000
    208       1.2886      1.00000
    209       1.3243      1.00000
    210       1.3257      1.00000
    211       1.3335      1.00000
    212       1.3441      1.00000
    213       1.3446      1.00000
    214       1.3527      1.00000
    215       1.3597      1.00000
    216       1.3748      1.00000
    217       1.3752      1.00000
    218       1.3867      1.00000
    219       1.4054      1.00000
    220       1.4249      1.00000
    221       1.4594      1.00000
    222       1.4632      1.00000
    223       1.4683      1.00000
    224       1.5879      1.00000
    225       1.5952      1.00000
    226       1.6053      1.00000
    227       1.6299      1.00000
    228       1.6312      1.00000
    229       1.6362      1.00000
    230       1.6403      1.00000
    231       1.6466      1.00000
    232       1.6761      1.00000
    233       1.6769      1.00000
    234       1.6836      1.00000
    235       1.6854      1.00000
    236       1.6945      1.00000
    237       1.6963      1.00000
    238       1.7189      1.00000
    239       1.7216      1.00000
    240       1.7255      1.00000
    241       1.7263      1.00000
    242       1.7439      1.00000
    243       1.7462      1.00000
    244       1.7918      1.00000
    245       1.8186      1.00000
    246       1.8226      1.00000
    247       1.8612      1.00000
    248       1.8723      1.00000
    249       1.8997      1.00000
    250       1.9142      1.00000
    251       1.9809      1.00000
    252       1.9870      1.00000
    253       2.0106      1.00000
    254       2.0155      1.00000
    255       2.0292      1.00000
    256       2.0397      1.00000
    257       2.0974      1.00000
    258       2.1060      1.00000
    259       2.1296      1.00000
    260       2.1531      1.00000
    261       2.1870      1.00000
    262       2.1915      1.00000
    263       2.2417      1.00000
    264       2.2519      1.00000
    265       2.2564      1.00000
    266       2.4910      1.00000
    267       2.4989      1.00000
    268       2.5075      1.00000
    269       2.5118      1.00000
    270       2.5170      1.00000
    271       2.5195      1.00000
    272       2.5416      1.00000
    273       2.5509      1.00000
    274       2.5656      1.00000
    275       2.6667      1.00000
    276       2.6891      1.00000
    277       2.6990      1.00000
    278       2.8857      1.00000
    279       2.9618      1.00000
    280       2.9770      1.00000
    281       2.9776      1.00000
    282       3.0041      1.00000
    283       3.0211      1.00000
    284       3.0349      1.00000
    285       3.0471      1.00000
    286       3.0731      1.00000
    287       3.0855      1.00000
    288       3.1164      1.00000
    289       3.1343      1.00000
    290       3.1351      1.00000
    291       3.1645      1.00000
    292       3.1849      1.00000
    293       3.1936      1.00000
    294       3.2010      1.00000
    295       3.2188      1.00000
    296       3.2379      1.00000
    297       3.2406      1.00000
    298       3.2730      1.00000
    299       3.2783      1.00000
    300       3.2853      1.00000
    301       3.3017      1.00000
    302       3.3097      1.00000
    303       3.3112      1.00000
    304       3.3260      1.00000
    305       3.3294      1.00000
    306       3.3355      1.00000
    307       3.3395      1.00000
    308       3.3632      1.00000
    309       3.3661      1.00000
    310       3.3803      1.00000
    311       3.3833      1.00000
    312       3.3883      1.00000
    313       3.4461      1.00000
    314       3.4522      1.00000
    315       3.4624      1.00000
    316       3.4626      1.00000
    317       3.4711      1.00000
    318       3.5222      1.00000
    319       3.5244      1.00000
    320       3.5345      1.00000
    321       3.5548      1.00000
    322       3.5799      1.00000
    323       3.6036      1.00000
    324       3.6139      1.00000
    325       3.6245      1.00000
    326       3.6296      1.00000
    327       3.6715      1.00000
    328       3.7115      1.00000
    329       3.7273      1.00000
    330       3.7384      1.00000
    331       3.7552      1.00000
    332       3.7934      1.00000
    333       3.7935      1.00000
    334       3.7998      1.00000
    335       3.8436      1.00000
    336       3.8467      1.00000
    337       3.8498      1.00000
    338       3.8713      1.00000
    339       3.8774      1.00000
    340       3.8814      1.00000
    341       3.8837      1.00000
    342       3.9056      1.00000
    343       3.9066      1.00000
    344       3.9074      1.00000
    345       3.9105      1.00000
    346       3.9129      1.00000
    347       3.9383      1.00000
    348       3.9471      1.00000
    349       3.9473      1.00000
    350       3.9838      1.00000
    351       4.0011      1.00000
    352       4.0049      1.00000
    353       4.0156      1.00000
    354       4.0963      1.00000
    355       4.1052      1.00000
    356       4.1090      1.00000
    357       4.3187      1.00000
    358       4.3623      1.00000
    359       4.3941      1.00000
    360       4.4054      1.00000
    361       4.4061      1.00000
    362       4.4209      1.00000
    363       4.4420      1.00000
    364       4.4505      1.00000
    365       4.4638      1.00000
    366       4.4682      1.00000
    367       4.4691      1.00000
    368       4.4839      1.00000
    369       4.6439      1.00000
    370       4.6451      1.00000
    371       4.6535      1.00000
    372       4.7092      1.00000
    373       4.7276      1.00000
    374       4.7290      1.00000
    375       4.7296      1.00000
    376       4.7427      1.00000
    377       4.7618      1.00000
    378       4.7760      1.00000
    379       4.7807      1.00000
    380       4.7890      1.00000
    381       7.7028      1.00000
    382       8.4645      0.00000
    383       8.4672      0.00000
    384       8.4817      0.00000
    385       8.4941      0.00000
    386       8.5502      0.00000
    387       8.5645      0.00000
    388       8.5649      0.00000
    389       8.5707      0.00000
    390       8.5715      0.00000
    391       8.5886      0.00000
    392       8.6214      0.00000
    393       8.6294      0.00000
    394       8.6391      0.00000
    395       8.6425      0.00000
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    398       8.6530      0.00000
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    400       8.6538      0.00000
    401       8.6556      0.00000
    402       8.6591      0.00000
    403       8.6744      0.00000
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    405       8.6807      0.00000
    406       8.6832      0.00000
    407       8.6962      0.00000
    408       8.7030      0.00000
    409       8.7129      0.00000
    410       8.7147      0.00000
    411       8.7383      0.00000
    412       8.7454      0.00000
    413       8.7560      0.00000
    414       8.7630      0.00000
    415       8.7691      0.00000
    416       8.7702      0.00000
    417       8.7713      0.00000
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    443       8.8724      0.00000
    444       8.8800      0.00000
    445       8.8806      0.00000
    446       8.8865      0.00000
    447       8.8870      0.00000
    448       8.8871      0.00000
    449       8.8955      0.00000
    450       8.9031      0.00000
    451       8.9036      0.00000
    452       8.9296      0.00000
    453       8.9363      0.00000
    454       8.9511      0.00000
    455       8.9513      0.00000
    456       8.9621      0.00000
    457       8.9629      0.00000
    458       8.9666      0.00000
    459       8.9717      0.00000
    460       8.9745      0.00000
    461       8.9770      0.00000
    462       8.9787      0.00000
    463       8.9822      0.00000
    464       8.9841      0.00000
 Fermi energy:         7.9402293322

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5294      1.00000
      2     -30.3878      1.00000
      3     -30.3871      1.00000
      4     -30.3790      1.00000
      5     -30.3751      1.00000
      6     -30.3718      1.00000
      7     -30.3413      1.00000
      8     -30.3196      1.00000
      9     -30.3125      1.00000
     10     -30.3114      1.00000
     11     -30.3088      1.00000
     12     -30.3015      1.00000
     13     -30.2989      1.00000
     14     -30.2852      1.00000
     15     -30.2822      1.00000
     16     -30.2766      1.00000
     17     -30.2702      1.00000
     18     -30.2635      1.00000
     19     -30.2615      1.00000
     20     -30.2574      1.00000
     21     -30.2516      1.00000
     22     -30.2246      1.00000
     23     -30.2182      1.00000
     24     -30.2124      1.00000
     25     -30.2068      1.00000
     26     -30.1910      1.00000
     27     -30.1892      1.00000
     28     -30.1845      1.00000
     29     -30.1771      1.00000
     30     -30.1639      1.00000
     31     -28.3544      1.00000
     32     -27.9280      1.00000
     33     -16.1034      1.00000
     34     -16.0434      1.00000
     35     -16.0386      1.00000
     36     -15.7727      1.00000
     37     -15.6933      1.00000
     38     -15.6863      1.00000
     39     -15.6779      1.00000
     40     -15.4084      1.00000
     41     -15.3129      1.00000
     42     -15.2962      1.00000
     43     -15.2816      1.00000
     44     -15.2698      1.00000
     45     -15.2541      1.00000
     46     -15.2516      1.00000
     47     -15.2410      1.00000
     48     -15.2107      1.00000
     49     -15.1797      1.00000
     50     -15.1791      1.00000
     51     -15.1645      1.00000
     52     -15.1634      1.00000
     53     -15.1606      1.00000
     54     -15.1470      1.00000
     55     -15.1402      1.00000
     56     -15.1384      1.00000
     57     -15.1379      1.00000
     58     -15.1351      1.00000
     59     -15.1154      1.00000
     60     -15.1062      1.00000
     61     -15.0995      1.00000
     62     -15.0943      1.00000
     63     -15.0739      1.00000
     64     -15.0167      1.00000
     65     -15.0053      1.00000
     66     -14.9265      1.00000
     67     -14.8961      1.00000
     68     -14.8725      1.00000
     69     -14.5870      1.00000
     70     -14.4443      1.00000
     71     -14.4398      1.00000
     72     -14.4311      1.00000
     73     -14.3767      1.00000
     74     -14.3474      1.00000
     75     -14.3432      1.00000
     76     -14.3172      1.00000
     77     -14.2690      1.00000
     78     -14.2654      1.00000
     79     -14.2590      1.00000
     80     -14.2294      1.00000
     81     -13.8380      1.00000
     82     -13.2828      1.00000
     83     -13.1841      1.00000
     84     -13.1724      1.00000
     85     -13.1569      1.00000
     86     -13.1564      1.00000
     87     -13.1191      1.00000
     88     -13.1149      1.00000
     89     -12.9946      1.00000
     90     -12.7790      1.00000
     91     -12.7733      1.00000
     92     -12.7621      1.00000
     93     -12.7375      1.00000
     94     -12.7366      1.00000
     95     -12.3361      1.00000
     96     -12.0692      1.00000
     97     -12.0628      1.00000
     98     -12.0398      1.00000
     99     -12.0387      1.00000
    100     -12.0355      1.00000
    101     -12.0343      1.00000
    102     -12.0018      1.00000
    103     -11.9805      1.00000
    104     -11.9664      1.00000
    105     -11.9498      1.00000
    106     -11.8978      1.00000
    107     -11.8772      1.00000
    108     -11.7083      1.00000
    109     -11.7016      1.00000
    110     -11.6971      1.00000
    111     -11.6894      1.00000
    112     -11.6784      1.00000
    113     -11.6712      1.00000
    114     -11.6612      1.00000
    115     -11.6598      1.00000
    116     -11.6597      1.00000
    117     -11.6476      1.00000
    118     -11.6380      1.00000
    119     -11.6225      1.00000
    120     -11.6210      1.00000
    121     -11.6141      1.00000
    122     -11.6124      1.00000
    123     -11.6065      1.00000
    124     -11.6049      1.00000
    125     -11.6014      1.00000
    126     -11.5943      1.00000
    127     -11.5932      1.00000
    128     -11.5911      1.00000
    129     -11.5909      1.00000
    130     -11.5880      1.00000
    131     -11.5797      1.00000
    132     -11.5642      1.00000
    133     -11.5606      1.00000
    134     -11.3976      1.00000
    135     -11.3834      1.00000
    136     -11.3478      1.00000
    137     -11.3266      1.00000
    138     -11.0434      1.00000
    139     -10.9979      1.00000
    140     -10.9303      1.00000
    141     -10.9266      1.00000
    142     -10.6885      1.00000
    143     -10.3783      1.00000
    144     -10.0796      1.00000
    145     -10.0703      1.00000
    146     -10.0535      1.00000
    147     -10.0288      1.00000
    148     -10.0142      1.00000
    149      -9.9844      1.00000
    150      -9.9616      1.00000
    151      -9.9348      1.00000
    152      -9.9341      1.00000
    153      -9.9092      1.00000
    154      -9.8472      1.00000
    155      -9.6532      1.00000
    156      -9.6084      1.00000
    157      -9.5717      1.00000
    158      -9.5683      1.00000
    159      -9.5602      1.00000
    160      -9.5203      1.00000
    161      -9.5081      1.00000
    162      -9.4985      1.00000
    163      -9.4935      1.00000
    164      -9.4418      1.00000
    165      -9.4309      1.00000
    166      -9.4295      1.00000
    167      -9.4192      1.00000
    168      -9.3701      1.00000
    169      -9.3645      1.00000
    170      -9.3535      1.00000
    171      -9.2957      1.00000
    172      -9.2881      1.00000
    173      -9.2721      1.00000
    174      -9.2511      1.00000
    175      -9.2409      1.00000
    176      -9.2286      1.00000
    177      -9.2134      1.00000
    178      -9.1648      1.00000
    179      -9.0240      1.00000
    180      -9.0167      1.00000
    181      -9.0113      1.00000
    182      -8.8733      1.00000
    183      -8.8712      1.00000
    184      -8.7867      1.00000
    185      -8.6087      1.00000
    186      -8.4295      1.00000
    187      -8.4127      1.00000
    188      -8.4116      1.00000
    189      -7.7812      1.00000
    190      -7.6773      1.00000
    191      -7.6682      1.00000
    192       0.2621      1.00000
    193       0.2632      1.00000
    194       0.2686      1.00000
    195       0.2692      1.00000
    196       0.2757      1.00000
    197       0.2857      1.00000
    198       1.1713      1.00000
    199       1.1921      1.00000
    200       1.1933      1.00000
    201       1.2010      1.00000
    202       1.2175      1.00000
    203       1.2515      1.00000
    204       1.2519      1.00000
    205       1.2552      1.00000
    206       1.2609      1.00000
    207       1.2614      1.00000
    208       1.2886      1.00000
    209       1.3243      1.00000
    210       1.3257      1.00000
    211       1.3335      1.00000
    212       1.3441      1.00000
    213       1.3446      1.00000
    214       1.3527      1.00000
    215       1.3597      1.00000
    216       1.3747      1.00000
    217       1.3752      1.00000
    218       1.3867      1.00000
    219       1.4054      1.00000
    220       1.4249      1.00000
    221       1.4594      1.00000
    222       1.4632      1.00000
    223       1.4682      1.00000
    224       1.5879      1.00000
    225       1.5952      1.00000
    226       1.6054      1.00000
    227       1.6298      1.00000
    228       1.6315      1.00000
    229       1.6364      1.00000
    230       1.6400      1.00000
    231       1.6466      1.00000
    232       1.6761      1.00000
    233       1.6768      1.00000
    234       1.6837      1.00000
    235       1.6854      1.00000
    236       1.6946      1.00000
    237       1.6964      1.00000
    238       1.7188      1.00000
    239       1.7216      1.00000
    240       1.7256      1.00000
    241       1.7263      1.00000
    242       1.7439      1.00000
    243       1.7462      1.00000
    244       1.7918      1.00000
    245       1.8186      1.00000
    246       1.8226      1.00000
    247       1.8610      1.00000
    248       1.8726      1.00000
    249       1.8997      1.00000
    250       1.9142      1.00000
    251       1.9809      1.00000
    252       1.9870      1.00000
    253       2.0106      1.00000
    254       2.0155      1.00000
    255       2.0292      1.00000
    256       2.0397      1.00000
    257       2.0974      1.00000
    258       2.1060      1.00000
    259       2.1296      1.00000
    260       2.1531      1.00000
    261       2.1871      1.00000
    262       2.1915      1.00000
    263       2.2417      1.00000
    264       2.2519      1.00000
    265       2.2563      1.00000
    266       2.4910      1.00000
    267       2.4989      1.00000
    268       2.5077      1.00000
    269       2.5117      1.00000
    270       2.5169      1.00000
    271       2.5194      1.00000
    272       2.5416      1.00000
    273       2.5509      1.00000
    274       2.5656      1.00000
    275       2.6667      1.00000
    276       2.6892      1.00000
    277       2.6990      1.00000
    278       2.8857      1.00000
    279       2.9618      1.00000
    280       2.9770      1.00000
    281       2.9776      1.00000
    282       3.0041      1.00000
    283       3.0210      1.00000
    284       3.0349      1.00000
    285       3.0471      1.00000
    286       3.0731      1.00000
    287       3.0855      1.00000
    288       3.1164      1.00000
    289       3.1343      1.00000
    290       3.1351      1.00000
    291       3.1645      1.00000
    292       3.1849      1.00000
    293       3.1936      1.00000
    294       3.2010      1.00000
    295       3.2188      1.00000
    296       3.2384      1.00000
    297       3.2401      1.00000
    298       3.2731      1.00000
    299       3.2782      1.00000
    300       3.2853      1.00000
    301       3.3018      1.00000
    302       3.3101      1.00000
    303       3.3107      1.00000
    304       3.3261      1.00000
    305       3.3293      1.00000
    306       3.3356      1.00000
    307       3.3396      1.00000
    308       3.3632      1.00000
    309       3.3662      1.00000
    310       3.3802      1.00000
    311       3.3833      1.00000
    312       3.3883      1.00000
    313       3.4462      1.00000
    314       3.4522      1.00000
    315       3.4625      1.00000
    316       3.4626      1.00000
    317       3.4709      1.00000
    318       3.5222      1.00000
    319       3.5246      1.00000
    320       3.5346      1.00000
    321       3.5548      1.00000
    322       3.5798      1.00000
    323       3.6034      1.00000
    324       3.6139      1.00000
    325       3.6245      1.00000
    326       3.6297      1.00000
    327       3.6716      1.00000
    328       3.7115      1.00000
    329       3.7274      1.00000
    330       3.7383      1.00000
    331       3.7552      1.00000
    332       3.7930      1.00000
    333       3.7938      1.00000
    334       3.7997      1.00000
    335       3.8433      1.00000
    336       3.8465      1.00000
    337       3.8500      1.00000
    338       3.8712      1.00000
    339       3.8773      1.00000
    340       3.8815      1.00000
    341       3.8838      1.00000
    342       3.9054      1.00000
    343       3.9065      1.00000
    344       3.9074      1.00000
    345       3.9108      1.00000
    346       3.9130      1.00000
    347       3.9383      1.00000
    348       3.9471      1.00000
    349       3.9474      1.00000
    350       3.9838      1.00000
    351       4.0014      1.00000
    352       4.0046      1.00000
    353       4.0156      1.00000
    354       4.0963      1.00000
    355       4.1055      1.00000
    356       4.1088      1.00000
    357       4.3186      1.00000
    358       4.3624      1.00000
    359       4.3941      1.00000
    360       4.4054      1.00000
    361       4.4062      1.00000
    362       4.4209      1.00000
    363       4.4420      1.00000
    364       4.4503      1.00000
    365       4.4637      1.00000
    366       4.4682      1.00000
    367       4.4691      1.00000
    368       4.4840      1.00000
    369       4.6439      1.00000
    370       4.6451      1.00000
    371       4.6534      1.00000
    372       4.7092      1.00000
    373       4.7274      1.00000
    374       4.7290      1.00000
    375       4.7297      1.00000
    376       4.7427      1.00000
    377       4.7618      1.00000
    378       4.7758      1.00000
    379       4.7809      1.00000
    380       4.7889      1.00000
    381       7.7071      1.00000
    382       8.4645      0.00000
    383       8.4672      0.00000
    384       8.4818      0.00000
    385       8.4940      0.00000
    386       8.5501      0.00000
    387       8.5648      0.00000
    388       8.5651      0.00000
    389       8.5703      0.00000
    390       8.5711      0.00000
    391       8.5885      0.00000
    392       8.6214      0.00000
    393       8.6295      0.00000
    394       8.6390      0.00000
    395       8.6425      0.00000
    396       8.6427      0.00000
    397       8.6487      0.00000
    398       8.6525      0.00000
    399       8.6532      0.00000
    400       8.6548      0.00000
    401       8.6551      0.00000
    402       8.6588      0.00000
    403       8.6753      0.00000
    404       8.6772      0.00000
    405       8.6807      0.00000
    406       8.6833      0.00000
    407       8.6960      0.00000
    408       8.7030      0.00000
    409       8.7120      0.00000
    410       8.7157      0.00000
    411       8.7383      0.00000
    412       8.7456      0.00000
    413       8.7559      0.00000
    414       8.7630      0.00000
    415       8.7690      0.00000
    416       8.7703      0.00000
    417       8.7712      0.00000
    418       8.7737      0.00000
    419       8.7765      0.00000
    420       8.7775      0.00000
    421       8.7812      0.00000
    422       8.7843      0.00000
    423       8.7849      0.00000
    424       8.7856      0.00000
    425       8.7886      0.00000
    426       8.7893      0.00000
    427       8.7913      0.00000
    428       8.7924      0.00000
    429       8.7939      0.00000
    430       8.8017      0.00000
    431       8.8083      0.00000
    432       8.8133      0.00000
    433       8.8207      0.00000
    434       8.8214      0.00000
    435       8.8240      0.00000
    436       8.8315      0.00000
    437       8.8394      0.00000
    438       8.8444      0.00000
    439       8.8554      0.00000
    440       8.8557      0.00000
    441       8.8653      0.00000
    442       8.8658      0.00000
    443       8.8724      0.00000
    444       8.8798      0.00000
    445       8.8806      0.00000
    446       8.8862      0.00000
    447       8.8870      0.00000
    448       8.8872      0.00000
    449       8.8954      0.00000
    450       8.9031      0.00000
    451       8.9036      0.00000
    452       8.9295      0.00000
    453       8.9363      0.00000
    454       8.9510      0.00000
    455       8.9513      0.00000
    456       8.9621      0.00000
    457       8.9629      0.00000
    458       8.9666      0.00000
    459       8.9717      0.00000
    460       8.9745      0.00000
    461       8.9769      0.00000
    462       8.9784      0.00000
    463       8.9826      0.00000
    464       8.9869      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.758 -16.335   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.001  10.597  -0.002  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.002  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.000  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.000  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.001
  0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.001   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.001   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004   0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003   0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.001  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.758 -16.335   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.001  10.597  -0.002  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.002  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.000  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.000  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.001
  0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.001   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.001   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.001  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.003   0.001   0.010  -0.001  -0.000  -0.003  -0.011   0.012   0.001  -0.011   0.001  -0.002   0.003   0.000
  0.000   0.003   2.060   0.000  -0.000  -0.082  -0.000   0.000   0.005   0.003   0.001   0.001   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   2.060  -0.000  -0.000  -0.082   0.000   0.001   0.003  -0.002   0.006  -0.001   0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.082   0.000   0.000   0.018  -0.000  -0.000  -0.001   0.001  -0.003   0.000  -0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.011   0.005   0.001   0.002  -0.003  -0.000  -0.001   0.769  -0.009   0.001   0.014   0.003   0.151  -0.002   0.000
  0.000   0.012   0.003   0.003   0.000  -0.001  -0.001  -0.000  -0.009   0.767  -0.001  -0.010  -0.002  -0.002   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.001  -0.001   0.265  -0.005  -0.001   0.000  -0.000   0.047
  0.000  -0.011   0.001   0.006   0.000  -0.000  -0.003  -0.000   0.014  -0.010  -0.005   0.770   0.001   0.004  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.003  -0.002  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.151  -0.002   0.000   0.004   0.001   0.031  -0.000   0.000
  0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.002   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.002   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.004  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.047   0.000  -0.000  -0.000
  0.000   0.032   0.253   0.006  -0.004  -0.162  -0.005   0.002   0.037   0.010  -0.004  -0.012   0.014   0.007   0.001  -0.001
 -0.000   0.010  -0.006  -0.007   0.010   0.005   0.007  -0.014   0.034   0.100   0.012   0.051  -0.019   0.007   0.020   0.002
 -0.002   0.023   0.190  -0.007   0.001  -0.125  -0.003   0.002   0.030  -0.016   0.017   0.013   0.002   0.005  -0.004   0.003
  0.002  -0.029  -0.004  -0.313   0.001   0.008   0.204  -0.001   0.002  -0.009   0.012  -0.044   0.006   0.001  -0.001   0.002
 -0.001   0.042   0.001  -0.015   0.188   0.002   0.007  -0.126   0.018   0.013   0.032  -0.017   0.004   0.004   0.003   0.006
  0.004  -0.006   0.007   0.007  -0.005   0.001  -0.001   0.000  -0.017   0.020   0.003   0.006   0.010  -0.004   0.004   0.000
 -0.000  -0.044   0.011   0.001  -0.240  -0.006  -0.002   0.160   0.003  -0.016   0.006  -0.016   0.022   0.001  -0.003   0.001
 -0.000  -0.036  -0.320  -0.008   0.006   0.185   0.005  -0.002  -0.043  -0.012   0.004   0.012  -0.016  -0.007  -0.002   0.001
  0.000  -0.012   0.009   0.011  -0.013  -0.007  -0.008   0.015  -0.038  -0.111  -0.013  -0.057   0.021  -0.007  -0.022  -0.003
  0.002  -0.025  -0.241   0.007  -0.000   0.143   0.003  -0.002  -0.035   0.018  -0.019  -0.014  -0.003  -0.006   0.004  -0.003
 -0.002   0.033   0.006   0.397  -0.003  -0.009  -0.232   0.001  -0.002   0.010  -0.014   0.050  -0.007  -0.001   0.001  -0.002
  0.001  -0.048   0.000   0.019  -0.240  -0.002  -0.008   0.143  -0.021  -0.015  -0.035   0.019  -0.004  -0.004  -0.003  -0.006
 -0.004   0.006  -0.007  -0.008   0.005  -0.001   0.001  -0.000   0.018  -0.022  -0.004  -0.006  -0.011   0.004  -0.004  -0.000
 -0.000   0.050  -0.015  -0.003   0.306   0.007   0.003  -0.183  -0.003   0.018  -0.007   0.018  -0.025  -0.001   0.004  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.032   5.847   0.951   0.785   9.616
    3        2.032   5.847   0.949   0.783   9.611
    4        2.031   5.846   0.941   0.779   9.597
    5        2.030   5.844   0.929   0.774   9.576
    6        2.031   5.845   0.939   0.779   9.595
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.844   0.939   0.780   9.594
    9        2.042   5.840   1.025   0.813   9.719
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.940   0.780   9.595
   12        2.030   5.844   0.929   0.774   9.576
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.948   0.786   9.613
   16        2.030   5.844   0.929   0.773   9.576
   17        2.073   5.814   0.737   1.178   9.801
   18        2.030   5.845   0.935   0.776   9.586
   19        2.032   5.847   0.949   0.784   9.612
   20        2.042   5.840   1.024   0.813   9.718
   21        2.073   5.814   0.736   1.178   9.800
   22        2.032   5.847   0.948   0.786   9.613
   23        2.032   5.847   0.948   0.783   9.611
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.847   0.946   0.785   9.609
   26        2.032   5.847   0.948   0.786   9.613
   27        2.031   5.845   0.939   0.779   9.594
   28        2.030   5.845   0.935   0.776   9.586
   29        2.032   5.847   0.951   0.785   9.615
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.847   0.948   0.786   9.613
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.092
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.512   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.513   0.000   0.000   5.090
   45        1.576   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.086
   47        1.577   3.515   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.084
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.080
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.497   0.000   0.000   5.071
   73        1.576   3.506   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.577   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.082
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.577   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.509   0.000   0.000   5.085
   91        1.577   3.505   0.000   0.000   5.082
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.507   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.886  25.841 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7       -0.000   0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9        0.000   0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.884  -0.892
   18        0.000   0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.018   0.884   0.892
   22       -0.000  -0.000   0.001   0.010   0.011
   23        0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28       -0.000   0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32       -0.000   0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000   0.000
   34        0.000   0.004   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45        0.000   0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61        0.000   0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69        0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000   0.000
   77        0.001   0.010   0.000   0.000   0.011
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000  -0.000   0.000

    CHARGE:  cpu time      0.0750: real time      0.0750
    FORLOC:  cpu time      0.0146: real time      0.0146
    FORHF :  cpu time     54.4374: real time     54.4683
    FORNL :  cpu time      0.6433: real time      0.6440
    STRESS:  cpu time      1.9434: real time      1.9449
    FORCOR:  cpu time      0.2717: real time      0.2717
    FORHAR:  cpu time      0.0247: real time      0.0247
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.58733-18364.84579-18354.70039    -3.49093     1.09247   -12.29333
  Hartree  3586.35259  3584.63857  3586.32304    -1.59426     0.45532     3.34788
  E(xc)   -2770.20514 -2770.22572 -2770.20566    -0.00768     0.00237    -0.13569
  Local   -1465.33073 -1452.75762 -1465.19767     5.06184    -1.50323     6.98937
  n-local   724.57408   725.07103   724.60963     0.12348    -0.09464     1.56062
  augment  -572.51320  -572.90973  -572.50864     0.01775    -0.00846     1.57955
  Kinetic 15511.40391 15510.42244 15511.41402    -0.13738     0.01342    -1.46669
  Fock     -982.53817  -981.63941  -982.54857     0.05523    -0.04379    -1.80437
  -------------------------------------------------------------------------------------
  Total      37.32811    37.92588    37.35786     0.02806    -0.08653    -2.22265
  in kB      48.39297    49.16793    48.43154     0.03638    -0.11218    -2.88149
  external pressure =       48.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.185E+01 -.143E+02 -.126E+02   -.227E+01 0.141E+02 0.125E+02   0.326E+00 0.122E+00 0.643E-01   0.110E-02 0.563E-03 -.165E-04
   0.118E+02 0.917E+00 -.117E+02   -.118E+02 -.372E+00 0.116E+02   -.489E-01 -.430E+00 0.449E-01   0.628E-03 -.118E-03 -.931E-03
   0.124E+02 -.139E+02 -.204E+01   -.123E+02 0.137E+02 0.245E+01   -.570E-01 0.112E+00 -.320E+00   0.270E-03 -.281E-03 0.373E-03
   -.519E+01 -.713E+01 -.547E+01   0.522E+01 0.693E+01 0.548E+01   -.186E-01 0.152E+00 -.773E-02   -.743E-03 0.106E-03 -.585E-03
   -.373E+02 -.389E+02 -.457E+02   0.366E+02 0.388E+02 0.454E+02   0.542E+00 0.663E-01 0.249E+00   -.929E-03 -.108E-02 -.347E-03
   0.428E+02 0.398E+02 -.427E+02   -.425E+02 -.389E+02 0.425E+02   -.250E+00 -.731E+00 0.164E+00   0.894E-03 0.766E-03 0.877E-03
   0.504E+01 0.317E+01 -.521E+01   -.502E+01 -.334E+01 0.518E+01   -.128E-01 0.133E+00 0.171E-01   0.605E-03 0.329E-03 0.117E-02
   -.421E+02 -.469E+02 -.419E+02   0.413E+02 0.459E+02 0.412E+02   0.594E+00 0.722E+00 0.587E+00   -.108E-02 -.230E-03 -.308E-03
   0.118E+03 -.112E+03 -.118E+03   -.116E+03 0.111E+03 0.117E+03   -.106E+01 0.818E+00 0.107E+01   0.874E-03 -.133E-02 -.926E-03
   0.426E+02 0.398E+02 -.425E+02   -.424E+02 -.388E+02 0.422E+02   -.155E+00 -.735E+00 0.236E+00   0.523E-04 0.123E-02 0.268E-03
   0.416E+02 -.468E+02 0.420E+02   -.409E+02 0.459E+02 -.412E+02   -.581E+00 0.717E+00 -.592E+00   0.120E-02 -.582E-03 0.410E-03
   0.458E+02 -.390E+02 0.373E+02   -.455E+02 0.389E+02 -.366E+02   -.244E+00 0.692E-01 -.549E+00   0.744E-03 -.148E-03 0.322E-03
   0.536E+01 -.717E+01 0.519E+01   -.538E+01 0.696E+01 -.522E+01   0.138E-01 0.155E+00 0.247E-01   0.719E-03 0.631E-03 -.748E-03
   -.197E+02 0.233E+01 -.197E+02   0.200E+02 -.259E+01 0.200E+02   -.220E+00 0.191E+00 -.214E+00   -.618E-04 0.116E-02 0.529E-04
   0.807E+00 0.175E+02 -.190E+02   -.377E+00 -.179E+02 0.193E+02   -.332E+00 0.307E+00 -.262E+00   -.893E-03 -.668E-03 -.153E-03
   -.459E+02 -.390E+02 -.380E+02   0.456E+02 0.389E+02 0.373E+02   0.249E+00 0.708E-01 0.565E+00   -.369E-03 -.429E-03 0.955E-04
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.116E+03   0.220E+00 -.300E+00 0.215E+00   -.171E-02 0.739E-03 -.867E-03
   0.387E+02 0.413E+02 -.389E+02   -.385E+02 -.418E+02 0.387E+02   -.147E+00 0.352E+00 0.154E+00   0.135E-02 -.655E-03 0.482E-04
   -.132E+02 -.141E+02 0.179E+01   0.131E+02 0.139E+02 -.221E+01   0.750E-01 0.118E+00 0.324E+00   -.515E-03 0.649E-03 0.313E-04
   -.118E+03 -.113E+03 0.118E+03   0.117E+03 0.112E+03 -.116E+03   0.109E+01 0.834E+00 -.107E+01   -.198E-02 -.172E-02 0.635E-03
   0.115E+03 0.116E+03 0.115E+03   -.116E+03 -.116E+03 -.115E+03   -.212E+00 -.326E+00 -.217E+00   0.141E-02 0.113E-02 0.112E-02
   0.192E+02 0.173E+02 -.755E+00   -.195E+02 -.177E+02 0.318E+00   0.256E+00 0.312E+00 0.337E+00   0.467E-03 0.163E-03 0.381E-03
   -.190E+01 -.142E+02 0.134E+02   0.231E+01 0.140E+02 -.133E+02   -.318E+00 0.119E+00 -.813E-01   -.110E-02 0.636E-03 -.243E-03
   0.378E+02 -.390E+02 0.459E+02   -.371E+02 0.389E+02 -.456E+02   -.556E+00 0.687E-01 -.241E+00   0.909E-03 -.945E-03 -.265E-04
   0.196E+02 0.232E+01 0.195E+02   -.198E+02 -.259E+01 -.198E+02   0.219E+00 0.196E+00 0.230E+00   0.120E-02 0.395E-03 -.925E-03
   -.187E+02 0.177E+02 0.359E+00   0.190E+02 -.181E+02 0.626E-01   -.275E+00 0.302E+00 -.324E+00   -.709E-03 -.294E-03 -.417E-03
   -.434E+02 0.397E+02 0.430E+02   0.432E+02 -.388E+02 -.427E+02   0.171E+00 -.727E+00 -.246E+00   -.599E-03 0.408E-03 0.455E-03
   -.381E+02 0.422E+02 0.380E+02   0.379E+02 -.426E+02 -.379E+02   0.136E+00 0.331E+00 -.134E+00   -.120E-02 -.224E-03 0.356E-03
   -.120E+02 0.128E+01 0.120E+02   0.119E+02 -.718E+00 -.119E+02   0.421E-01 -.442E+00 -.448E-01   -.598E-03 -.424E-03 -.705E-03
   -.428E+02 0.399E+02 0.431E+02   0.424E+02 -.389E+02 -.429E+02   0.236E+00 -.738E+00 -.163E+00   -.178E-02 0.479E-03 0.642E-03
   -.351E+00 0.177E+02 0.189E+02   -.695E-01 -.181E+02 -.193E+02   0.322E+00 0.306E+00 0.273E+00   0.148E-02 0.712E-03 -.595E-03
   -.489E+01 0.283E+01 0.477E+01   0.490E+01 -.301E+01 -.477E+01   -.223E-02 0.140E+00 0.668E-02   0.296E-03 -.120E-03 -.371E-03
   -.188E+00 -.369E+01 0.258E+00   0.192E+00 0.392E+01 -.268E+00   -.983E-02 -.221E+00 0.638E-02   -.197E-03 -.426E-03 -.175E-03
   -.405E+02 0.398E+02 0.520E+01   0.413E+02 -.404E+02 -.517E+01   -.698E+00 0.542E+00 -.350E-01   -.126E-02 -.323E-03 -.372E-03
   -.274E+02 -.141E+02 0.271E+02   0.273E+02 0.153E+02 -.270E+02   0.704E-01 -.105E+01 -.508E-01   -.164E-03 -.670E-03 0.138E-03
   0.408E+02 0.395E+02 -.502E+01   -.416E+02 -.401E+02 0.495E+01   0.724E+00 0.517E+00 0.648E-01   0.612E-03 -.589E-04 0.369E-03
   0.695E-01 0.204E+01 0.992E-01   -.732E-01 -.224E+01 -.938E-01   -.419E-02 0.162E+00 -.208E-02   -.368E-03 -.939E-03 -.706E-04
   -.279E+02 -.275E+02 0.998E+01   0.279E+02 0.276E+02 -.108E+02   0.558E-01 -.100E+00 0.682E+00   -.331E-03 0.400E-04 0.111E-02
   0.402E+02 -.841E+01 0.402E+02   -.410E+02 0.864E+01 -.410E+02   0.691E+00 -.206E+00 0.689E+00   0.792E-03 0.189E-03 -.248E-03
   0.653E+01 0.678E+01 0.793E+01   -.705E+01 -.660E+01 -.792E+01   0.448E+00 -.164E+00 0.336E-02   -.453E-03 0.334E-03 0.285E-03
   -.679E+01 -.132E+01 0.674E+01   0.667E+01 0.164E+01 -.664E+01   0.104E+00 -.306E+00 -.801E-01   -.100E-06 0.114E-03 -.260E-03
   -.939E-01 -.594E+01 0.323E+00   0.115E+00 0.655E+01 -.342E+00   -.235E-01 -.543E+00 0.201E-01   -.190E-03 0.128E-02 -.870E-03
   -.799E+01 0.664E+01 -.637E+01   0.795E+01 -.643E+01 0.690E+01   0.324E-01 -.181E+00 -.461E+00   0.314E-03 -.149E-03 -.213E-03
   -.402E+02 -.868E+01 -.401E+02   0.410E+02 0.894E+01 0.409E+02   -.678E+00 -.228E+00 -.667E+00   -.476E-03 0.838E-03 -.148E-04
   -.121E+00 0.466E+01 0.281E+00   0.138E+00 -.591E+01 -.277E+00   -.261E-01 0.108E+01 -.486E-02   0.436E-03 -.635E-03 0.285E-03
   0.280E+02 -.276E+02 -.104E+02   -.279E+02 0.277E+02 0.112E+02   -.286E-01 -.109E+00 -.725E+00   0.300E-03 -.169E-02 -.664E-03
   -.495E+01 0.398E+02 0.406E+02   0.491E+01 -.405E+02 -.414E+02   0.373E-01 0.539E+00 0.707E+00   -.640E-04 0.101E-03 0.908E-03
   0.835E+01 0.761E+01 0.817E+01   -.838E+01 -.840E+01 -.818E+01   0.263E-01 0.685E+00 0.972E-02   0.154E-02 0.417E-03 -.114E-03
   -.133E+01 -.811E+01 0.739E+01   0.176E+01 0.823E+01 -.738E+01   -.376E+00 -.114E+00 0.215E-02   -.785E-03 0.110E-02 -.416E-03
   -.233E-01 -.367E+01 0.354E+00   0.565E-01 0.389E+01 -.383E+00   -.415E-01 -.203E+00 0.213E-01   0.209E-03 -.551E-03 0.454E-03
   0.781E+01 0.666E+01 0.673E+01   -.779E+01 -.647E+01 -.728E+01   -.249E-01 -.175E+00 0.481E+00   0.109E-02 0.467E-03 0.899E-03
   0.496E-01 -.978E+00 0.136E+00   -.481E-01 0.108E+01 -.134E+00   -.103E-01 -.110E+00 0.779E-03   0.830E-03 0.185E-02 -.679E-03
   -.761E+01 -.825E+01 0.145E+01   0.760E+01 0.837E+01 -.187E+01   0.137E-01 -.116E+00 0.364E+00   -.112E-03 -.525E-04 0.167E-03
   0.269E+02 -.141E+02 -.273E+02   -.268E+02 0.153E+02 0.272E+02   -.664E-01 -.105E+01 0.562E-01   0.213E-03 0.181E-03 -.544E-03
   -.653E+01 0.646E+01 -.797E+01   0.709E+01 -.626E+01 0.792E+01   -.496E+00 -.191E+00 0.483E-01   0.575E-04 0.189E-03 0.854E-03
   -.829E+01 0.755E+01 -.851E+01   0.828E+01 -.832E+01 0.852E+01   0.898E-02 0.667E+00 -.139E-02   -.783E-03 0.447E-04 -.143E-03
   -.972E+01 -.274E+02 0.276E+02   0.105E+02 0.276E+02 -.276E+02   -.689E+00 -.992E-01 -.519E-01   -.446E-03 -.102E-03 -.399E-04
   0.114E+00 0.218E+01 0.118E+00   -.112E+00 -.240E+01 -.102E+00   -.110E-01 0.168E+00 -.151E-01   0.461E-03 -.450E-03 0.203E-03
   0.752E+01 -.782E+01 -.121E+01   -.752E+01 0.793E+01 0.165E+01   0.684E-03 -.102E+00 -.380E+00   0.331E-03 -.163E-03 -.672E-03
   0.523E+01 0.395E+02 -.408E+02   -.517E+01 -.401E+02 0.416E+02   -.670E-01 0.516E+00 -.711E+00   -.882E-03 -.466E-03 0.343E-03
   0.668E+01 -.111E+01 -.688E+01   -.660E+01 0.141E+01 0.679E+01   -.700E-01 -.281E+00 0.922E-01   0.468E-03 0.729E-03 0.489E-03
   0.124E+01 -.783E+01 -.768E+01   -.167E+01 0.795E+01 0.767E+01   0.365E+00 -.108E+00 0.184E-01   -.646E-03 -.709E-03 0.286E-03
   0.102E+02 -.275E+02 -.282E+02   -.110E+02 0.276E+02 0.282E+02   0.692E+00 -.999E-01 0.322E-01   0.984E-03 -.528E-03 -.609E-03
   0.158E+01 0.109E+01 -.158E+01   0.105E-01 -.287E+01 -.202E-01   -.139E+01 0.154E+01 0.140E+01   -.361E-03 -.276E-03 -.413E-03
   -.215E+01 -.198E+01 -.178E+02   0.201E+01 0.203E+01 0.180E+02   0.117E+00 -.577E-01 -.118E+00   -.860E-03 0.641E-03 -.450E-03
   -.684E-01 -.183E+02 0.264E+00   0.652E-01 0.187E+02 -.285E+00   -.219E-02 -.316E+00 0.163E-01   -.637E-03 -.359E-03 0.694E-03
   -.125E+02 -.169E+02 -.126E+02   0.120E+02 0.169E+02 0.121E+02   0.477E+00 0.425E-01 0.468E+00   -.327E-03 0.121E-03 0.480E-03
   0.205E+02 -.197E+02 -.795E+02   -.218E+02 0.208E+02 0.795E+02   0.109E+01 -.944E+00 -.202E-01   -.694E-03 -.752E-03 0.695E-03
   0.185E+02 0.136E+02 -.189E+02   -.186E+02 -.132E+02 0.190E+02   0.996E-01 -.353E+00 -.946E-01   0.181E-03 0.397E-03 0.936E-03
   -.957E+00 0.220E+01 0.594E+00   0.100E+01 -.243E+01 -.958E+00   -.489E-01 0.187E+00 0.328E+00   -.150E-03 -.476E-03 0.646E-05
   0.291E+00 -.727E+02 0.105E+00   -.301E+00 0.718E+02 -.101E+00   0.460E-02 0.785E+00 -.689E-02   -.363E-03 -.444E-04 0.338E-03
   0.798E+02 -.195E+02 -.204E+02   -.798E+02 0.206E+02 0.217E+02   0.400E-01 -.936E+00 -.108E+01   0.103E-02 -.720E-03 0.307E-03
   -.234E+00 0.170E+02 0.296E+00   0.228E+00 -.170E+02 -.296E+00   0.857E-03 -.388E-01 -.161E-02   -.290E-03 -.972E-04 0.327E-03
   0.126E+02 -.170E+02 0.125E+02   -.120E+02 0.170E+02 -.119E+02   -.452E+00 0.304E-01 -.461E+00   0.192E-03 0.992E-03 -.605E-03
   0.244E+01 -.189E+01 0.175E+02   -.234E+01 0.195E+01 -.176E+02   -.105E+00 -.729E-01 0.131E+00   0.376E-03 0.917E-03 -.381E-03
   0.133E-01 0.374E+01 0.235E+00   -.144E-01 -.439E+01 -.235E+00   -.112E-01 0.549E+00 0.241E-02   -.878E-04 0.776E-03 -.635E-03
   -.151E+02 0.171E+02 -.150E+02   0.144E+02 -.166E+02 0.143E+02   0.624E+00 -.477E+00 0.655E+00   -.105E-02 -.403E-03 -.239E-04
   0.256E+01 0.232E+01 -.188E+02   -.270E+01 -.236E+01 0.190E+02   0.121E+00 0.270E-01 -.152E+00   0.348E-03 -.112E-02 -.316E-03
   -.794E+02 -.197E+02 0.201E+02   0.795E+02 0.208E+02 -.214E+02   -.330E-01 -.942E+00 0.107E+01   -.426E-03 -.303E-03 -.148E-03
   0.385E+00 0.887E+02 -.251E+00   -.408E+00 -.900E+02 0.266E+00   0.152E-01 0.106E+01 -.138E-01   0.950E-04 -.778E-04 0.592E-04
   0.184E+02 0.238E+01 -.234E+01   -.186E+02 -.243E+01 0.249E+01   0.165E+00 0.374E-01 -.135E+00   0.832E-03 -.277E-03 -.173E-03
   -.162E+01 0.992E+00 0.147E+01   0.132E-01 -.276E+01 0.122E+00   0.141E+01 0.154E+01 -.139E+01   -.575E-03 -.119E-03 -.548E-04
   -.198E+02 -.199E+02 0.797E+02   0.210E+02 0.210E+02 -.797E+02   -.105E+01 -.945E+00 0.551E-01   0.152E-03 -.597E-03 -.986E-04
   0.149E+02 0.170E+02 0.151E+02   -.142E+02 -.165E+02 -.144E+02   -.646E+00 -.484E+00 -.613E+00   0.755E-03 0.480E-03 0.365E-04
   0.801E+00 0.209E+01 -.783E+00   -.827E+00 -.231E+01 0.114E+01   0.183E-01 0.177E+00 -.300E+00   -.276E-03 0.386E-03 -.112E-02
   0.460E-01 -.185E+02 0.257E+00   -.365E-01 0.189E+02 -.255E+00   -.166E-01 -.328E+00 0.681E-03   0.432E-03 0.554E-05 -.484E-03
   0.175E+02 -.209E+01 0.237E+01   -.176E+02 0.215E+01 -.223E+01   0.121E+00 -.742E-01 -.124E+00   0.117E-02 -.135E-04 0.203E-03
   -.100E-02 0.193E+01 0.136E+00   0.107E-01 -.185E+01 -.139E+00   -.162E-01 -.751E-01 0.173E-02   0.558E-03 0.279E-03 0.208E-03
   -.187E+02 0.243E+01 0.238E+01   0.189E+02 -.248E+01 -.252E+01   -.187E+00 0.344E-01 0.123E+00   -.778E-03 -.535E-03 0.201E-03
   -.195E+02 0.134E+02 0.191E+02   0.197E+02 -.129E+02 -.192E+02   -.146E+00 -.377E+00 0.138E+00   -.651E-03 0.449E-03 -.784E-04
   -.230E+01 0.233E+01 0.185E+02   0.246E+01 -.236E+01 -.187E+02   -.149E+00 0.209E-01 0.199E+00   0.131E-03 -.185E-03 -.112E-03
   -.179E+02 -.196E+01 -.221E+01   0.181E+02 0.202E+01 0.211E+01   -.134E+00 -.702E-01 0.918E-01   -.336E-03 0.484E-03 -.564E-03
   -.736E-01 0.170E+02 0.356E+00   0.932E-01 -.170E+02 -.343E+00   -.296E-01 -.482E-01 -.165E-01   -.569E-03 0.140E-03 0.147E-02
   -.956E+00 0.213E+01 0.116E+01   0.133E+01 -.236E+01 -.121E+01   -.329E+00 0.176E+00 0.420E-01   0.380E-03 0.103E-03 -.164E-04
   0.636E+00 0.208E+01 -.630E+00   -.992E+00 -.230E+01 0.657E+00   0.310E+00 0.171E+00 -.279E-01   -.112E-03 -.428E-03 0.219E-03
 -----------------------------------------------------------------------------------------------
   0.225E-01 -.393E+01 -.235E+00   -.554E-12 0.160E-12 0.280E-12   -.183E+00 0.124E+01 0.381E+00   -.487E-03 0.188E-03 0.246E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37338      0.01228     -0.02954         0.001100     -0.000820     -0.004109
      8.07724      2.71689     -0.03022         0.005399     -0.006777     -0.005176
      8.07643      0.01237      2.67378         0.007224     -0.001165     -0.000923
      0.01314      0.02494     10.72739         0.001902      0.000818     -0.002638
      2.69108      2.71644     -0.00072        -0.004312     -0.004024     -0.001974
      5.38071      5.40645     -0.00658        -0.004399     -0.000621     -0.001301
      8.05687      8.06813     10.72159         0.001195      0.002883     -0.000671
      2.68548      0.05337      2.66773        -0.002777     -0.000876      0.000027
      5.47932      2.64073      2.56861        -0.001542      0.000389      0.000810
      8.05514      5.40662      2.66695        -0.001831      0.000353      0.005685
      5.38011      0.05402      5.36169        -0.001337     -0.002859      0.002506
      8.04975      2.71743      5.35618        -0.000450      0.000304      0.003544
      8.05137      0.02548      8.03365         0.000784     -0.001132     -0.001735
      0.00365      5.39236     -0.01251         0.005432      0.003074      0.005627
      2.69801      8.08575     -0.01290        -0.004169     -0.000193      0.002909
      0.01683      2.71755      2.67337         0.002868     -0.005467     -0.002372
      2.63432      5.48317      2.61675         0.001185      0.005810      0.004075
      5.37780      8.09285      2.66946         0.003644      0.001369      0.000204
     -0.01174      0.01226      5.35545         0.002856      0.002043      0.001752
      2.58754      2.64104      5.46075         0.000745     -0.005513      0.000366
      5.43066      5.48324      5.41322         0.002103     -0.000117      0.002742
      8.06054      8.08578      5.34922        -0.003370      0.002027      0.003627
      2.69215      0.01187      8.05916        -0.004203      0.002519     -0.002805
      5.37430      2.71773      8.03089         0.002345     -0.001530     -0.000495
      8.06011      5.39308      8.04315        -0.004271     -0.001840     -0.001661
      0.00347      8.08563      2.68219         0.006772      0.000253     -0.004712
      0.01037      5.40655      5.36437         0.001603      0.000457      0.001166
      2.68640      8.09319      5.36142         0.000369      0.001668      0.001277
     -0.01199      2.71637      8.05997        -0.001419     -0.007439     -0.001985
      2.68354      5.40632      8.03930        -0.002018     -0.001314     -0.006088
      5.36532      8.08554      8.04415         0.004731      0.003847     -0.008272
      0.00647      8.06797      8.04072         0.000748      0.002202      0.002159
      9.39938      4.04726      4.01633         0.000700     -0.003876     -0.002392
      1.28450      6.80119      4.05714         0.001675      0.000111      0.002120
      1.30712      4.03757      6.74114         0.007714      0.002870      0.001404
      6.78324      6.79978      3.97581        -0.001559     -0.001210     -0.006216
      9.39718      9.41559      4.01541        -0.000478      0.003350      0.003493
      1.32969      1.34204      4.04164         0.001838      0.003074     -0.002870
      6.76426      4.03114      6.74445        -0.002977     -0.004812     -0.005720
      9.41335      6.73098      6.69630         0.000205     -0.000628      0.000894
      1.34513      9.40727      6.70255         0.000739     -0.003209     -0.001035
      9.39680      4.04686      9.38120         0.001960      0.004604      0.004237
      1.35068      6.72969      9.36610        -0.000810      0.002272      0.001633
      1.30285      4.03001      1.28482         0.005666     -0.003394      0.003858
      4.03032      9.53472      4.01730        -0.002295      0.000784     -0.002936
      6.73773      1.34145      3.98643         0.000030      0.006302      0.001164
      3.99057      6.80008      6.76456        -0.002186      0.000020     -0.006731
      6.70686      9.45832      6.68988         0.000964      0.005424      0.002000
      9.37348      1.36952      6.69510         0.002108     -0.000657     -0.000633
      4.03120      4.04630      9.38443        -0.005759      0.001003     -0.002735
      6.71183      6.73001      9.39890        -0.002736     -0.005509      0.001088
      9.39704      9.41461      9.38131        -0.001415     -0.000849      0.002812
      1.35241      1.36789      9.40593         0.002973      0.004474      0.000246
      6.75915      4.03906      1.28733        -0.001435     -0.005778      0.004294
      9.38056      6.72970      1.33544        -0.004059     -0.003999      0.000453
      1.35730      9.45767      1.34029        -0.001405      0.000158      0.000435
      4.00739      1.34171      6.71729         0.000884      0.000359     -0.000551
      4.03189      9.41594      9.38146        -0.002445     -0.003486      0.000034
      6.71262      1.37108      9.35424        -0.002503     -0.000443      0.002639
      4.07186      6.79998      1.26496         0.001645     -0.001870      0.005001
      6.71876      9.40898      1.32828        -0.000276      0.000957      0.003250
      9.42383      1.37129      1.33488        -0.000419     -0.000845      0.000861
      4.06000      1.34083      1.31021         0.002806      0.008656      0.001500
      6.74922      1.34788      1.29763        -0.005254     -0.004296     -0.001643
      9.39972      4.04876      1.33687        -0.000681      0.002187      0.002091
      9.39887      1.36604      4.01571         0.001574      0.000929     -0.000487
      1.37244      1.38521      1.35508         0.001173      0.002564     -0.003675
      4.08840      4.01805      1.44852        -0.000151      0.004793     -0.001702
      6.71394      6.72025      1.33303         0.001913     -0.000523      0.000578
      9.40074      9.41565      1.33057        -0.001220      0.001794      0.003602
      4.03447      1.66527      4.01522         0.000373     -0.000912     -0.001348
      6.60396      4.01920      3.95901        -0.001109      0.001510     -0.000856
      9.39795      6.72229      4.01764         0.005003      0.002616     -0.003115
      6.69321      1.38679      6.67360        -0.001530     -0.003202      0.000177
      9.39882      4.04942      6.69432        -0.007562     -0.004967     -0.000245
      9.39844      1.36336      9.38147        -0.005059     -0.003192      0.001794
      1.30609      6.79348      1.29227        -0.000639     -0.002467      0.003283
      4.03076      9.43848      1.33416         0.002262     -0.000387      0.004313
      1.46470      4.01925      4.07054        -0.002948      0.000941     -0.001998
      4.03390      6.78788      4.01488         0.000200      0.007401      0.002423
      6.71176      9.43842      4.01746         0.001943      0.003790     -0.004698
      1.31748      1.34714      6.73014         0.005611      0.003643     -0.004367
      3.97864      4.01868      6.58837         0.001509      0.004060      0.004566
      6.75479      6.79392      6.74112        -0.002504     -0.003974     -0.003253
      9.39516      9.41603      6.69924         0.002286     -0.002921      0.001700
      4.03247      1.36587      9.38011        -0.001210      0.001681      0.003186
      6.70905      4.04926      9.37910         0.001293      0.000405      0.002246
      9.39713      6.73048      9.38240        -0.000589      0.000927     -0.000206
      1.35070      9.43940      4.01232         0.001801     -0.002258      0.000025
      1.34551      6.71849      6.70194         0.000620     -0.000173     -0.001738
      4.03589      9.43861      6.69546        -0.003450     -0.000887     -0.000479
      1.35164      4.04776      9.38246         0.002107      0.001748      0.003517
      4.03118      6.72260      9.38229        -0.004817     -0.000580     -0.005301
      6.71582      9.41591      9.37811        -0.004045     -0.003228      0.000659
      1.34743      9.41509      9.38406        -0.002960      0.000798     -0.002199
 -----------------------------------------------------------------------------------
    total drift:                               -0.119117     -0.647065      0.204414


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26305710 eV

  energy  without entropy=    -1021.26305710  energy(sigma->0) =    -1021.26305710

 d Force = 0.2231125E-03[ 0.463E-04, 0.400E-03]  d Energy = 0.2193757E-03 0.374E-05
 d Force = 0.6539293E+00[ 0.650E+00, 0.658E+00]  d Ewald  = 0.6539274E+00 0.192E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9639: real time      3.9658


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000219  1 .order   -0.000223   -0.000400   -0.000046
  (g-gl).g = 0.298E-03      g.g   = 0.329E-03  gl.gl    = 0.620E-03
 g(Force)  = 0.329E-03   g(Stress)= 0.000E+00 ortho     = 0.262E-04
 gamma     =   0.47993
 trial     =   1.17004
 opt step  =   1.32309  (harmonic =   1.32309) maximal distance =0.00150054
 next E    = -1021.263064   (d E  =  -0.00023)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.0717
    FEWALD:  cpu time      0.0043: real time      0.0043

 real space projection operators:
  total allocation   :      64482.69 KBytes
  max/ min on nodes  :       4794.62       3672.12

    ORTHCH:  cpu time      0.2112: real time      0.2112
     LOOP+:  cpu time    315.1515: real time    315.4746


--------------------------------------- Ionic step       57  -------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2680: real time      0.2684
    SETDIJ:  cpu time      3.7060: real time      3.7074
     EDDAV:  cpu time     25.8016: real time     25.8191
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0773: real time      0.0773
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.8550: real time     29.8746

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.5361189E-04  (-0.3447839E-03)
 number of electron     762.0000080 magnetization      -0.0000000
 augmentation part      -16.2526853 magnetization      -0.0000745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.81774796
  -Hartree energ DENC   =    -10757.23776691
  -exchange      EXHF   =      2069.64191518
  -V(xc)+E(xc)   XCENC  =      1528.30785690
  PAW double counting   =     61011.64271578   -60403.75854744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15438667
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26300312 eV

  energy without entropy =    -1021.26300312  energy(sigma->0) =    -1021.26300312
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2799: real time      0.2943
    SETDIJ:  cpu time      3.6983: real time      3.7004
     EDDAV:  cpu time     27.2984: real time     27.3170
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0773: real time      0.0778
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.3560: real time     31.3917

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.5428707E-04  (-0.2410818E-04)
 number of electron     762.0000080 magnetization      -0.0000000
 augmentation part      -16.2527258 magnetization      -0.0000767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.81774796
  -Hartree energ DENC   =    -10757.23990897
  -exchange      EXHF   =      2069.64186674
  -V(xc)+E(xc)   XCENC  =      1528.30781653
  PAW double counting   =     61011.61512970   -60403.73074578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15242566
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26305741 eV

  energy without entropy =    -1021.26305741  energy(sigma->0) =    -1021.26305741
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2805: real time      0.2949
    SETDIJ:  cpu time      3.6923: real time      3.6943
     EDDAV:  cpu time     27.7434: real time     27.7609
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0775: real time      0.0775
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7959: real time     31.8299

 eigenvalue-minimisations  :  3336
 total energy-change (2. order) :-0.4514885E-05  (-0.2887821E-05)
 number of electron     762.0000080 magnetization      -0.0000000
 augmentation part      -16.2527128 magnetization      -0.0000797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.81774796
  -Hartree energ DENC   =    -10757.23804606
  -exchange      EXHF   =      2069.64163640
  -V(xc)+E(xc)   XCENC  =      1528.30777736
  PAW double counting   =     61011.59285148   -60403.70829942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15419171
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26306192 eV

  energy without entropy =    -1021.26306192  energy(sigma->0) =    -1021.26306192
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2790: real time      0.2947
    SETDIJ:  cpu time      3.6912: real time      3.6927
     EDDAV:  cpu time     25.7237: real time     25.7405
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time     29.6950: real time     29.7290

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3057585E-07  (-0.4816823E-06)
 number of electron     762.0000080 magnetization      -0.0000000
 augmentation part      -16.2527128 magnetization      -0.0000797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55073.81774796
  -Hartree energ DENC   =    -10757.23605380
  -exchange      EXHF   =      2069.64146116
  -V(xc)+E(xc)   XCENC  =      1528.30771040
  PAW double counting   =     61011.58125716   -60403.69666652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15598039
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26306195 eV

  energy without entropy =    -1021.26306195  energy(sigma->0) =    -1021.26306195
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6723       2 -73.6568       3 -73.6759       4 -73.6793       5 -73.7395
       6 -73.6433       7 -73.6634       8 -73.7044       9 -73.5267      10 -73.6474
      11 -73.6999      12 -73.7390      13 -73.6832      14 -73.6120      15 -73.5926
      16 -73.7393      17 -69.8331      18 -73.6503      19 -73.6734      20 -73.5286
      21 -69.8347      22 -73.5925      23 -73.6763      24 -73.7383      25 -73.6148
      26 -73.5958      27 -73.6452      28 -73.6520      29 -73.6604      30 -73.6503
      31 -73.5946      32 -73.6602      33 -61.2903      34 -61.1395      35 -61.3062
      36 -61.1384      37 -61.3760      38 -61.3233      39 -61.1731      40 -61.2242
      41 -61.2679      42 -61.3752      43 -61.2249      44 -61.1729      45 -61.2936
      46 -61.3265      47 -61.1397      48 -61.2121      49 -61.2537      50 -61.2893
      51 -61.2255      52 -61.2179      53 -61.2518      54 -61.3072      55 -61.2267
      56 -61.2138      57 -61.3239      58 -61.3765      59 -61.2528      60 -61.1381
      61 -61.2688      62 -61.2502      63 -61.3256      64 -61.4842      65 -61.2151
      66 -61.2524      67 -61.3303      68 -61.1506      69 -61.2371      70 -61.2972
      71 -61.2538      72 -61.1517      73 -61.1764      74 -61.3284      75 -61.2139
      76 -61.3211      77 -61.2819      78 -61.2105      79 -61.1499      80 -61.0250
      81 -61.2106      82 -61.4815      83 -61.1521      84 -61.2847      85 -61.2951
      86 -61.2515      87 -61.2134      88 -61.2826      89 -61.2113      90 -61.2367
      91 -61.2100      92 -61.2162      93 -61.1776      94 -61.2970      95 -61.2941



 E-fermi :   7.9403     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9402725582

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5293      1.00000
      2     -30.3878      1.00000
      3     -30.3870      1.00000
      4     -30.3789      1.00000
      5     -30.3751      1.00000
      6     -30.3717      1.00000
      7     -30.3413      1.00000
      8     -30.3196      1.00000
      9     -30.3123      1.00000
     10     -30.3112      1.00000
     11     -30.3089      1.00000
     12     -30.3015      1.00000
     13     -30.2988      1.00000
     14     -30.2851      1.00000
     15     -30.2822      1.00000
     16     -30.2766      1.00000
     17     -30.2706      1.00000
     18     -30.2640      1.00000
     19     -30.2607      1.00000
     20     -30.2573      1.00000
     21     -30.2516      1.00000
     22     -30.2245      1.00000
     23     -30.2181      1.00000
     24     -30.2124      1.00000
     25     -30.2069      1.00000
     26     -30.1913      1.00000
     27     -30.1894      1.00000
     28     -30.1843      1.00000
     29     -30.1769      1.00000
     30     -30.1640      1.00000
     31     -28.3571      1.00000
     32     -27.9263      1.00000
     33     -16.1033      1.00000
     34     -16.0434      1.00000
     35     -16.0386      1.00000
     36     -15.7726      1.00000
     37     -15.6933      1.00000
     38     -15.6862      1.00000
     39     -15.6778      1.00000
     40     -15.4082      1.00000
     41     -15.3129      1.00000
     42     -15.2963      1.00000
     43     -15.2817      1.00000
     44     -15.2697      1.00000
     45     -15.2540      1.00000
     46     -15.2514      1.00000
     47     -15.2411      1.00000
     48     -15.2106      1.00000
     49     -15.1797      1.00000
     50     -15.1790      1.00000
     51     -15.1644      1.00000
     52     -15.1635      1.00000
     53     -15.1605      1.00000
     54     -15.1469      1.00000
     55     -15.1402      1.00000
     56     -15.1383      1.00000
     57     -15.1377      1.00000
     58     -15.1350      1.00000
     59     -15.1155      1.00000
     60     -15.1063      1.00000
     61     -15.0994      1.00000
     62     -15.0943      1.00000
     63     -15.0738      1.00000
     64     -15.0168      1.00000
     65     -15.0054      1.00000
     66     -14.9271      1.00000
     67     -14.8959      1.00000
     68     -14.8725      1.00000
     69     -14.5870      1.00000
     70     -14.4441      1.00000
     71     -14.4396      1.00000
     72     -14.4310      1.00000
     73     -14.3768      1.00000
     74     -14.3475      1.00000
     75     -14.3432      1.00000
     76     -14.3171      1.00000
     77     -14.2699      1.00000
     78     -14.2659      1.00000
     79     -14.2582      1.00000
     80     -14.2292      1.00000
     81     -13.8380      1.00000
     82     -13.2828      1.00000
     83     -13.1841      1.00000
     84     -13.1724      1.00000
     85     -13.1572      1.00000
     86     -13.1561      1.00000
     87     -13.1191      1.00000
     88     -13.1150      1.00000
     89     -12.9946      1.00000
     90     -12.7790      1.00000
     91     -12.7733      1.00000
     92     -12.7619      1.00000
     93     -12.7375      1.00000
     94     -12.7367      1.00000
     95     -12.3360      1.00000
     96     -12.0691      1.00000
     97     -12.0627      1.00000
     98     -12.0399      1.00000
     99     -12.0388      1.00000
    100     -12.0353      1.00000
    101     -12.0342      1.00000
    102     -12.0017      1.00000
    103     -11.9804      1.00000
    104     -11.9664      1.00000
    105     -11.9499      1.00000
    106     -11.8979      1.00000
    107     -11.8773      1.00000
    108     -11.7082      1.00000
    109     -11.7017      1.00000
    110     -11.6971      1.00000
    111     -11.6894      1.00000
    112     -11.6784      1.00000
    113     -11.6712      1.00000
    114     -11.6606      1.00000
    115     -11.6601      1.00000
    116     -11.6598      1.00000
    117     -11.6476      1.00000
    118     -11.6380      1.00000
    119     -11.6224      1.00000
    120     -11.6209      1.00000
    121     -11.6141      1.00000
    122     -11.6123      1.00000
    123     -11.6065      1.00000
    124     -11.6049      1.00000
    125     -11.6014      1.00000
    126     -11.5945      1.00000
    127     -11.5932      1.00000
    128     -11.5909      1.00000
    129     -11.5907      1.00000
    130     -11.5879      1.00000
    131     -11.5796      1.00000
    132     -11.5643      1.00000
    133     -11.5606      1.00000
    134     -11.3976      1.00000
    135     -11.3834      1.00000
    136     -11.3479      1.00000
    137     -11.3266      1.00000
    138     -11.0432      1.00000
    139     -10.9971      1.00000
    140     -10.9308      1.00000
    141     -10.9278      1.00000
    142     -10.6887      1.00000
    143     -10.3787      1.00000
    144     -10.0796      1.00000
    145     -10.0703      1.00000
    146     -10.0536      1.00000
    147     -10.0288      1.00000
    148     -10.0141      1.00000
    149      -9.9841      1.00000
    150      -9.9597      1.00000
    151      -9.9364      1.00000
    152      -9.9321      1.00000
    153      -9.9117      1.00000
    154      -9.8476      1.00000
    155      -9.6532      1.00000
    156      -9.6084      1.00000
    157      -9.5727      1.00000
    158      -9.5682      1.00000
    159      -9.5587      1.00000
    160      -9.5204      1.00000
    161      -9.5083      1.00000
    162      -9.4984      1.00000
    163      -9.4934      1.00000
    164      -9.4415      1.00000
    165      -9.4310      1.00000
    166      -9.4296      1.00000
    167      -9.4194      1.00000
    168      -9.3701      1.00000
    169      -9.3646      1.00000
    170      -9.3535      1.00000
    171      -9.2949      1.00000
    172      -9.2891      1.00000
    173      -9.2720      1.00000
    174      -9.2507      1.00000
    175      -9.2409      1.00000
    176      -9.2293      1.00000
    177      -9.2137      1.00000
    178      -9.1648      1.00000
    179      -9.0248      1.00000
    180      -9.0174      1.00000
    181      -9.0114      1.00000
    182      -8.8730      1.00000
    183      -8.8716      1.00000
    184      -8.7866      1.00000
    185      -8.6083      1.00000
    186      -8.4301      1.00000
    187      -8.4120      1.00000
    188      -8.4112      1.00000
    189      -7.7811      1.00000
    190      -7.6771      1.00000
    191      -7.6682      1.00000
    192       0.2621      1.00000
    193       0.2632      1.00000
    194       0.2686      1.00000
    195       0.2692      1.00000
    196       0.2757      1.00000
    197       0.2857      1.00000
    198       1.1713      1.00000
    199       1.1918      1.00000
    200       1.1936      1.00000
    201       1.2010      1.00000
    202       1.2176      1.00000
    203       1.2516      1.00000
    204       1.2518      1.00000
    205       1.2552      1.00000
    206       1.2610      1.00000
    207       1.2615      1.00000
    208       1.2886      1.00000
    209       1.3242      1.00000
    210       1.3257      1.00000
    211       1.3335      1.00000
    212       1.3441      1.00000
    213       1.3446      1.00000
    214       1.3527      1.00000
    215       1.3597      1.00000
    216       1.3748      1.00000
    217       1.3753      1.00000
    218       1.3866      1.00000
    219       1.4055      1.00000
    220       1.4250      1.00000
    221       1.4594      1.00000
    222       1.4632      1.00000
    223       1.4683      1.00000
    224       1.5879      1.00000
    225       1.5953      1.00000
    226       1.6054      1.00000
    227       1.6299      1.00000
    228       1.6313      1.00000
    229       1.6362      1.00000
    230       1.6403      1.00000
    231       1.6467      1.00000
    232       1.6760      1.00000
    233       1.6768      1.00000
    234       1.6836      1.00000
    235       1.6854      1.00000
    236       1.6945      1.00000
    237       1.6963      1.00000
    238       1.7189      1.00000
    239       1.7216      1.00000
    240       1.7256      1.00000
    241       1.7263      1.00000
    242       1.7438      1.00000
    243       1.7461      1.00000
    244       1.7918      1.00000
    245       1.8187      1.00000
    246       1.8226      1.00000
    247       1.8612      1.00000
    248       1.8724      1.00000
    249       1.8998      1.00000
    250       1.9143      1.00000
    251       1.9809      1.00000
    252       1.9869      1.00000
    253       2.0106      1.00000
    254       2.0155      1.00000
    255       2.0291      1.00000
    256       2.0397      1.00000
    257       2.0974      1.00000
    258       2.1059      1.00000
    259       2.1296      1.00000
    260       2.1530      1.00000
    261       2.1870      1.00000
    262       2.1915      1.00000
    263       2.2417      1.00000
    264       2.2518      1.00000
    265       2.2564      1.00000
    266       2.4910      1.00000
    267       2.4989      1.00000
    268       2.5075      1.00000
    269       2.5118      1.00000
    270       2.5170      1.00000
    271       2.5194      1.00000
    272       2.5416      1.00000
    273       2.5509      1.00000
    274       2.5657      1.00000
    275       2.6667      1.00000
    276       2.6892      1.00000
    277       2.6991      1.00000
    278       2.8858      1.00000
    279       2.9618      1.00000
    280       2.9771      1.00000
    281       2.9777      1.00000
    282       3.0041      1.00000
    283       3.0210      1.00000
    284       3.0348      1.00000
    285       3.0471      1.00000
    286       3.0730      1.00000
    287       3.0854      1.00000
    288       3.1164      1.00000
    289       3.1344      1.00000
    290       3.1352      1.00000
    291       3.1645      1.00000
    292       3.1849      1.00000
    293       3.1936      1.00000
    294       3.2010      1.00000
    295       3.2188      1.00000
    296       3.2379      1.00000
    297       3.2406      1.00000
    298       3.2730      1.00000
    299       3.2783      1.00000
    300       3.2853      1.00000
    301       3.3018      1.00000
    302       3.3096      1.00000
    303       3.3111      1.00000
    304       3.3260      1.00000
    305       3.3295      1.00000
    306       3.3355      1.00000
    307       3.3395      1.00000
    308       3.3632      1.00000
    309       3.3661      1.00000
    310       3.3803      1.00000
    311       3.3834      1.00000
    312       3.3883      1.00000
    313       3.4461      1.00000
    314       3.4522      1.00000
    315       3.4624      1.00000
    316       3.4626      1.00000
    317       3.4712      1.00000
    318       3.5222      1.00000
    319       3.5245      1.00000
    320       3.5345      1.00000
    321       3.5547      1.00000
    322       3.5798      1.00000
    323       3.6035      1.00000
    324       3.6138      1.00000
    325       3.6244      1.00000
    326       3.6295      1.00000
    327       3.6716      1.00000
    328       3.7116      1.00000
    329       3.7274      1.00000
    330       3.7385      1.00000
    331       3.7553      1.00000
    332       3.7934      1.00000
    333       3.7935      1.00000
    334       3.7998      1.00000
    335       3.8436      1.00000
    336       3.8467      1.00000
    337       3.8498      1.00000
    338       3.8713      1.00000
    339       3.8773      1.00000
    340       3.8816      1.00000
    341       3.8837      1.00000
    342       3.9057      1.00000
    343       3.9065      1.00000
    344       3.9074      1.00000
    345       3.9106      1.00000
    346       3.9129      1.00000
    347       3.9384      1.00000
    348       3.9470      1.00000
    349       3.9472      1.00000
    350       3.9836      1.00000
    351       4.0011      1.00000
    352       4.0049      1.00000
    353       4.0157      1.00000
    354       4.0963      1.00000
    355       4.1052      1.00000
    356       4.1091      1.00000
    357       4.3187      1.00000
    358       4.3623      1.00000
    359       4.3941      1.00000
    360       4.4054      1.00000
    361       4.4061      1.00000
    362       4.4208      1.00000
    363       4.4420      1.00000
    364       4.4505      1.00000
    365       4.4638      1.00000
    366       4.4682      1.00000
    367       4.4690      1.00000
    368       4.4840      1.00000
    369       4.6440      1.00000
    370       4.6451      1.00000
    371       4.6535      1.00000
    372       4.7094      1.00000
    373       4.7276      1.00000
    374       4.7290      1.00000
    375       4.7296      1.00000
    376       4.7427      1.00000
    377       4.7618      1.00000
    378       4.7760      1.00000
    379       4.7808      1.00000
    380       4.7889      1.00000
    381       7.7025      1.00000
    382       8.4645      0.00000
    383       8.4673      0.00000
    384       8.4817      0.00000
    385       8.4941      0.00000
    386       8.5502      0.00000
    387       8.5646      0.00000
    388       8.5650      0.00000
    389       8.5707      0.00000
    390       8.5715      0.00000
    391       8.5887      0.00000
    392       8.6214      0.00000
    393       8.6295      0.00000
    394       8.6391      0.00000
    395       8.6425      0.00000
    396       8.6426      0.00000
    397       8.6488      0.00000
    398       8.6530      0.00000
    399       8.6534      0.00000
    400       8.6538      0.00000
    401       8.6556      0.00000
    402       8.6592      0.00000
    403       8.6745      0.00000
    404       8.6783      0.00000
    405       8.6808      0.00000
    406       8.6832      0.00000
    407       8.6962      0.00000
    408       8.7031      0.00000
    409       8.7129      0.00000
    410       8.7148      0.00000
    411       8.7383      0.00000
    412       8.7454      0.00000
    413       8.7559      0.00000
    414       8.7631      0.00000
    415       8.7691      0.00000
    416       8.7702      0.00000
    417       8.7714      0.00000
    418       8.7739      0.00000
    419       8.7765      0.00000
    420       8.7776      0.00000
    421       8.7812      0.00000
    422       8.7844      0.00000
    423       8.7848      0.00000
    424       8.7856      0.00000
    425       8.7886      0.00000
    426       8.7894      0.00000
    427       8.7913      0.00000
    428       8.7924      0.00000
    429       8.7940      0.00000
    430       8.8018      0.00000
    431       8.8084      0.00000
    432       8.8134      0.00000
    433       8.8206      0.00000
    434       8.8216      0.00000
    435       8.8240      0.00000
    436       8.8315      0.00000
    437       8.8393      0.00000
    438       8.8445      0.00000
    439       8.8554      0.00000
    440       8.8559      0.00000
    441       8.8655      0.00000
    442       8.8659      0.00000
    443       8.8724      0.00000
    444       8.8800      0.00000
    445       8.8806      0.00000
    446       8.8865      0.00000
    447       8.8870      0.00000
    448       8.8871      0.00000
    449       8.8954      0.00000
    450       8.9031      0.00000
    451       8.9036      0.00000
    452       8.9296      0.00000
    453       8.9363      0.00000
    454       8.9510      0.00000
    455       8.9514      0.00000
    456       8.9623      0.00000
    457       8.9630      0.00000
    458       8.9667      0.00000
    459       8.9717      0.00000
    460       8.9744      0.00000
    461       8.9770      0.00000
    462       8.9787      0.00000
    463       8.9823      0.00000
    464       8.9841      0.00000
 Fermi energy:         7.9402725582

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5293      1.00000
      2     -30.3878      1.00000
      3     -30.3870      1.00000
      4     -30.3789      1.00000
      5     -30.3751      1.00000
      6     -30.3717      1.00000
      7     -30.3413      1.00000
      8     -30.3196      1.00000
      9     -30.3123      1.00000
     10     -30.3113      1.00000
     11     -30.3087      1.00000
     12     -30.3015      1.00000
     13     -30.2988      1.00000
     14     -30.2851      1.00000
     15     -30.2822      1.00000
     16     -30.2767      1.00000
     17     -30.2702      1.00000
     18     -30.2636      1.00000
     19     -30.2616      1.00000
     20     -30.2573      1.00000
     21     -30.2516      1.00000
     22     -30.2246      1.00000
     23     -30.2182      1.00000
     24     -30.2124      1.00000
     25     -30.2068      1.00000
     26     -30.1910      1.00000
     27     -30.1892      1.00000
     28     -30.1845      1.00000
     29     -30.1772      1.00000
     30     -30.1639      1.00000
     31     -28.3548      1.00000
     32     -27.9284      1.00000
     33     -16.1033      1.00000
     34     -16.0434      1.00000
     35     -16.0386      1.00000
     36     -15.7726      1.00000
     37     -15.6933      1.00000
     38     -15.6863      1.00000
     39     -15.6778      1.00000
     40     -15.4082      1.00000
     41     -15.3128      1.00000
     42     -15.2963      1.00000
     43     -15.2817      1.00000
     44     -15.2697      1.00000
     45     -15.2540      1.00000
     46     -15.2515      1.00000
     47     -15.2411      1.00000
     48     -15.2106      1.00000
     49     -15.1797      1.00000
     50     -15.1790      1.00000
     51     -15.1643      1.00000
     52     -15.1635      1.00000
     53     -15.1605      1.00000
     54     -15.1469      1.00000
     55     -15.1402      1.00000
     56     -15.1383      1.00000
     57     -15.1377      1.00000
     58     -15.1350      1.00000
     59     -15.1155      1.00000
     60     -15.1063      1.00000
     61     -15.0995      1.00000
     62     -15.0943      1.00000
     63     -15.0738      1.00000
     64     -15.0168      1.00000
     65     -15.0054      1.00000
     66     -14.9267      1.00000
     67     -14.8963      1.00000
     68     -14.8725      1.00000
     69     -14.5870      1.00000
     70     -14.4441      1.00000
     71     -14.4396      1.00000
     72     -14.4310      1.00000
     73     -14.3768      1.00000
     74     -14.3475      1.00000
     75     -14.3433      1.00000
     76     -14.3172      1.00000
     77     -14.2691      1.00000
     78     -14.2656      1.00000
     79     -14.2591      1.00000
     80     -14.2295      1.00000
     81     -13.8380      1.00000
     82     -13.2828      1.00000
     83     -13.1841      1.00000
     84     -13.1724      1.00000
     85     -13.1569      1.00000
     86     -13.1564      1.00000
     87     -13.1191      1.00000
     88     -13.1149      1.00000
     89     -12.9946      1.00000
     90     -12.7790      1.00000
     91     -12.7732      1.00000
     92     -12.7619      1.00000
     93     -12.7375      1.00000
     94     -12.7367      1.00000
     95     -12.3360      1.00000
     96     -12.0692      1.00000
     97     -12.0627      1.00000
     98     -12.0398      1.00000
     99     -12.0386      1.00000
    100     -12.0355      1.00000
    101     -12.0343      1.00000
    102     -12.0018      1.00000
    103     -11.9804      1.00000
    104     -11.9664      1.00000
    105     -11.9498      1.00000
    106     -11.8978      1.00000
    107     -11.8773      1.00000
    108     -11.7082      1.00000
    109     -11.7017      1.00000
    110     -11.6971      1.00000
    111     -11.6894      1.00000
    112     -11.6784      1.00000
    113     -11.6712      1.00000
    114     -11.6611      1.00000
    115     -11.6598      1.00000
    116     -11.6597      1.00000
    117     -11.6476      1.00000
    118     -11.6380      1.00000
    119     -11.6224      1.00000
    120     -11.6209      1.00000
    121     -11.6141      1.00000
    122     -11.6123      1.00000
    123     -11.6064      1.00000
    124     -11.6048      1.00000
    125     -11.6014      1.00000
    126     -11.5944      1.00000
    127     -11.5931      1.00000
    128     -11.5911      1.00000
    129     -11.5908      1.00000
    130     -11.5880      1.00000
    131     -11.5797      1.00000
    132     -11.5643      1.00000
    133     -11.5606      1.00000
    134     -11.3976      1.00000
    135     -11.3834      1.00000
    136     -11.3478      1.00000
    137     -11.3266      1.00000
    138     -11.0434      1.00000
    139     -10.9980      1.00000
    140     -10.9303      1.00000
    141     -10.9267      1.00000
    142     -10.6886      1.00000
    143     -10.3784      1.00000
    144     -10.0796      1.00000
    145     -10.0703      1.00000
    146     -10.0536      1.00000
    147     -10.0288      1.00000
    148     -10.0142      1.00000
    149      -9.9844      1.00000
    150      -9.9616      1.00000
    151      -9.9348      1.00000
    152      -9.9341      1.00000
    153      -9.9092      1.00000
    154      -9.8472      1.00000
    155      -9.6534      1.00000
    156      -9.6084      1.00000
    157      -9.5716      1.00000
    158      -9.5682      1.00000
    159      -9.5603      1.00000
    160      -9.5203      1.00000
    161      -9.5081      1.00000
    162      -9.4984      1.00000
    163      -9.4936      1.00000
    164      -9.4418      1.00000
    165      -9.4308      1.00000
    166      -9.4295      1.00000
    167      -9.4190      1.00000
    168      -9.3701      1.00000
    169      -9.3645      1.00000
    170      -9.3535      1.00000
    171      -9.2957      1.00000
    172      -9.2881      1.00000
    173      -9.2720      1.00000
    174      -9.2511      1.00000
    175      -9.2409      1.00000
    176      -9.2287      1.00000
    177      -9.2135      1.00000
    178      -9.1648      1.00000
    179      -9.0241      1.00000
    180      -9.0167      1.00000
    181      -9.0114      1.00000
    182      -8.8734      1.00000
    183      -8.8713      1.00000
    184      -8.7868      1.00000
    185      -8.6087      1.00000
    186      -8.4296      1.00000
    187      -8.4128      1.00000
    188      -8.4118      1.00000
    189      -7.7813      1.00000
    190      -7.6773      1.00000
    191      -7.6683      1.00000
    192       0.2621      1.00000
    193       0.2632      1.00000
    194       0.2686      1.00000
    195       0.2692      1.00000
    196       0.2757      1.00000
    197       0.2857      1.00000
    198       1.1714      1.00000
    199       1.1921      1.00000
    200       1.1934      1.00000
    201       1.2011      1.00000
    202       1.2176      1.00000
    203       1.2516      1.00000
    204       1.2520      1.00000
    205       1.2552      1.00000
    206       1.2609      1.00000
    207       1.2615      1.00000
    208       1.2886      1.00000
    209       1.3242      1.00000
    210       1.3257      1.00000
    211       1.3336      1.00000
    212       1.3442      1.00000
    213       1.3446      1.00000
    214       1.3527      1.00000
    215       1.3597      1.00000
    216       1.3748      1.00000
    217       1.3753      1.00000
    218       1.3866      1.00000
    219       1.4055      1.00000
    220       1.4250      1.00000
    221       1.4595      1.00000
    222       1.4633      1.00000
    223       1.4682      1.00000
    224       1.5879      1.00000
    225       1.5953      1.00000
    226       1.6054      1.00000
    227       1.6298      1.00000
    228       1.6316      1.00000
    229       1.6364      1.00000
    230       1.6400      1.00000
    231       1.6466      1.00000
    232       1.6760      1.00000
    233       1.6767      1.00000
    234       1.6837      1.00000
    235       1.6853      1.00000
    236       1.6945      1.00000
    237       1.6964      1.00000
    238       1.7189      1.00000
    239       1.7216      1.00000
    240       1.7257      1.00000
    241       1.7263      1.00000
    242       1.7438      1.00000
    243       1.7461      1.00000
    244       1.7918      1.00000
    245       1.8187      1.00000
    246       1.8226      1.00000
    247       1.8610      1.00000
    248       1.8726      1.00000
    249       1.8998      1.00000
    250       1.9143      1.00000
    251       1.9809      1.00000
    252       1.9869      1.00000
    253       2.0106      1.00000
    254       2.0155      1.00000
    255       2.0292      1.00000
    256       2.0397      1.00000
    257       2.0974      1.00000
    258       2.1059      1.00000
    259       2.1296      1.00000
    260       2.1530      1.00000
    261       2.1870      1.00000
    262       2.1915      1.00000
    263       2.2417      1.00000
    264       2.2518      1.00000
    265       2.2563      1.00000
    266       2.4910      1.00000
    267       2.4989      1.00000
    268       2.5077      1.00000
    269       2.5118      1.00000
    270       2.5170      1.00000
    271       2.5194      1.00000
    272       2.5416      1.00000
    273       2.5509      1.00000
    274       2.5657      1.00000
    275       2.6667      1.00000
    276       2.6892      1.00000
    277       2.6991      1.00000
    278       2.8858      1.00000
    279       2.9618      1.00000
    280       2.9771      1.00000
    281       2.9777      1.00000
    282       3.0041      1.00000
    283       3.0210      1.00000
    284       3.0349      1.00000
    285       3.0471      1.00000
    286       3.0730      1.00000
    287       3.0854      1.00000
    288       3.1164      1.00000
    289       3.1344      1.00000
    290       3.1352      1.00000
    291       3.1645      1.00000
    292       3.1849      1.00000
    293       3.1936      1.00000
    294       3.2010      1.00000
    295       3.2188      1.00000
    296       3.2384      1.00000
    297       3.2401      1.00000
    298       3.2731      1.00000
    299       3.2782      1.00000
    300       3.2853      1.00000
    301       3.3018      1.00000
    302       3.3101      1.00000
    303       3.3107      1.00000
    304       3.3261      1.00000
    305       3.3294      1.00000
    306       3.3356      1.00000
    307       3.3396      1.00000
    308       3.3631      1.00000
    309       3.3662      1.00000
    310       3.3802      1.00000
    311       3.3834      1.00000
    312       3.3883      1.00000
    313       3.4461      1.00000
    314       3.4522      1.00000
    315       3.4625      1.00000
    316       3.4626      1.00000
    317       3.4710      1.00000
    318       3.5221      1.00000
    319       3.5246      1.00000
    320       3.5346      1.00000
    321       3.5547      1.00000
    322       3.5797      1.00000
    323       3.6033      1.00000
    324       3.6138      1.00000
    325       3.6244      1.00000
    326       3.6296      1.00000
    327       3.6716      1.00000
    328       3.7116      1.00000
    329       3.7275      1.00000
    330       3.7384      1.00000
    331       3.7553      1.00000
    332       3.7930      1.00000
    333       3.7939      1.00000
    334       3.7998      1.00000
    335       3.8434      1.00000
    336       3.8465      1.00000
    337       3.8501      1.00000
    338       3.8712      1.00000
    339       3.8772      1.00000
    340       3.8816      1.00000
    341       3.8838      1.00000
    342       3.9054      1.00000
    343       3.9064      1.00000
    344       3.9074      1.00000
    345       3.9108      1.00000
    346       3.9130      1.00000
    347       3.9384      1.00000
    348       3.9470      1.00000
    349       3.9472      1.00000
    350       3.9837      1.00000
    351       4.0014      1.00000
    352       4.0047      1.00000
    353       4.0157      1.00000
    354       4.0963      1.00000
    355       4.1055      1.00000
    356       4.1088      1.00000
    357       4.3186      1.00000
    358       4.3623      1.00000
    359       4.3941      1.00000
    360       4.4054      1.00000
    361       4.4062      1.00000
    362       4.4209      1.00000
    363       4.4420      1.00000
    364       4.4504      1.00000
    365       4.4637      1.00000
    366       4.4682      1.00000
    367       4.4691      1.00000
    368       4.4840      1.00000
    369       4.6440      1.00000
    370       4.6451      1.00000
    371       4.6535      1.00000
    372       4.7093      1.00000
    373       4.7275      1.00000
    374       4.7290      1.00000
    375       4.7297      1.00000
    376       4.7427      1.00000
    377       4.7618      1.00000
    378       4.7758      1.00000
    379       4.7809      1.00000
    380       4.7889      1.00000
    381       7.7067      1.00000
    382       8.4645      0.00000
    383       8.4672      0.00000
    384       8.4818      0.00000
    385       8.4940      0.00000
    386       8.5501      0.00000
    387       8.5648      0.00000
    388       8.5652      0.00000
    389       8.5704      0.00000
    390       8.5712      0.00000
    391       8.5886      0.00000
    392       8.6214      0.00000
    393       8.6295      0.00000
    394       8.6390      0.00000
    395       8.6425      0.00000
    396       8.6427      0.00000
    397       8.6487      0.00000
    398       8.6525      0.00000
    399       8.6533      0.00000
    400       8.6549      0.00000
    401       8.6551      0.00000
    402       8.6589      0.00000
    403       8.6753      0.00000
    404       8.6772      0.00000
    405       8.6807      0.00000
    406       8.6833      0.00000
    407       8.6961      0.00000
    408       8.7031      0.00000
    409       8.7121      0.00000
    410       8.7157      0.00000
    411       8.7383      0.00000
    412       8.7456      0.00000
    413       8.7558      0.00000
    414       8.7630      0.00000
    415       8.7691      0.00000
    416       8.7703      0.00000
    417       8.7712      0.00000
    418       8.7738      0.00000
    419       8.7766      0.00000
    420       8.7775      0.00000
    421       8.7812      0.00000
    422       8.7843      0.00000
    423       8.7850      0.00000
    424       8.7857      0.00000
    425       8.7886      0.00000
    426       8.7893      0.00000
    427       8.7913      0.00000
    428       8.7924      0.00000
    429       8.7939      0.00000
    430       8.8017      0.00000
    431       8.8083      0.00000
    432       8.8134      0.00000
    433       8.8207      0.00000
    434       8.8214      0.00000
    435       8.8240      0.00000
    436       8.8316      0.00000
    437       8.8394      0.00000
    438       8.8444      0.00000
    439       8.8554      0.00000
    440       8.8557      0.00000
    441       8.8653      0.00000
    442       8.8658      0.00000
    443       8.8724      0.00000
    444       8.8799      0.00000
    445       8.8807      0.00000
    446       8.8862      0.00000
    447       8.8870      0.00000
    448       8.8873      0.00000
    449       8.8954      0.00000
    450       8.9031      0.00000
    451       8.9036      0.00000
    452       8.9295      0.00000
    453       8.9363      0.00000
    454       8.9510      0.00000
    455       8.9514      0.00000
    456       8.9623      0.00000
    457       8.9630      0.00000
    458       8.9667      0.00000
    459       8.9717      0.00000
    460       8.9745      0.00000
    461       8.9769      0.00000
    462       8.9784      0.00000
    463       8.9826      0.00000
    464       8.9869      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.758 -16.335   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.001  10.597  -0.002  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.002  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.000  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.000  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.001
  0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.001   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.001   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004   0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003   0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.001  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.758 -16.335   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.001  10.597  -0.002  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.002  10.596   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.000  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.000  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.001
  0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.001   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.001   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.001  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.003   0.001   0.010  -0.001  -0.000  -0.003  -0.011   0.012   0.001  -0.011   0.001  -0.002   0.003   0.000
  0.000   0.003   2.060   0.000  -0.000  -0.082  -0.000   0.000   0.005   0.003   0.001   0.001   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   2.060  -0.000  -0.000  -0.082   0.000   0.001   0.003  -0.002   0.006  -0.001   0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.082   0.000   0.000   0.018  -0.000  -0.000  -0.001   0.001  -0.003   0.000  -0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.011   0.005   0.001   0.002  -0.003  -0.000  -0.001   0.769  -0.009   0.001   0.014   0.003   0.151  -0.002   0.000
  0.000   0.012   0.003   0.003   0.000  -0.001  -0.001  -0.000  -0.009   0.767  -0.001  -0.010  -0.002  -0.002   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.001  -0.001   0.265  -0.005  -0.001   0.000  -0.000   0.047
  0.000  -0.011   0.001   0.006   0.000  -0.000  -0.003  -0.000   0.014  -0.010  -0.005   0.770   0.001   0.004  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.003  -0.002  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.151  -0.002   0.000   0.004   0.001   0.031  -0.000   0.000
  0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.002   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.002   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.004  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.047   0.000  -0.000  -0.000
  0.000   0.032   0.253   0.006  -0.004  -0.162  -0.005   0.002   0.037   0.010  -0.004  -0.012   0.014   0.007   0.001  -0.001
 -0.000   0.010  -0.006  -0.007   0.010   0.005   0.007  -0.014   0.034   0.100   0.012   0.052  -0.019   0.007   0.020   0.002
 -0.002   0.023   0.189  -0.007   0.001  -0.125  -0.003   0.002   0.030  -0.016   0.017   0.012   0.002   0.006  -0.004   0.003
  0.002  -0.029  -0.004  -0.313   0.001   0.008   0.204  -0.001   0.002  -0.009   0.012  -0.044   0.006   0.001  -0.001   0.002
 -0.001   0.043   0.001  -0.015   0.188   0.002   0.007  -0.126   0.019   0.013   0.032  -0.017   0.004   0.004   0.003   0.006
  0.004  -0.006   0.007   0.007  -0.005   0.001  -0.001   0.000  -0.017   0.020   0.003   0.006   0.010  -0.004   0.004   0.000
 -0.000  -0.044   0.011   0.001  -0.240  -0.006  -0.002   0.160   0.002  -0.016   0.006  -0.016   0.022   0.001  -0.003   0.001
 -0.000  -0.036  -0.320  -0.008   0.006   0.185   0.005  -0.002  -0.043  -0.012   0.004   0.012  -0.016  -0.007  -0.002   0.001
  0.000  -0.011   0.009   0.011  -0.013  -0.007  -0.008   0.015  -0.038  -0.111  -0.013  -0.057   0.021  -0.007  -0.022  -0.003
  0.002  -0.026  -0.241   0.007  -0.000   0.143   0.003  -0.002  -0.035   0.017  -0.019  -0.014  -0.003  -0.006   0.004  -0.003
 -0.002   0.033   0.006   0.397  -0.003  -0.009  -0.232   0.002  -0.002   0.011  -0.014   0.050  -0.007  -0.001   0.001  -0.002
  0.001  -0.048   0.000   0.019  -0.240  -0.002  -0.008   0.143  -0.021  -0.015  -0.035   0.018  -0.004  -0.004  -0.003  -0.006
 -0.004   0.006  -0.007  -0.008   0.006  -0.001   0.001  -0.000   0.018  -0.022  -0.004  -0.006  -0.011   0.004  -0.004  -0.000
 -0.000   0.050  -0.015  -0.003   0.306   0.007   0.003  -0.183  -0.002   0.018  -0.007   0.018  -0.025  -0.001   0.004  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.032   5.847   0.951   0.785   9.616
    3        2.032   5.847   0.949   0.783   9.611
    4        2.031   5.846   0.941   0.779   9.597
    5        2.030   5.844   0.929   0.774   9.576
    6        2.031   5.845   0.939   0.779   9.595
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.844   0.939   0.780   9.594
    9        2.042   5.840   1.025   0.813   9.719
   10        2.031   5.845   0.939   0.779   9.593
   11        2.031   5.844   0.940   0.780   9.595
   12        2.030   5.844   0.929   0.774   9.576
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.948   0.786   9.613
   16        2.030   5.844   0.929   0.773   9.576
   17        2.073   5.814   0.737   1.178   9.801
   18        2.030   5.845   0.935   0.776   9.586
   19        2.032   5.847   0.949   0.784   9.612
   20        2.042   5.840   1.024   0.813   9.718
   21        2.073   5.814   0.736   1.178   9.800
   22        2.032   5.847   0.948   0.786   9.613
   23        2.032   5.847   0.948   0.783   9.611
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.847   0.946   0.785   9.609
   26        2.032   5.847   0.948   0.786   9.612
   27        2.031   5.845   0.939   0.779   9.594
   28        2.030   5.845   0.935   0.776   9.586
   29        2.032   5.847   0.951   0.785   9.615
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.847   0.948   0.786   9.613
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.092
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.512   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.084
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.513   0.000   0.000   5.090
   45        1.576   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.086
   47        1.577   3.515   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.084
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.079
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.509   0.000   0.000   5.086
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.497   0.000   0.000   5.071
   73        1.576   3.507   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.577   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.083
   81        1.577   3.505   0.000   0.000   5.082
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.577   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.509   0.000   0.000   5.085
   91        1.577   3.505   0.000   0.000   5.082
   92        1.577   3.505   0.000   0.000   5.081
   93        1.576   3.507   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.886  25.841 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2        0.000   0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7       -0.000   0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9        0.000   0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.010  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.884  -0.892
   18        0.000   0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.019   0.884   0.892
   22       -0.000  -0.000   0.001   0.010   0.011
   23        0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28       -0.000   0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32       -0.000   0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000   0.000
   34        0.000   0.004   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000   0.000
   42        0.000   0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45        0.000   0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50       -0.000   0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61        0.000   0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69       -0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000   0.000
   77        0.001   0.010   0.000   0.000   0.011
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.010
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000  -0.000   0.000

    CHARGE:  cpu time      0.0756: real time      0.0756
    FORLOC:  cpu time      0.0145: real time      0.0146
    FORHF :  cpu time     55.5057: real time     55.5367
    FORNL :  cpu time      0.6429: real time      0.6429
    STRESS:  cpu time      1.9389: real time      1.9405
    FORCOR:  cpu time      0.2730: real time      0.2730
    FORHAR:  cpu time      0.0257: real time      0.0257
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.61253-18364.86634-18354.73965    -3.48555     0.94183   -12.30049
  Hartree  3586.33482  3584.61540  3586.27831    -1.58961     0.38401     3.34245
  E(xc)   -2770.20473 -2770.22528 -2770.20518    -0.00767     0.00210    -0.13570
  Local   -1465.28927 -1452.71546 -1465.11523     5.05216    -1.28287     7.00132
  n-local   724.58130   725.07281   724.60492     0.12199    -0.09546     1.56055
  augment  -572.51410  -572.91083  -572.50985     0.01766    -0.00768     1.58018
  Kinetic 15511.40107 15510.41908 15511.41244    -0.13816     0.01068    -1.46538
  Fock     -982.53813  -981.63835  -982.54747     0.05575    -0.04148    -1.80609
  -------------------------------------------------------------------------------------
  Total      37.33052    37.92312    37.35040     0.02657    -0.08888    -2.22315
  in kB      48.39610    49.16436    48.42187     0.03444    -0.11522    -2.88213
  external pressure =       48.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.184E+01 -.143E+02 -.126E+02   -.226E+01 0.141E+02 0.125E+02   0.326E+00 0.123E+00 0.649E-01   0.147E-02 0.140E-02 -.358E-03
   0.118E+02 0.911E+00 -.116E+02   -.118E+02 -.369E+00 0.116E+02   -.487E-01 -.429E+00 0.441E-01   0.251E-02 0.836E-04 -.309E-02
   0.124E+02 -.139E+02 -.205E+01   -.123E+02 0.137E+02 0.246E+01   -.579E-01 0.113E+00 -.319E+00   0.108E-02 -.298E-03 0.508E-03
   -.519E+01 -.712E+01 -.544E+01   0.522E+01 0.692E+01 0.546E+01   -.192E-01 0.151E+00 -.859E-02   -.813E-03 0.105E-02 -.214E-02
   -.372E+02 -.389E+02 -.457E+02   0.365E+02 0.388E+02 0.453E+02   0.541E+00 0.651E-01 0.249E+00   -.301E-02 -.428E-02 -.124E-02
   0.428E+02 0.398E+02 -.427E+02   -.425E+02 -.389E+02 0.425E+02   -.249E+00 -.731E+00 0.164E+00   0.168E-02 0.133E-02 0.240E-02
   0.503E+01 0.316E+01 -.522E+01   -.502E+01 -.334E+01 0.520E+01   -.126E-01 0.133E+00 0.173E-01   0.198E-02 0.189E-02 0.198E-02
   -.420E+02 -.469E+02 -.419E+02   0.413E+02 0.459E+02 0.411E+02   0.593E+00 0.721E+00 0.586E+00   -.327E-02 -.112E-02 -.139E-02
   0.118E+03 -.112E+03 -.118E+03   -.116E+03 0.111E+03 0.117E+03   -.106E+01 0.817E+00 0.107E+01   0.398E-03 -.360E-02 -.280E-02
   0.425E+02 0.397E+02 -.425E+02   -.423E+02 -.388E+02 0.422E+02   -.156E+00 -.734E+00 0.236E+00   -.869E-03 0.213E-02 0.853E-03
   0.416E+02 -.468E+02 0.420E+02   -.409E+02 0.459E+02 -.412E+02   -.581E+00 0.717E+00 -.592E+00   0.933E-03 -.235E-02 0.119E-02
   0.458E+02 -.390E+02 0.373E+02   -.455E+02 0.389E+02 -.366E+02   -.244E+00 0.696E-01 -.549E+00   0.198E-02 0.115E-04 0.435E-03
   0.533E+01 -.717E+01 0.519E+01   -.535E+01 0.696E+01 -.522E+01   0.143E-01 0.155E+00 0.245E-01   0.286E-02 0.175E-02 -.138E-02
   -.197E+02 0.231E+01 -.197E+02   0.200E+02 -.257E+01 0.199E+02   -.220E+00 0.192E+00 -.214E+00   0.665E-04 0.219E-02 -.414E-03
   0.813E+00 0.175E+02 -.190E+02   -.385E+00 -.179E+02 0.193E+02   -.331E+00 0.307E+00 -.263E+00   -.184E-02 -.183E-03 -.968E-03
   -.459E+02 -.390E+02 -.380E+02   0.456E+02 0.389E+02 0.373E+02   0.250E+00 0.708E-01 0.565E+00   0.795E-04 -.212E-02 -.122E-02
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.116E+03   0.219E+00 -.300E+00 0.214E+00   -.308E-02 0.948E-03 -.195E-02
   0.386E+02 0.413E+02 -.389E+02   -.385E+02 -.418E+02 0.387E+02   -.147E+00 0.351E+00 0.154E+00   0.168E-02 -.154E-02 0.444E-03
   -.132E+02 -.141E+02 0.178E+01   0.131E+02 0.139E+02 -.220E+01   0.754E-01 0.118E+00 0.323E+00   0.160E-03 0.194E-02 0.192E-04
   -.118E+03 -.113E+03 0.118E+03   0.117E+03 0.112E+03 -.116E+03   0.109E+01 0.832E+00 -.107E+01   -.507E-02 -.577E-02 0.158E-02
   0.115E+03 0.116E+03 0.115E+03   -.116E+03 -.116E+03 -.115E+03   -.212E+00 -.326E+00 -.215E+00   0.284E-02 0.166E-02 0.266E-02
   0.192E+02 0.173E+02 -.778E+00   -.195E+02 -.177E+02 0.340E+00   0.257E+00 0.313E+00 0.338E+00   0.119E-02 0.819E-03 0.208E-02
   -.186E+01 -.142E+02 0.134E+02   0.227E+01 0.140E+02 -.133E+02   -.319E+00 0.119E+00 -.818E-01   -.329E-02 0.149E-02 -.280E-03
   0.378E+02 -.389E+02 0.459E+02   -.371E+02 0.388E+02 -.455E+02   -.556E+00 0.679E-01 -.241E+00   0.836E-03 -.248E-02 0.531E-03
   0.195E+02 0.232E+01 0.195E+02   -.198E+02 -.259E+01 -.198E+02   0.220E+00 0.196E+00 0.229E+00   0.335E-02 0.172E-02 -.164E-02
   -.187E+02 0.177E+02 0.374E+00   0.190E+02 -.181E+02 0.481E-01   -.275E+00 0.302E+00 -.324E+00   -.678E-03 0.752E-03 -.166E-02
   -.434E+02 0.397E+02 0.430E+02   0.431E+02 -.387E+02 -.427E+02   0.171E+00 -.727E+00 -.246E+00   -.748E-03 0.370E-03 0.173E-02
   -.381E+02 0.422E+02 0.380E+02   0.379E+02 -.426E+02 -.378E+02   0.135E+00 0.332E+00 -.133E+00   -.237E-02 0.462E-03 0.140E-02
   -.120E+02 0.130E+01 0.120E+02   0.119E+02 -.740E+00 -.119E+02   0.421E-01 -.442E+00 -.454E-01   -.367E-03 -.145E-02 -.116E-02
   -.427E+02 0.398E+02 0.430E+02   0.424E+02 -.389E+02 -.428E+02   0.235E+00 -.737E+00 -.162E+00   -.421E-02 0.483E-03 0.233E-02
   -.372E+00 0.176E+02 0.189E+02   -.505E-01 -.180E+02 -.193E+02   0.323E+00 0.306E+00 0.273E+00   0.329E-02 0.272E-02 -.113E-02
   -.492E+01 0.282E+01 0.477E+01   0.492E+01 -.300E+01 -.477E+01   -.842E-03 0.140E+00 0.651E-02   0.185E-02 0.134E-02 -.463E-03
   -.178E+00 -.367E+01 0.249E+00   0.182E+00 0.391E+01 -.259E+00   -.921E-02 -.220E+00 0.632E-02   -.703E-03 -.169E-02 -.263E-03
   -.405E+02 0.398E+02 0.521E+01   0.413E+02 -.404E+02 -.517E+01   -.698E+00 0.542E+00 -.354E-01   -.280E-02 -.339E-03 -.298E-03
   -.273E+02 -.140E+02 0.271E+02   0.273E+02 0.152E+02 -.270E+02   0.718E-01 -.105E+01 -.516E-01   -.892E-03 -.239E-02 0.107E-02
   0.408E+02 0.395E+02 -.501E+01   -.416E+02 -.401E+02 0.494E+01   0.725E+00 0.517E+00 0.672E-01   0.116E-02 -.593E-03 0.434E-03
   0.719E-01 0.205E+01 0.958E-01   -.754E-01 -.225E+01 -.911E-01   -.471E-02 0.162E+00 -.126E-02   -.240E-03 -.167E-02 -.917E-04
   -.279E+02 -.275E+02 0.994E+01   0.279E+02 0.276E+02 -.107E+02   0.565E-01 -.993E-01 0.681E+00   -.645E-03 -.399E-03 0.337E-02
   0.402E+02 -.841E+01 0.402E+02   -.410E+02 0.864E+01 -.410E+02   0.691E+00 -.206E+00 0.689E+00   0.175E-02 0.687E-03 -.107E-02
   0.654E+01 0.678E+01 0.792E+01   -.707E+01 -.660E+01 -.791E+01   0.449E+00 -.164E+00 0.209E-02   -.130E-02 0.819E-03 0.133E-02
   -.679E+01 -.132E+01 0.673E+01   0.667E+01 0.164E+01 -.663E+01   0.104E+00 -.306E+00 -.816E-01   0.338E-03 0.386E-03 0.973E-04
   -.873E-01 -.595E+01 0.332E+00   0.108E+00 0.656E+01 -.349E+00   -.235E-01 -.543E+00 0.203E-01   -.377E-03 0.264E-02 -.188E-02
   -.800E+01 0.664E+01 -.636E+01   0.796E+01 -.644E+01 0.690E+01   0.335E-01 -.182E+00 -.461E+00   0.115E-02 -.251E-03 -.868E-03
   -.402E+02 -.869E+01 -.401E+02   0.410E+02 0.894E+01 0.409E+02   -.677E+00 -.228E+00 -.667E+00   -.163E-02 0.875E-03 -.393E-03
   -.125E+00 0.466E+01 0.268E+00   0.142E+00 -.591E+01 -.263E+00   -.261E-01 0.108E+01 -.534E-02   0.547E-03 -.153E-02 0.999E-03
   0.280E+02 -.275E+02 -.104E+02   -.279E+02 0.277E+02 0.112E+02   -.287E-01 -.108E+00 -.724E+00   0.659E-03 -.443E-02 -.236E-02
   -.494E+01 0.398E+02 0.406E+02   0.491E+01 -.405E+02 -.414E+02   0.375E-01 0.541E+00 0.708E+00   -.343E-03 0.781E-03 0.205E-02
   0.833E+01 0.762E+01 0.817E+01   -.836E+01 -.840E+01 -.817E+01   0.284E-01 0.685E+00 0.972E-02   0.337E-02 0.738E-03 0.180E-03
   -.133E+01 -.812E+01 0.738E+01   0.176E+01 0.824E+01 -.737E+01   -.376E+00 -.113E+00 -.106E-02   -.149E-02 0.238E-02 -.312E-03
   -.120E-01 -.365E+01 0.356E+00   0.454E-01 0.386E+01 -.385E+00   -.412E-01 -.202E+00 0.217E-01   -.114E-03 -.196E-02 0.796E-03
   0.779E+01 0.664E+01 0.672E+01   -.776E+01 -.646E+01 -.728E+01   -.256E-01 -.176E+00 0.481E+00   0.284E-02 0.173E-02 0.190E-02
   0.225E-01 -.102E+01 0.139E+00   -.214E-01 0.112E+01 -.137E+00   -.118E-01 -.111E+00 0.601E-03   0.297E-02 0.543E-02 -.145E-02
   -.761E+01 -.824E+01 0.144E+01   0.760E+01 0.837E+01 -.186E+01   0.132E-01 -.115E+00 0.363E+00   0.223E-04 -.431E-03 0.119E-02
   0.269E+02 -.141E+02 -.272E+02   -.268E+02 0.153E+02 0.272E+02   -.651E-01 -.106E+01 0.568E-01   0.651E-04 0.865E-03 -.180E-02
   -.654E+01 0.645E+01 -.797E+01   0.710E+01 -.624E+01 0.792E+01   -.496E+00 -.193E+00 0.511E-01   0.531E-03 0.108E-02 0.141E-02
   -.828E+01 0.754E+01 -.851E+01   0.827E+01 -.831E+01 0.852E+01   0.770E-02 0.667E+00 -.133E-02   -.126E-02 0.118E-02 -.583E-04
   -.969E+01 -.274E+02 0.276E+02   0.105E+02 0.276E+02 -.276E+02   -.687E+00 -.976E-01 -.524E-01   -.233E-02 -.875E-03 0.127E-03
   0.112E+00 0.219E+01 0.111E+00   -.110E+00 -.241E+01 -.943E-01   -.112E-01 0.167E+00 -.148E-01   0.872E-03 -.941E-03 0.411E-03
   0.751E+01 -.781E+01 -.120E+01   -.751E+01 0.793E+01 0.164E+01   0.289E-03 -.102E+00 -.379E+00   0.841E-03 -.357E-03 -.180E-02
   0.525E+01 0.395E+02 -.408E+02   -.518E+01 -.401E+02 0.416E+02   -.673E-01 0.517E+00 -.712E+00   -.183E-02 -.953E-03 0.572E-03
   0.666E+01 -.112E+01 -.688E+01   -.658E+01 0.143E+01 0.679E+01   -.717E-01 -.281E+00 0.933E-01   0.146E-02 0.205E-02 0.541E-03
   0.123E+01 -.781E+01 -.768E+01   -.166E+01 0.793E+01 0.767E+01   0.362E+00 -.109E+00 0.191E-01   -.941E-04 -.162E-02 0.263E-03
   0.102E+02 -.275E+02 -.282E+02   -.110E+02 0.276E+02 0.282E+02   0.692E+00 -.992E-01 0.328E-01   0.218E-02 -.126E-02 -.173E-02
   0.161E+01 0.111E+01 -.158E+01   -.158E-01 -.289E+01 -.175E-01   -.139E+01 0.154E+01 0.140E+01   -.211E-02 -.625E-03 -.813E-03
   -.214E+01 -.199E+01 -.178E+02   0.200E+01 0.203E+01 0.180E+02   0.117E+00 -.543E-01 -.116E+00   -.168E-02 0.594E-03 -.189E-02
   -.669E-01 -.183E+02 0.247E+00   0.641E-01 0.186E+02 -.268E+00   -.306E-02 -.314E+00 0.163E-01   -.786E-03 -.117E-02 0.167E-02
   -.125E+02 -.169E+02 -.126E+02   0.120E+02 0.169E+02 0.121E+02   0.477E+00 0.416E-01 0.468E+00   -.934E-03 0.317E-03 0.593E-03
   0.205E+02 -.197E+02 -.795E+02   -.218E+02 0.208E+02 0.795E+02   0.109E+01 -.943E+00 -.215E-01   -.130E-02 -.248E-02 0.195E-02
   0.185E+02 0.136E+02 -.189E+02   -.186E+02 -.132E+02 0.190E+02   0.101E+00 -.353E+00 -.964E-01   -.208E-03 0.521E-03 0.261E-02
   -.957E+00 0.221E+01 0.599E+00   0.100E+01 -.244E+01 -.964E+00   -.484E-01 0.188E+00 0.330E+00   -.513E-04 -.116E-02 -.880E-03
   0.314E+00 -.727E+02 0.937E-01   -.325E+00 0.718E+02 -.895E-01   0.590E-02 0.785E+00 -.643E-02   -.170E-02 -.349E-03 0.570E-03
   0.797E+02 -.195E+02 -.204E+02   -.798E+02 0.206E+02 0.217E+02   0.387E-01 -.936E+00 -.108E+01   0.257E-02 -.147E-02 0.951E-03
   -.231E+00 0.170E+02 0.292E+00   0.225E+00 -.170E+02 -.292E+00   0.148E-02 -.379E-01 -.263E-02   -.773E-03 -.328E-03 0.107E-02
   0.125E+02 -.170E+02 0.125E+02   -.120E+02 0.170E+02 -.119E+02   -.452E+00 0.303E-01 -.462E+00   0.578E-03 0.227E-02 -.879E-03
   0.243E+01 -.190E+01 0.175E+02   -.232E+01 0.196E+01 -.176E+02   -.106E+00 -.728E-01 0.133E+00   0.176E-02 0.232E-02 -.745E-03
   0.784E-02 0.375E+01 0.245E+00   -.907E-02 -.439E+01 -.244E+00   -.120E-01 0.547E+00 0.245E-02   0.536E-03 0.165E-02 -.145E-02
   -.151E+02 0.171E+02 -.150E+02   0.144E+02 -.166E+02 0.143E+02   0.623E+00 -.478E+00 0.655E+00   -.274E-02 -.678E-03 -.488E-03
   0.257E+01 0.233E+01 -.188E+02   -.271E+01 -.237E+01 0.189E+02   0.123E+00 0.275E-01 -.152E+00   -.386E-03 -.238E-02 -.802E-03
   -.794E+02 -.197E+02 0.201E+02   0.794E+02 0.208E+02 -.214E+02   -.322E-01 -.942E+00 0.107E+01   -.128E-02 -.148E-02 -.344E-03
   0.382E+00 0.887E+02 -.245E+00   -.405E+00 -.899E+02 0.261E+00   0.154E-01 0.106E+01 -.142E-01   0.273E-03 0.217E-03 0.324E-03
   0.184E+02 0.238E+01 -.234E+01   -.186E+02 -.242E+01 0.249E+01   0.165E+00 0.383E-01 -.136E+00   0.151E-02 -.425E-03 -.102E-03
   -.162E+01 0.989E+00 0.149E+01   0.169E-01 -.276E+01 0.107E+00   0.141E+01 0.154E+01 -.139E+01   -.834E-03 -.285E-03 -.397E-03
   -.198E+02 -.199E+02 0.797E+02   0.210E+02 0.209E+02 -.797E+02   -.105E+01 -.945E+00 0.542E-01   0.484E-03 -.145E-02 0.328E-03
   0.149E+02 0.170E+02 0.151E+02   -.142E+02 -.165E+02 -.144E+02   -.647E+00 -.485E+00 -.614E+00   0.169E-02 0.139E-02 0.492E-03
   0.811E+00 0.208E+01 -.769E+00   -.837E+00 -.231E+01 0.113E+01   0.180E-01 0.176E+00 -.300E+00   -.448E-03 0.135E-02 -.233E-02
   0.505E-01 -.185E+02 0.258E+00   -.411E-01 0.189E+02 -.256E+00   -.156E-01 -.328E+00 0.826E-03   0.333E-04 0.331E-04 -.103E-02
   0.175E+02 -.207E+01 0.236E+01   -.176E+02 0.214E+01 -.221E+01   0.122E+00 -.722E-01 -.124E+00   0.323E-02 -.497E-03 0.120E-02
   -.118E-01 0.194E+01 0.138E+00   0.213E-01 -.186E+01 -.141E+00   -.174E-01 -.763E-01 0.969E-03   0.160E-02 0.690E-03 0.473E-03
   -.187E+02 0.243E+01 0.237E+01   0.189E+02 -.248E+01 -.252E+01   -.187E+00 0.334E-01 0.124E+00   -.140E-02 -.460E-03 0.119E-03
   -.195E+02 0.133E+02 0.191E+02   0.197E+02 -.129E+02 -.192E+02   -.146E+00 -.376E+00 0.139E+00   -.140E-02 0.185E-02 -.254E-04
   -.229E+01 0.233E+01 0.185E+02   0.246E+01 -.236E+01 -.187E+02   -.151E+00 0.206E-01 0.199E+00   0.230E-03 -.240E-03 -.480E-03
   -.179E+02 -.197E+01 -.219E+01   0.181E+02 0.203E+01 0.209E+01   -.135E+00 -.700E-01 0.930E-01   -.485E-03 0.608E-03 -.191E-02
   -.402E-01 0.170E+02 0.326E+00   0.602E-01 -.170E+02 -.313E+00   -.285E-01 -.466E-01 -.172E-01   -.206E-02 0.552E-03 0.397E-02
   -.950E+00 0.213E+01 0.116E+01   0.132E+01 -.236E+01 -.121E+01   -.329E+00 0.177E+00 0.420E-01   0.454E-03 -.126E-03 -.199E-03
   0.648E+00 0.208E+01 -.626E+00   -.100E+01 -.230E+01 0.653E+00   0.311E+00 0.167E+00 -.243E-01   -.508E-03 -.452E-03 0.148E-04
 -----------------------------------------------------------------------------------------------
   0.219E-01 -.394E+01 -.228E+00   -.888E-13 -.270E-12 0.738E-12   -.177E+00 0.125E+01 0.384E+00   -.815E-03 -.402E-03 0.796E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37335      0.01227     -0.02951         0.000740     -0.000129     -0.004152
      8.07719      2.71687     -0.03014         0.006274     -0.008131     -0.005542
      8.07641      0.01237      2.67378         0.008058     -0.000717     -0.001391
      0.01315      0.02489     10.72743         0.002252      0.001234     -0.002965
      2.69113      2.71654     -0.00071        -0.005324     -0.005257     -0.001924
      5.38068      5.40643     -0.00664        -0.004152     -0.000185     -0.001320
      8.05683      8.06807     10.72155         0.001301      0.002708     -0.000936
      2.68552      0.05341      2.66776        -0.003744      0.000048     -0.000562
      5.47934      2.64082      2.56867        -0.001940      0.000178      0.000199
      8.05520      5.40660      2.66692        -0.002201      0.000878      0.005064
      5.38012      0.05409      5.36167        -0.001598     -0.003071      0.003023
      8.04975      2.71740      5.35621         0.000149     -0.000357      0.004077
      8.05132      0.02541      8.03370         0.000945     -0.001702     -0.001330
      0.00365      5.39231     -0.01250         0.005971      0.003057      0.005444
      2.69803      8.08575     -0.01288        -0.005247      0.000205      0.002637
      0.01683      2.71759      2.67343         0.003785     -0.006831     -0.002978
      2.63436      5.48317      2.61677         0.001388      0.006350      0.003508
      5.37780      8.09290      2.66944         0.003702      0.001240     -0.000276
     -0.01175      0.01222      5.35547         0.003774      0.002744      0.002188
      2.58761      2.64116      5.46074        -0.000630     -0.006883      0.000537
      5.43065      5.48323      5.41315         0.002218      0.000397      0.002542
      8.06052      8.08577      5.34916        -0.004016      0.002048      0.004481
      2.69219      0.01186      8.05916        -0.005453      0.003149     -0.002817
      5.37429      2.71774      8.03087         0.002256     -0.002512      0.000012
      8.06007      5.39301      8.04317        -0.004348     -0.001935     -0.002250
      0.00346      8.08562      2.68223         0.007598      0.000878     -0.005589
      0.01034      5.40655      5.36434         0.002235      0.000691      0.001905
      2.68643      8.09323      5.36140        -0.000105      0.002091      0.001379
     -0.01199      2.71638      8.05999        -0.001087     -0.009233     -0.001594
      2.68357      5.40632      8.03924        -0.003245     -0.000794     -0.006352
      5.36525      8.08549      8.04415         0.005056      0.004041     -0.009400
      0.00641      8.06791      8.04073         0.001204      0.002080      0.002229
      9.39938      4.04732      4.01639         0.000611     -0.003916     -0.002620
      1.28459      6.80121      4.05716         0.000968      0.000022      0.001815
      1.30708      4.03763      6.74112         0.008388      0.002735      0.001102
      6.78323      6.79982      3.97576        -0.000300     -0.001848     -0.004887
      9.39718      9.41568      4.01542        -0.000895      0.002447      0.003603
      1.32969      1.34206      4.04157         0.002323      0.003786     -0.002508
      6.76422      4.03111      6.74447        -0.003161     -0.003702     -0.006455
      9.41338      6.73092      6.69624        -0.000111     -0.000974      0.000687
      1.34508      9.40726      6.70259         0.001016     -0.003437     -0.001817
      9.39680      4.04671      9.38128         0.001431      0.005445      0.004048
      1.35061      6.72971      9.36615         0.001204      0.001578      0.001059
      1.30290      4.02998      1.28485         0.005903     -0.002664      0.003910
      4.03031      9.53479      4.01728        -0.002018      0.000528     -0.002814
      6.73775      1.34162      3.98652         0.000069      0.005715      0.001111
      3.99058      6.80007      6.76443        -0.001993      0.001342     -0.005269
      6.70674      9.45826      6.68986         0.003271      0.005057      0.002236
      9.37356      1.36939      6.69515         0.000964      0.000255     -0.002972
      4.03118      4.04636      9.38436        -0.005544      0.000896     -0.002773
      6.71175      6.72995      9.39879        -0.002651     -0.005688      0.001398
      9.39695      9.41440      9.38140        -0.001264      0.001087      0.002173
      1.35240      1.36790      9.40588         0.003097      0.004589      0.000251
      6.75917      4.03906      1.28739        -0.001116     -0.006067      0.003849
      9.38057      6.72970      1.33536        -0.003950     -0.005225      0.003060
      1.35734      9.45762      1.34031        -0.002319      0.001076      0.001251
      4.00744      1.34174      6.71730         0.001247      0.001159     -0.000990
      4.03185      9.41599      9.38144        -0.002085     -0.004245      0.000349
      6.71260      1.37110      9.35432        -0.002893     -0.000564      0.002631
      4.07196      6.80004      1.26492         0.001067     -0.001819      0.004587
      6.71876      9.40890      1.32825        -0.000758      0.001438      0.003574
      9.42387      1.37134      1.33487        -0.002098     -0.002718      0.001603
      4.05993      1.34091      1.31027         0.003882      0.008938      0.001293
      6.74927      1.34787      1.29769        -0.005784     -0.004420     -0.001378
      9.39981      4.04872      1.33692        -0.001068      0.004509      0.002265
      9.39892      1.36607      4.01566         0.000781      0.001185     -0.000134
      1.37245      1.38520      1.35502         0.001149      0.002525     -0.003383
      4.08847      4.01816      1.44844        -0.000335      0.004731     -0.001829
      6.71395      6.72021      1.33295         0.002149     -0.000753      0.000322
      9.40073      9.41567      1.33061        -0.001289      0.001638      0.003930
      4.03452      1.66526      4.01520         0.000354     -0.000385     -0.000821
      6.60395      4.01929      3.95900        -0.001103      0.001218     -0.000991
      9.39797      6.72233      4.01760         0.005049      0.002642     -0.003518
      6.69325      1.38667      6.67368        -0.001546     -0.002459     -0.000193
      9.39877      4.04931      6.69436        -0.007769     -0.003554      0.000774
      9.39843      1.36326      9.38151        -0.005590     -0.003559      0.001647
      1.30617      6.79351      1.29228        -0.002561     -0.003317      0.003372
      4.03074      9.43859      1.33419         0.002882     -0.000947      0.003848
      1.46471      4.01931      4.07056        -0.002647      0.000933     -0.002062
      4.03391      6.78793      4.01484         0.000287      0.007325      0.002159
      6.71172      9.43845      4.01748         0.002229      0.004294     -0.005435
      1.31752      1.34717      6.73012         0.006151      0.004035     -0.005028
      3.97864      4.01874      6.58839         0.001291      0.003818      0.004119
      6.75477      6.79388      6.74109        -0.002576     -0.004359     -0.003624
      9.39516      9.41597      6.69934         0.001651     -0.003304      0.001055
      4.03245      1.36586      9.38016        -0.000571      0.002043      0.002929
      6.70897      4.04923      9.37907         0.002825      0.001381      0.002969
      9.39707      6.73040      9.38237        -0.000973      0.000119     -0.000416
      1.35072      9.43944      4.01231         0.001547     -0.002945      0.000359
      1.34552      6.71845      6.70195         0.000813      0.001236     -0.000920
      4.03589      9.43865      6.69546        -0.003959     -0.001271     -0.000722
      1.35163      4.04774      9.38250         0.002254      0.002275      0.003295
      4.03120      6.72260      9.38215        -0.004825      0.000595     -0.003898
      6.71579      9.41591      9.37811        -0.004464     -0.003470      0.000597
      1.34742      9.41512      9.38403        -0.002451     -0.003268      0.000378
 -----------------------------------------------------------------------------------
    total drift:                               -0.115205     -0.642031      0.214157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26306195 eV

  energy  without entropy=    -1021.26306195  energy(sigma->0) =    -1021.26306195

 d Force = 0.3562770E-05[ 0.107E-05, 0.605E-05]  d Energy = 0.4850200E-05-0.129E-05
 d Force = 0.8501052E-01[ 0.849E-01, 0.851E-01]  d Ewald  = 0.8501052E-01-0.390E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9749: real time      3.9768


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0272: real time      0.1016
    FEWALD:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      64484.44 KBytes
  max/ min on nodes  :       4794.62       3671.62

    ORTHCH:  cpu time      0.2166: real time      0.2173
     LOOP+:  cpu time    189.1620: real time    189.4127


--------------------------------------- Ionic step       58  -------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.2684: real time      0.2684
    SETDIJ:  cpu time      3.7146: real time      3.7166
     EDDAV:  cpu time     25.8404: real time     25.8586
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0788: real time      0.0788
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     29.9043: real time     29.9245

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.1258794E-02  (-0.8123052E-02)
 number of electron     762.0000081 magnetization      -0.0000000
 augmentation part      -16.2529143 magnetization      -0.0000823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.05406276
  -Hartree energ DENC   =    -10757.00828608
  -exchange      EXHF   =      2069.64098611
  -V(xc)+E(xc)   XCENC  =      1528.30725304
  PAW double counting   =     61011.57496348   -60403.69033819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14527674
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26180313 eV

  energy without entropy =    -1021.26180313  energy(sigma->0) =    -1021.26180313
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2839: real time      0.2967
    SETDIJ:  cpu time      3.6920: real time      3.6939
     EDDAV:  cpu time     27.3007: real time     27.3203
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0781: real time      0.0781
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     31.3567: real time     31.3910

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1265907E-02  (-0.5524704E-03)
 number of electron     762.0000081 magnetization      -0.0000000
 augmentation part      -16.2529053 magnetization      -0.0000895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.05406276
  -Hartree energ DENC   =    -10757.00926954
  -exchange      EXHF   =      2069.64181270
  -V(xc)+E(xc)   XCENC  =      1528.30725234
  PAW double counting   =     61011.53943774   -60403.65432519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.14687233
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26306903 eV

  energy without entropy =    -1021.26306903  energy(sigma->0) =    -1021.26306903
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2952
    SETDIJ:  cpu time      3.7127: real time      3.7144
     EDDAV:  cpu time     27.7105: real time     27.7303
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7807: real time     31.8190

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.8232663E-04  (-0.5144197E-04)
 number of electron     762.0000081 magnetization      -0.0000000
 augmentation part      -16.2527074 magnetization      -0.0001043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.05406276
  -Hartree energ DENC   =    -10757.00566952
  -exchange      EXHF   =      2069.64176478
  -V(xc)+E(xc)   XCENC  =      1528.30732754
  PAW double counting   =     61011.50217369   -60403.61689647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15074662
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26315136 eV

  energy without entropy =    -1021.26315136  energy(sigma->0) =    -1021.26315136
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2783: real time      0.2949
    SETDIJ:  cpu time      3.6936: real time      3.6954
     EDDAV:  cpu time     28.1287: real time     28.1497
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0767: real time      0.0767
    MIXING:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time     32.1792: real time     32.2186

 eigenvalue-minimisations  :  3504
 total energy-change (2. order) : 0.4986523E-05  (-0.1190138E-04)
 number of electron     762.0000081 magnetization      -0.0000000
 augmentation part      -16.2527632 magnetization      -0.0001057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.05406276
  -Hartree energ DENC   =    -10756.99964797
  -exchange      EXHF   =      2069.63991023
  -V(xc)+E(xc)   XCENC  =      1528.30700785
  PAW double counting   =     61011.47065019   -60403.58564257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15431935
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26314637 eV

  energy without entropy =    -1021.26314637  energy(sigma->0) =    -1021.26314637
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   5)  ---------------------------------------


    POTLOK:  cpu time      0.2801: real time      0.2964
    SETDIJ:  cpu time      3.6877: real time      3.6896
     EDDAV:  cpu time     27.8325: real time     27.8526
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0768: real time      0.0768
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time     31.8791: real time     31.9174

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.1765311E-05  (-0.4748927E-05)
 number of electron     762.0000082 magnetization      -0.0000000
 augmentation part      -16.2529100 magnetization      -0.0000971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.05406276
  -Hartree energ DENC   =    -10756.99806397
  -exchange      EXHF   =      2069.64009624
  -V(xc)+E(xc)   XCENC  =      1528.30695410
  PAW double counting   =     61011.44378252   -60403.55870832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15610396
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26314814 eV

  energy without entropy =    -1021.26314814  energy(sigma->0) =    -1021.26314814
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   6)  ---------------------------------------


    POTLOK:  cpu time      0.2959: real time      0.2960
    SETDIJ:  cpu time      3.6913: real time      3.6931
     EDDAV:  cpu time     27.6468: real time     27.6663
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0782: real time      0.0782
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time     31.7145: real time     31.7358

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.4388476E-06  (-0.1748180E-05)
 number of electron     762.0000082 magnetization      -0.0000000
 augmentation part      -16.2529121 magnetization      -0.0000971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.05406276
  -Hartree energ DENC   =    -10756.99764530
  -exchange      EXHF   =      2069.64042791
  -V(xc)+E(xc)   XCENC  =      1528.30702708
  PAW double counting   =     61011.42386699   -60403.53834745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15737305
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26314858 eV

  energy without entropy =    -1021.26314858  energy(sigma->0) =    -1021.26314858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   7)  ---------------------------------------


    POTLOK:  cpu time      0.2784: real time      0.2937
    SETDIJ:  cpu time      3.7212: real time      3.7230
     EDDAV:  cpu time     25.8617: real time     25.8790
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time     29.8625: real time     29.8969

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.4125168E-06  (-0.5282272E-06)
 number of electron     762.0000082 magnetization      -0.0000000
 augmentation part      -16.2529121 magnetization      -0.0000971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4360.17209756
  Ewald energy   TEWEN  =    -55074.05406276
  -Hartree energ DENC   =    -10756.99578958
  -exchange      EXHF   =      2069.63990653
  -V(xc)+E(xc)   XCENC  =      1528.30697050
  PAW double counting   =     61011.41633185   -60403.53054881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4690.15891472
  atomic energy  EATOM  =     60933.94086044
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1021.26314899 eV

  energy without entropy =    -1021.26314899  energy(sigma->0) =    -1021.26314899
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1513  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.6720       2 -73.6565       3 -73.6752       4 -73.6820       5 -73.7371
       6 -73.6412       7 -73.6630       8 -73.7042       9 -73.5236      10 -73.6446
      11 -73.7008      12 -73.7387      13 -73.6859      14 -73.6111      15 -73.5937
      16 -73.7378      17 -69.8327      18 -73.6484      19 -73.6757      20 -73.5300
      21 -69.8351      22 -73.5947      23 -73.6789      24 -73.7390      25 -73.6154
      26 -73.5964      27 -73.6455      28 -73.6505      29 -73.6640      30 -73.6482
      31 -73.5954      32 -73.6604      33 -61.2880      34 -61.1392      35 -61.3068
      36 -61.1384      37 -61.3754      38 -61.3249      39 -61.1749      40 -61.2238
      41 -61.2697      42 -61.3735      43 -61.2239      44 -61.1713      45 -61.2931
      46 -61.3241      47 -61.1393      48 -61.2161      49 -61.2569      50 -61.2872
      51 -61.2244      52 -61.2202      53 -61.2548      54 -61.3027      55 -61.2249
      56 -61.2168      57 -61.3262      58 -61.3757      59 -61.2542      60 -61.1368
      61 -61.2677      62 -61.2514      63 -61.3228      64 -61.4815      65 -61.2119
      66 -61.2518      67 -61.3312      68 -61.1475      69 -61.2335      70 -61.2977
      71 -61.2537      72 -61.1497      73 -61.1753      74 -61.3302      75 -61.2150
      76 -61.3246      77 -61.2846      78 -61.2099      79 -61.1487      80 -61.0238
      81 -61.2110      82 -61.4862      83 -61.1520      84 -61.2871      85 -61.2968
      86 -61.2514      87 -61.2132      88 -61.2810      89 -61.2123      90 -61.2362
      91 -61.2122      92 -61.2145      93 -61.1752      94 -61.2985      95 -61.2962



 E-fermi :   7.9399     XC(G=0):  -9.3669     alpha+bet :-16.8580

 Fermi energy:         7.9399178467

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5295      1.00000
      2     -30.3875      1.00000
      3     -30.3871      1.00000
      4     -30.3788      1.00000
      5     -30.3751      1.00000
      6     -30.3717      1.00000
      7     -30.3419      1.00000
      8     -30.3191      1.00000
      9     -30.3130      1.00000
     10     -30.3114      1.00000
     11     -30.3100      1.00000
     12     -30.3017      1.00000
     13     -30.2999      1.00000
     14     -30.2845      1.00000
     15     -30.2821      1.00000
     16     -30.2760      1.00000
     17     -30.2705      1.00000
     18     -30.2636      1.00000
     19     -30.2604      1.00000
     20     -30.2570      1.00000
     21     -30.2514      1.00000
     22     -30.2252      1.00000
     23     -30.2184      1.00000
     24     -30.2126      1.00000
     25     -30.2064      1.00000
     26     -30.1919      1.00000
     27     -30.1884      1.00000
     28     -30.1845      1.00000
     29     -30.1767      1.00000
     30     -30.1644      1.00000
     31     -28.3572      1.00000
     32     -27.9258      1.00000
     33     -16.1033      1.00000
     34     -16.0433      1.00000
     35     -16.0387      1.00000
     36     -15.7725      1.00000
     37     -15.6933      1.00000
     38     -15.6861      1.00000
     39     -15.6779      1.00000
     40     -15.4089      1.00000
     41     -15.3133      1.00000
     42     -15.2954      1.00000
     43     -15.2801      1.00000
     44     -15.2691      1.00000
     45     -15.2547      1.00000
     46     -15.2520      1.00000
     47     -15.2406      1.00000
     48     -15.2115      1.00000
     49     -15.1801      1.00000
     50     -15.1781      1.00000
     51     -15.1658      1.00000
     52     -15.1626      1.00000
     53     -15.1609      1.00000
     54     -15.1470      1.00000
     55     -15.1397      1.00000
     56     -15.1394      1.00000
     57     -15.1384      1.00000
     58     -15.1356      1.00000
     59     -15.1149      1.00000
     60     -15.1055      1.00000
     61     -15.1004      1.00000
     62     -15.0941      1.00000
     63     -15.0743      1.00000
     64     -15.0162      1.00000
     65     -15.0054      1.00000
     66     -14.9265      1.00000
     67     -14.8952      1.00000
     68     -14.8725      1.00000
     69     -14.5870      1.00000
     70     -14.4440      1.00000
     71     -14.4408      1.00000
     72     -14.4312      1.00000
     73     -14.3758      1.00000
     74     -14.3471      1.00000
     75     -14.3433      1.00000
     76     -14.3180      1.00000
     77     -14.2700      1.00000
     78     -14.2652      1.00000
     79     -14.2580      1.00000
     80     -14.2286      1.00000
     81     -13.8384      1.00000
     82     -13.2826      1.00000
     83     -13.1839      1.00000
     84     -13.1722      1.00000
     85     -13.1569      1.00000
     86     -13.1560      1.00000
     87     -13.1190      1.00000
     88     -13.1149      1.00000
     89     -12.9944      1.00000
     90     -12.7784      1.00000
     91     -12.7730      1.00000
     92     -12.7628      1.00000
     93     -12.7375      1.00000
     94     -12.7358      1.00000
     95     -12.3364      1.00000
     96     -12.0689      1.00000
     97     -12.0637      1.00000
     98     -12.0402      1.00000
     99     -12.0393      1.00000
    100     -12.0357      1.00000
    101     -12.0342      1.00000
    102     -12.0018      1.00000
    103     -11.9805      1.00000
    104     -11.9665      1.00000
    105     -11.9497      1.00000
    106     -11.8979      1.00000
    107     -11.8764      1.00000
    108     -11.7082      1.00000
    109     -11.7015      1.00000
    110     -11.6971      1.00000
    111     -11.6891      1.00000
    112     -11.6784      1.00000
    113     -11.6712      1.00000
    114     -11.6609      1.00000
    115     -11.6601      1.00000
    116     -11.6595      1.00000
    117     -11.6475      1.00000
    118     -11.6376      1.00000
    119     -11.6235      1.00000
    120     -11.6206      1.00000
    121     -11.6139      1.00000
    122     -11.6135      1.00000
    123     -11.6068      1.00000
    124     -11.6048      1.00000
    125     -11.6013      1.00000
    126     -11.5945      1.00000
    127     -11.5937      1.00000
    128     -11.5913      1.00000
    129     -11.5908      1.00000
    130     -11.5878      1.00000
    131     -11.5797      1.00000
    132     -11.5642      1.00000
    133     -11.5607      1.00000
    134     -11.3978      1.00000
    135     -11.3836      1.00000
    136     -11.3479      1.00000
    137     -11.3264      1.00000
    138     -11.0431      1.00000
    139     -10.9966      1.00000
    140     -10.9309      1.00000
    141     -10.9274      1.00000
    142     -10.6888      1.00000
    143     -10.3787      1.00000
    144     -10.0792      1.00000
    145     -10.0699      1.00000
    146     -10.0538      1.00000
    147     -10.0288      1.00000
    148     -10.0144      1.00000
    149      -9.9845      1.00000
    150      -9.9598      1.00000
    151      -9.9361      1.00000
    152      -9.9323      1.00000
    153      -9.9117      1.00000
    154      -9.8479      1.00000
    155      -9.6537      1.00000
    156      -9.6085      1.00000
    157      -9.5724      1.00000
    158      -9.5683      1.00000
    159      -9.5586      1.00000
    160      -9.5206      1.00000
    161      -9.5084      1.00000
    162      -9.4984      1.00000
    163      -9.4933      1.00000
    164      -9.4420      1.00000
    165      -9.4317      1.00000
    166      -9.4301      1.00000
    167      -9.4190      1.00000
    168      -9.3706      1.00000
    169      -9.3649      1.00000
    170      -9.3537      1.00000
    171      -9.2948      1.00000
    172      -9.2890      1.00000
    173      -9.2719      1.00000
    174      -9.2508      1.00000
    175      -9.2409      1.00000
    176      -9.2291      1.00000
    177      -9.2132      1.00000
    178      -9.1646      1.00000
    179      -9.0247      1.00000
    180      -9.0174      1.00000
    181      -9.0111      1.00000
    182      -8.8730      1.00000
    183      -8.8715      1.00000
    184      -8.7864      1.00000
    185      -8.6084      1.00000
    186      -8.4300      1.00000
    187      -8.4119      1.00000
    188      -8.4108      1.00000
    189      -7.7812      1.00000
    190      -7.6769      1.00000
    191      -7.6680      1.00000
    192       0.2621      1.00000
    193       0.2632      1.00000
    194       0.2685      1.00000
    195       0.2692      1.00000
    196       0.2756      1.00000
    197       0.2857      1.00000
    198       1.1721      1.00000
    199       1.1921      1.00000
    200       1.1937      1.00000
    201       1.2012      1.00000
    202       1.2176      1.00000
    203       1.2517      1.00000
    204       1.2521      1.00000
    205       1.2553      1.00000
    206       1.2611      1.00000
    207       1.2615      1.00000
    208       1.2888      1.00000
    209       1.3249      1.00000
    210       1.3258      1.00000
    211       1.3334      1.00000
    212       1.3440      1.00000
    213       1.3446      1.00000
    214       1.3529      1.00000
    215       1.3589      1.00000
    216       1.3744      1.00000
    217       1.3751      1.00000
    218       1.3866      1.00000
    219       1.4049      1.00000
    220       1.4242      1.00000
    221       1.4594      1.00000
    222       1.4628      1.00000
    223       1.4677      1.00000
    224       1.5885      1.00000
    225       1.5948      1.00000
    226       1.6054      1.00000
    227       1.6298      1.00000
    228       1.6316      1.00000
    229       1.6363      1.00000
    230       1.6403      1.00000
    231       1.6474      1.00000
    232       1.6764      1.00000
    233       1.6769      1.00000
    234       1.6836      1.00000
    235       1.6854      1.00000
    236       1.6944      1.00000
    237       1.6967      1.00000
    238       1.7185      1.00000
    239       1.7217      1.00000
    240       1.7251      1.00000
    241       1.7267      1.00000
    242       1.7440      1.00000
    243       1.7462      1.00000
    244       1.7914      1.00000
    245       1.8183      1.00000
    246       1.8221      1.00000
    247       1.8611      1.00000
    248       1.8724      1.00000
    249       1.8996      1.00000
    250       1.9140      1.00000
    251       1.9807      1.00000
    252       1.9868      1.00000
    253       2.0104      1.00000
    254       2.0161      1.00000
    255       2.0291      1.00000
    256       2.0398      1.00000
    257       2.0974      1.00000
    258       2.1065      1.00000
    259       2.1297      1.00000
    260       2.1530      1.00000
    261       2.1873      1.00000
    262       2.1915      1.00000
    263       2.2415      1.00000
    264       2.2518      1.00000
    265       2.2564      1.00000
    266       2.4910      1.00000
    267       2.4992      1.00000
    268       2.5076      1.00000
    269       2.5120      1.00000
    270       2.5167      1.00000
    271       2.5200      1.00000
    272       2.5416      1.00000
    273       2.5508      1.00000
    274       2.5654      1.00000
    275       2.6669      1.00000
    276       2.6887      1.00000
    277       2.6986      1.00000
    278       2.8858      1.00000
    279       2.9619      1.00000
    280       2.9769      1.00000
    281       2.9775      1.00000
    282       3.0043      1.00000
    283       3.0211      1.00000
    284       3.0351      1.00000
    285       3.0475      1.00000
    286       3.0732      1.00000
    287       3.0855      1.00000
    288       3.1163      1.00000
    289       3.1345      1.00000
    290       3.1349      1.00000
    291       3.1650      1.00000
    292       3.1852      1.00000
    293       3.1932      1.00000
    294       3.2011      1.00000
    295       3.2183      1.00000
    296       3.2378      1.00000
    297       3.2404      1.00000
    298       3.2730      1.00000
    299       3.2787      1.00000
    300       3.2854      1.00000
    301       3.3018      1.00000
    302       3.3097      1.00000
    303       3.3110      1.00000
    304       3.3262      1.00000
    305       3.3291      1.00000
    306       3.3358      1.00000
    307       3.3393      1.00000
    308       3.3631      1.00000
    309       3.3658      1.00000
    310       3.3799      1.00000
    311       3.3832      1.00000
    312       3.3885      1.00000
    313       3.4460      1.00000
    314       3.4521      1.00000
    315       3.4622      1.00000
    316       3.4624      1.00000
    317       3.4712      1.00000
    318       3.5222      1.00000
    319       3.5243      1.00000
    320       3.5346      1.00000
    321       3.5554      1.00000
    322       3.5799      1.00000
    323       3.6042      1.00000
    324       3.6143      1.00000
    325       3.6248      1.00000
    326       3.6305      1.00000
    327       3.6712      1.00000
    328       3.7108      1.00000
    329       3.7267      1.00000
    330       3.7380      1.00000
    331       3.7549      1.00000
    332       3.7932      1.00000
    333       3.7939      1.00000
    334       3.7995      1.00000
    335       3.8434      1.00000
    336       3.8470      1.00000
    337       3.8502      1.00000
    338       3.8714      1.00000
    339       3.8775      1.00000
    340       3.8811      1.00000
    341       3.8839      1.00000
    342       3.9054      1.00000
    343       3.9069      1.00000
    344       3.9079      1.00000
    345       3.9101      1.00000
    346       3.9129      1.00000
    347       3.9376      1.00000
    348       3.9474      1.00000
    349       3.9476      1.00000
    350       3.9842      1.00000
    351       4.0013      1.00000
    352       4.0054      1.00000
    353       4.0155      1.00000
    354       4.0962      1.00000
    355       4.1052      1.00000
    356       4.1088      1.00000
    357       4.3189      1.00000
    358       4.3623      1.00000
    359       4.3947      1.00000
    360       4.4057      1.00000
    361       4.4060      1.00000
    362       4.4207      1.00000
    363       4.4422      1.00000
    364       4.4501      1.00000
    365       4.4640      1.00000
    366       4.4680      1.00000
    367       4.4692      1.00000
    368       4.4836      1.00000
    369       4.6439      1.00000
    370       4.6453      1.00000
    371       4.6531      1.00000
    372       4.7092      1.00000
    373       4.7272      1.00000
    374       4.7291      1.00000
    375       4.7299      1.00000
    376       4.7429      1.00000
    377       4.7625      1.00000
    378       4.7758      1.00000
    379       4.7807      1.00000
    380       4.7895      1.00000
    381       7.7032      1.00000
    382       8.4644      0.00000
    383       8.4671      0.00000
    384       8.4817      0.00000
    385       8.4939      0.00000
    386       8.5503      0.00000
    387       8.5640      0.00000
    388       8.5648      0.00000
    389       8.5702      0.00000
    390       8.5709      0.00000
    391       8.5878      0.00000
    392       8.6213      0.00000
    393       8.6297      0.00000
    394       8.6394      0.00000
    395       8.6428      0.00000
    396       8.6429      0.00000
    397       8.6488      0.00000
    398       8.6529      0.00000
    399       8.6534      0.00000
    400       8.6540      0.00000
    401       8.6556      0.00000
    402       8.6590      0.00000
    403       8.6746      0.00000
    404       8.6782      0.00000
    405       8.6812      0.00000
    406       8.6833      0.00000
    407       8.6959      0.00000
    408       8.7030      0.00000
    409       8.7126      0.00000
    410       8.7147      0.00000
    411       8.7381      0.00000
    412       8.7455      0.00000
    413       8.7560      0.00000
    414       8.7630      0.00000
    415       8.7688      0.00000
    416       8.7703      0.00000
    417       8.7714      0.00000
    418       8.7740      0.00000
    419       8.7764      0.00000
    420       8.7775      0.00000
    421       8.7817      0.00000
    422       8.7839      0.00000
    423       8.7848      0.00000
    424       8.7854      0.00000
    425       8.7885      0.00000
    426       8.7895      0.00000
    427       8.7915      0.00000
    428       8.7925      0.00000
    429       8.7939      0.00000
    430       8.8013      0.00000
    431       8.8078      0.00000
    432       8.8129      0.00000
    433       8.8206      0.00000
    434       8.8211      0.00000
    435       8.8238      0.00000
    436       8.8313      0.00000
    437       8.8390      0.00000
    438       8.8444      0.00000
    439       8.8549      0.00000
    440       8.8563      0.00000
    441       8.8658      0.00000
    442       8.8661      0.00000
    443       8.8729      0.00000
    444       8.8804      0.00000
    445       8.8812      0.00000
    446       8.8868      0.00000
    447       8.8875      0.00000
    448       8.8876      0.00000
    449       8.8962      0.00000
    450       8.9035      0.00000
    451       8.9039      0.00000
    452       8.9299      0.00000
    453       8.9363      0.00000
    454       8.9512      0.00000
    455       8.9516      0.00000
    456       8.9614      0.00000
    457       8.9626      0.00000
    458       8.9664      0.00000
    459       8.9711      0.00000
    460       8.9748      0.00000
    461       8.9774      0.00000
    462       8.9787      0.00000
    463       8.9817      0.00000
    464       8.9842      0.00000
 Fermi energy:         7.9399178467

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -30.5295      1.00000
      2     -30.3875      1.00000
      3     -30.3871      1.00000
      4     -30.3788      1.00000
      5     -30.3751      1.00000
      6     -30.3717      1.00000
      7     -30.3419      1.00000
      8     -30.3191      1.00000
      9     -30.3131      1.00000
     10     -30.3116      1.00000
     11     -30.3098      1.00000
     12     -30.3017      1.00000
     13     -30.2999      1.00000
     14     -30.2845      1.00000
     15     -30.2821      1.00000
     16     -30.2760      1.00000
     17     -30.2701      1.00000
     18     -30.2631      1.00000
     19     -30.2612      1.00000
     20     -30.2570      1.00000
     21     -30.2515      1.00000
     22     -30.2252      1.00000
     23     -30.2185      1.00000
     24     -30.2126      1.00000
     25     -30.2064      1.00000
     26     -30.1915      1.00000
     27     -30.1883      1.00000
     28     -30.1847      1.00000
     29     -30.1772      1.00000
     30     -30.1644      1.00000
     31     -28.3542      1.00000
     32     -27.9285      1.00000
     33     -16.1033      1.00000
     34     -16.0433      1.00000
     35     -16.0387      1.00000
     36     -15.7725      1.00000
     37     -15.6932      1.00000
     38     -15.6861      1.00000
     39     -15.6779      1.00000
     40     -15.4089      1.00000
     41     -15.3133      1.00000
     42     -15.2954      1.00000
     43     -15.2801      1.00000
     44     -15.2691      1.00000
     45     -15.2546      1.00000
     46     -15.2520      1.00000
     47     -15.2407      1.00000
     48     -15.2115      1.00000
     49     -15.1802      1.00000
     50     -15.1781      1.00000
     51     -15.1658      1.00000
     52     -15.1626      1.00000
     53     -15.1609      1.00000
     54     -15.1470      1.00000
     55     -15.1397      1.00000
     56     -15.1394      1.00000
     57     -15.1385      1.00000
     58     -15.1356      1.00000
     59     -15.1149      1.00000
     60     -15.1055      1.00000
     61     -15.1004      1.00000
     62     -15.0941      1.00000
     63     -15.0743      1.00000
     64     -15.0162      1.00000
     65     -15.0054      1.00000
     66     -14.9261      1.00000
     67     -14.8956      1.00000
     68     -14.8725      1.00000
     69     -14.5870      1.00000
     70     -14.4440      1.00000
     71     -14.4407      1.00000
     72     -14.4312      1.00000
     73     -14.3757      1.00000
     74     -14.3471      1.00000
     75     -14.3434      1.00000
     76     -14.3180      1.00000
     77     -14.2689      1.00000
     78     -14.2649      1.00000
     79     -14.2591      1.00000
     80     -14.2289      1.00000
     81     -13.8383      1.00000
     82     -13.2826      1.00000
     83     -13.1839      1.00000
     84     -13.1722      1.00000
     85     -13.1567      1.00000
     86     -13.1563      1.00000
     87     -13.1190      1.00000
     88     -13.1148      1.00000
     89     -12.9944      1.00000
     90     -12.7784      1.00000
     91     -12.7730      1.00000
     92     -12.7628      1.00000
     93     -12.7375      1.00000
     94     -12.7357      1.00000
     95     -12.3364      1.00000
     96     -12.0689      1.00000
     97     -12.0637      1.00000
     98     -12.0400      1.00000
     99     -12.0390      1.00000
    100     -12.0360      1.00000
    101     -12.0344      1.00000
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    103     -11.9805      1.00000
    104     -11.9665      1.00000
    105     -11.9497      1.00000
    106     -11.8979      1.00000
    107     -11.8763      1.00000
    108     -11.7082      1.00000
    109     -11.7015      1.00000
    110     -11.6971      1.00000
    111     -11.6892      1.00000
    112     -11.6784      1.00000
    113     -11.6712      1.00000
    114     -11.6612      1.00000
    115     -11.6598      1.00000
    116     -11.6595      1.00000
    117     -11.6476      1.00000
    118     -11.6376      1.00000
    119     -11.6235      1.00000
    120     -11.6206      1.00000
    121     -11.6139      1.00000
    122     -11.6135      1.00000
    123     -11.6067      1.00000
    124     -11.6047      1.00000
    125     -11.6014      1.00000
    126     -11.5944      1.00000
    127     -11.5936      1.00000
    128     -11.5914      1.00000
    129     -11.5909      1.00000
    130     -11.5878      1.00000
    131     -11.5798      1.00000
    132     -11.5642      1.00000
    133     -11.5607      1.00000
    134     -11.3978      1.00000
    135     -11.3836      1.00000
    136     -11.3478      1.00000
    137     -11.3264      1.00000
    138     -11.0431      1.00000
    139     -10.9976      1.00000
    140     -10.9306      1.00000
    141     -10.9262      1.00000
    142     -10.6887      1.00000
    143     -10.3785      1.00000
    144     -10.0792      1.00000
    145     -10.0700      1.00000
    146     -10.0538      1.00000
    147     -10.0288      1.00000
    148     -10.0145      1.00000
    149      -9.9848      1.00000
    150      -9.9615      1.00000
    151      -9.9349      1.00000
    152      -9.9340      1.00000
    153      -9.9093      1.00000
    154      -9.8475      1.00000
    155      -9.6540      1.00000
    156      -9.6085      1.00000
    157      -9.5716      1.00000
    158      -9.5684      1.00000
    159      -9.5598      1.00000
    160      -9.5205      1.00000
    161      -9.5082      1.00000
    162      -9.4984      1.00000
    163      -9.4934      1.00000
    164      -9.4423      1.00000
    165      -9.4314      1.00000
    166      -9.4299      1.00000
    167      -9.4188      1.00000
    168      -9.3706      1.00000
    169      -9.3648      1.00000
    170      -9.3537      1.00000
    171      -9.2954      1.00000
    172      -9.2883      1.00000
    173      -9.2719      1.00000
    174      -9.2511      1.00000
    175      -9.2410      1.00000
    176      -9.2287      1.00000
    177      -9.2131      1.00000
    178      -9.1645      1.00000
    179      -9.0240      1.00000
    180      -9.0167      1.00000
    181      -9.0111      1.00000
    182      -8.8734      1.00000
    183      -8.8712      1.00000
    184      -8.7865      1.00000
    185      -8.6088      1.00000
    186      -8.4298      1.00000
    187      -8.4126      1.00000
    188      -8.4115      1.00000
    189      -7.7813      1.00000
    190      -7.6772      1.00000
    191      -7.6681      1.00000
    192       0.2621      1.00000
    193       0.2632      1.00000
    194       0.2685      1.00000
    195       0.2692      1.00000
    196       0.2756      1.00000
    197       0.2857      1.00000
    198       1.1721      1.00000
    199       1.1923      1.00000
    200       1.1935      1.00000
    201       1.2012      1.00000
    202       1.2176      1.00000
    203       1.2518      1.00000
    204       1.2522      1.00000
    205       1.2553      1.00000
    206       1.2610      1.00000
    207       1.2615      1.00000
    208       1.2888      1.00000
    209       1.3249      1.00000
    210       1.3258      1.00000
    211       1.3334      1.00000
    212       1.3440      1.00000
    213       1.3446      1.00000
    214       1.3529      1.00000
    215       1.3589      1.00000
    216       1.3744      1.00000
    217       1.3751      1.00000
    218       1.3866      1.00000
    219       1.4050      1.00000
    220       1.4242      1.00000
    221       1.4594      1.00000
    222       1.4628      1.00000
    223       1.4677      1.00000
    224       1.5885      1.00000
    225       1.5948      1.00000
    226       1.6054      1.00000
    227       1.6297      1.00000
    228       1.6318      1.00000
    229       1.6364      1.00000
    230       1.6401      1.00000
    231       1.6474      1.00000
    232       1.6764      1.00000
    233       1.6769      1.00000
    234       1.6837      1.00000
    235       1.6854      1.00000
    236       1.6944      1.00000
    237       1.6967      1.00000
    238       1.7185      1.00000
    239       1.7217      1.00000
    240       1.7251      1.00000
    241       1.7267      1.00000
    242       1.7440      1.00000
    243       1.7462      1.00000
    244       1.7914      1.00000
    245       1.8183      1.00000
    246       1.8221      1.00000
    247       1.8609      1.00000
    248       1.8725      1.00000
    249       1.8996      1.00000
    250       1.9140      1.00000
    251       1.9807      1.00000
    252       1.9868      1.00000
    253       2.0104      1.00000
    254       2.0161      1.00000
    255       2.0291      1.00000
    256       2.0398      1.00000
    257       2.0975      1.00000
    258       2.1066      1.00000
    259       2.1297      1.00000
    260       2.1530      1.00000
    261       2.1874      1.00000
    262       2.1915      1.00000
    263       2.2415      1.00000
    264       2.2518      1.00000
    265       2.2564      1.00000
    266       2.4910      1.00000
    267       2.4992      1.00000
    268       2.5077      1.00000
    269       2.5119      1.00000
    270       2.5167      1.00000
    271       2.5199      1.00000
    272       2.5416      1.00000
    273       2.5508      1.00000
    274       2.5655      1.00000
    275       2.6669      1.00000
    276       2.6887      1.00000
    277       2.6986      1.00000
    278       2.8858      1.00000
    279       2.9619      1.00000
    280       2.9770      1.00000
    281       2.9775      1.00000
    282       3.0043      1.00000
    283       3.0211      1.00000
    284       3.0351      1.00000
    285       3.0475      1.00000
    286       3.0732      1.00000
    287       3.0855      1.00000
    288       3.1163      1.00000
    289       3.1346      1.00000
    290       3.1348      1.00000
    291       3.1651      1.00000
    292       3.1852      1.00000
    293       3.1931      1.00000
    294       3.2012      1.00000
    295       3.2183      1.00000
    296       3.2381      1.00000
    297       3.2402      1.00000
    298       3.2731      1.00000
    299       3.2786      1.00000
    300       3.2853      1.00000
    301       3.3019      1.00000
    302       3.3102      1.00000
    303       3.3105      1.00000
    304       3.3262      1.00000
    305       3.3291      1.00000
    306       3.3358      1.00000
    307       3.3394      1.00000
    308       3.3630      1.00000
    309       3.3658      1.00000
    310       3.3798      1.00000
    311       3.3832      1.00000
    312       3.3885      1.00000
    313       3.4461      1.00000
    314       3.4521      1.00000
    315       3.4621      1.00000
    316       3.4625      1.00000
    317       3.4711      1.00000
    318       3.5221      1.00000
    319       3.5244      1.00000
    320       3.5346      1.00000
    321       3.5554      1.00000
    322       3.5797      1.00000
    323       3.6040      1.00000
    324       3.6143      1.00000
    325       3.6248      1.00000
    326       3.6306      1.00000
    327       3.6713      1.00000
    328       3.7108      1.00000
    329       3.7267      1.00000
    330       3.7380      1.00000
    331       3.7549      1.00000
    332       3.7930      1.00000
    333       3.7942      1.00000
    334       3.7995      1.00000
    335       3.8431      1.00000
    336       3.8471      1.00000
    337       3.8503      1.00000
    338       3.8713      1.00000
    339       3.8774      1.00000
    340       3.8811      1.00000
    341       3.8840      1.00000
    342       3.9052      1.00000
    343       3.9068      1.00000
    344       3.9079      1.00000
    345       3.9103      1.00000
    346       3.9129      1.00000
    347       3.9376      1.00000
    348       3.9474      1.00000
    349       3.9477      1.00000
    350       3.9843      1.00000
    351       4.0016      1.00000
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    353       4.0155      1.00000
    354       4.0962      1.00000
    355       4.1055      1.00000
    356       4.1085      1.00000
    357       4.3188      1.00000
    358       4.3624      1.00000
    359       4.3947      1.00000
    360       4.4055      1.00000
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    362       4.4208      1.00000
    363       4.4421      1.00000
    364       4.4500      1.00000
    365       4.4639      1.00000
    366       4.4680      1.00000
    367       4.4693      1.00000
    368       4.4836      1.00000
    369       4.6439      1.00000
    370       4.6453      1.00000
    371       4.6531      1.00000
    372       4.7092      1.00000
    373       4.7271      1.00000
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    375       4.7300      1.00000
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    379       4.7805      1.00000
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    398       8.6525      0.00000
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    403       8.6753      0.00000
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    405       8.6811      0.00000
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    430       8.8013      0.00000
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    432       8.8128      0.00000
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    463       8.9822      0.00000
    464       8.9865      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line

 pseudopotential strength for first ion, spin component:           1
 21.758 -16.334   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.334   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.001  10.597  -0.002  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.002  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.000  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.000  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.001
  0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.001   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.001   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004   0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.002  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003   0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.001  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 21.758 -16.335   0.004   0.002   0.011  -0.002  -0.001  -0.007
-16.335   8.079  -0.002  -0.001  -0.005   0.001   0.001   0.004
  0.004  -0.002  10.596   0.001  -0.002  -5.315  -0.001   0.002
  0.002  -0.001   0.001  10.597  -0.002  -0.001  -5.315   0.002
  0.011  -0.005  -0.002  -0.002  10.595   0.002   0.002  -5.315
 -0.002   0.001  -5.315  -0.001   0.002  14.042   0.000  -0.002
 -0.001   0.001  -0.001  -5.315   0.002   0.000  14.042  -0.002
 -0.007   0.004   0.002   0.002  -5.315  -0.002  -0.002  14.042
 -0.001   0.000   0.003   0.000   0.001  -0.002   0.000  -0.001
  0.001  -0.000   0.001   0.001   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.001   0.001  -0.002   0.000  -0.000   0.001
 -0.001   0.000   0.000   0.003   0.001   0.000  -0.002  -0.000
 -0.000   0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.002  -0.001  -0.006  -0.000  -0.002   0.003   0.000   0.001
 -0.001   0.001  -0.001  -0.002  -0.000   0.000   0.001   0.000
 -0.000   0.000   0.001  -0.001   0.003  -0.001   0.001  -0.002
  0.002  -0.001  -0.000  -0.006  -0.001   0.000   0.003   0.001
  0.000  -0.000   0.002  -0.000  -0.006  -0.001   0.000   0.003
  0.000  -0.000   0.013   0.000  -0.000  -0.004  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.001  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.009   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
  0.000  -0.000   0.012   0.000  -0.000  -0.003  -0.000  -0.000
  0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.009  -0.001  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.001  -0.015   0.000  -0.001   0.004   0.000
  0.000  -0.000  -0.000  -0.001   0.008   0.000  -0.000  -0.002
  0.000   0.000   0.001   0.001  -0.000  -0.001  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.011   0.000  -0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.900  -0.309   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.309   0.946   0.003   0.001   0.010  -0.001  -0.000  -0.003  -0.011   0.012   0.001  -0.011   0.001  -0.002   0.003   0.000
  0.000   0.003   2.060   0.000  -0.000  -0.082  -0.000   0.000   0.005   0.003   0.001   0.001   0.001  -0.000   0.000   0.000
  0.000   0.001   0.000   2.060  -0.000  -0.000  -0.082   0.000   0.001   0.003  -0.002   0.006  -0.001   0.000   0.000  -0.000
  0.001   0.010  -0.000  -0.000   2.060   0.000   0.000  -0.083   0.002   0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
  0.000  -0.001  -0.082  -0.000   0.000   0.018   0.000  -0.000  -0.003  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.082   0.000   0.000   0.018  -0.000  -0.000  -0.001   0.001  -0.003   0.000  -0.000  -0.000   0.000
  0.000  -0.003   0.000   0.000  -0.083  -0.000  -0.000   0.018  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.011   0.005   0.001   0.002  -0.003  -0.000  -0.001   0.769  -0.009   0.001   0.014   0.003   0.151  -0.002   0.000
  0.000   0.012   0.003   0.003   0.000  -0.001  -0.001  -0.000  -0.009   0.767  -0.001  -0.010  -0.002  -0.002   0.150  -0.000
  0.000   0.001   0.001  -0.002  -0.000  -0.000   0.001  -0.000   0.001  -0.001   0.265  -0.005  -0.001   0.000  -0.000   0.047
  0.000  -0.011   0.001   0.006   0.000  -0.000  -0.003  -0.000   0.014  -0.010  -0.005   0.770   0.001   0.004  -0.002  -0.001
 -0.000   0.001   0.001  -0.001   0.001  -0.001   0.000  -0.000   0.003  -0.002  -0.001   0.001   0.266   0.001  -0.000  -0.000
 -0.000  -0.002  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.151  -0.002   0.000   0.004   0.001   0.031  -0.000   0.000
  0.000   0.003   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.002   0.150  -0.000  -0.002  -0.000  -0.000   0.031  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.047  -0.001  -0.000   0.000  -0.000   0.009
 -0.000  -0.002   0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.004  -0.002  -0.001   0.151   0.000   0.001  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000   0.047   0.000  -0.000  -0.000
  0.000   0.032   0.253   0.006  -0.004  -0.162  -0.005   0.002   0.037   0.011  -0.003  -0.013   0.014   0.007   0.002  -0.000
 -0.000   0.008  -0.006  -0.007   0.010   0.005   0.006  -0.014   0.037   0.098   0.012   0.052  -0.020   0.007   0.020   0.002
 -0.002   0.023   0.189  -0.007   0.001  -0.125  -0.003   0.001   0.030  -0.016   0.017   0.012   0.002   0.005  -0.004   0.003
  0.002  -0.031  -0.004  -0.313   0.001   0.008   0.204  -0.001   0.003  -0.009   0.012  -0.043   0.006   0.001  -0.001   0.002
 -0.001   0.042   0.001  -0.015   0.188   0.002   0.007  -0.126   0.019   0.012   0.031  -0.017   0.004   0.004   0.002   0.006
  0.004  -0.006   0.007   0.007  -0.005   0.001  -0.001   0.000  -0.017   0.020   0.003   0.006   0.010  -0.004   0.004   0.000
 -0.000  -0.043   0.011   0.001  -0.240  -0.006  -0.002   0.160   0.003  -0.016   0.006  -0.017   0.022   0.001  -0.003   0.001
 -0.000  -0.036  -0.320  -0.007   0.006   0.185   0.005  -0.002  -0.042  -0.013   0.004   0.013  -0.016  -0.007  -0.002   0.001
  0.000  -0.010   0.009   0.010  -0.013  -0.007  -0.008   0.015  -0.041  -0.109  -0.013  -0.058   0.022  -0.008  -0.022  -0.003
  0.002  -0.026  -0.241   0.007  -0.000   0.143   0.003  -0.002  -0.034   0.017  -0.020  -0.013  -0.003  -0.006   0.004  -0.003
 -0.002   0.035   0.006   0.397  -0.003  -0.009  -0.232   0.001  -0.003   0.011  -0.015   0.050  -0.007  -0.001   0.001  -0.002
  0.001  -0.048   0.000   0.019  -0.240  -0.002  -0.008   0.143  -0.021  -0.014  -0.035   0.018  -0.004  -0.004  -0.003  -0.006
 -0.004   0.006  -0.007  -0.008   0.005  -0.001   0.001  -0.000   0.018  -0.022  -0.004  -0.006  -0.012   0.004  -0.004  -0.000
 -0.000   0.050  -0.015  -0.003   0.306   0.007   0.003  -0.183  -0.003   0.017  -0.007   0.019  -0.024  -0.001   0.003  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.032   5.847   0.951   0.785   9.616
    3        2.032   5.847   0.949   0.783   9.611
    4        2.031   5.846   0.941   0.779   9.597
    5        2.030   5.844   0.929   0.774   9.577
    6        2.031   5.845   0.939   0.779   9.595
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.844   0.939   0.780   9.594
    9        2.042   5.840   1.025   0.813   9.719
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.940   0.780   9.595
   12        2.030   5.844   0.929   0.774   9.576
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.948   0.786   9.613
   16        2.030   5.844   0.929   0.774   9.576
   17        2.073   5.814   0.737   1.177   9.801
   18        2.030   5.845   0.935   0.777   9.587
   19        2.032   5.847   0.949   0.784   9.611
   20        2.042   5.840   1.024   0.812   9.718
   21        2.073   5.814   0.737   1.178   9.801
   22        2.032   5.847   0.948   0.786   9.613
   23        2.032   5.847   0.948   0.783   9.611
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.847   0.946   0.785   9.609
   26        2.032   5.847   0.948   0.786   9.612
   27        2.031   5.845   0.939   0.779   9.594
   28        2.030   5.845   0.935   0.777   9.586
   29        2.032   5.847   0.950   0.785   9.614
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.847   0.948   0.786   9.613
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.092
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.513   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.083
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.513   0.000   0.000   5.090
   45        1.576   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.086
   47        1.577   3.515   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.079
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.497   0.000   0.000   5.071
   73        1.576   3.506   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.577   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.084
   81        1.577   3.505   0.000   0.000   5.082
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.577   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.505   0.000   0.000   5.082
   92        1.576   3.505   0.000   0.000   5.081
   93        1.576   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.886  25.840 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7       -0.000   0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9        0.000   0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.884  -0.892
   18        0.000   0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.019   0.884   0.892
   22       -0.000  -0.000   0.001   0.010   0.011
   23        0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28        0.000   0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32        0.000  -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000   0.000
   34        0.000   0.004   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45        0.000   0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61        0.000   0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69        0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000   0.000
   77        0.001   0.010   0.000   0.000   0.011
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.011
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000  -0.000   0.000

    CHARGE:  cpu time      0.0769: real time      0.0769
    FORLOC:  cpu time      0.0147: real time      0.0147
    FORHF :  cpu time     54.8052: real time     54.8388
    FORNL :  cpu time      0.6455: real time      0.6455
    STRESS:  cpu time      1.9492: real time      1.9506
    FORCOR:  cpu time      0.3393: real time      0.3394
    FORHAR:  cpu time      0.0242: real time      0.0242
    MIXING:  cpu time      0.0007: real time      0.0007
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4360.17210  4360.17210  4360.17210
  Ewald  -18354.60625-18365.13413-18354.71445    -3.11040     0.90118   -12.43777
  Hartree  3586.35289  3584.38946  3586.24578    -1.41605     0.35201     3.25393
  E(xc)   -2770.20394 -2770.22444 -2770.20399    -0.00694     0.00201    -0.13597
  Local   -1465.31739 -1452.22843 -1465.11011     4.50973    -1.21686     7.22704
  n-local   724.58378   725.07386   724.60566     0.10882    -0.08849     1.55798
  augment  -572.51755  -572.91371  -572.51446     0.01613    -0.00702     1.58273
  Kinetic 15511.39413 15510.41868 15511.41158    -0.12645     0.01074    -1.46716
  Fock     -982.53299  -981.63340  -982.54407     0.05254    -0.03952    -1.80923
  -------------------------------------------------------------------------------------
  Total      37.32477    37.91998    37.34804     0.02737    -0.08595    -2.22845
  in kB      48.38865    49.16029    48.41881     0.03548    -0.11143    -2.88901
  external pressure =       48.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1235.85
      direct lattice vectors                 reciprocal lattice vectors
    10.731360000  0.000000000  0.000000000     0.093184834  0.000000000  0.000000000
     0.000000000 10.731360000  0.000000000     0.000000000  0.093184834  0.000000000
     0.000000000  0.000000000 10.731360000     0.000000000  0.000000000  0.093184834

  length of vectors
    10.731360000 10.731360000 10.731360000     0.093184834  0.093184834  0.093184834


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.196E+01 -.143E+02 -.127E+02   -.238E+01 0.141E+02 0.126E+02   0.323E+00 0.122E+00 0.677E-01   -.453E-03 -.861E-03 -.164E-02
   0.119E+02 0.598E+00 -.117E+02   -.118E+02 -.519E-01 0.117E+02   -.509E-01 -.424E+00 0.469E-01   0.109E-02 0.502E-03 -.224E-02
   0.126E+02 -.140E+02 -.217E+01   -.125E+02 0.138E+02 0.257E+01   -.652E-01 0.118E+00 -.315E+00   0.233E-03 -.721E-03 0.133E-02
   -.517E+01 -.708E+01 -.535E+01   0.519E+01 0.688E+01 0.538E+01   -.213E-01 0.151E+00 -.105E-01   -.533E-03 -.603E-03 -.188E-02
   -.374E+02 -.389E+02 -.456E+02   0.367E+02 0.389E+02 0.453E+02   0.544E+00 0.656E-01 0.247E+00   -.931E-03 -.149E-02 -.163E-02
   0.427E+02 0.398E+02 -.428E+02   -.423E+02 -.388E+02 0.426E+02   -.245E+00 -.729E+00 0.165E+00   0.120E-02 0.126E-02 -.117E-02
   0.509E+01 0.330E+01 -.527E+01   -.507E+01 -.348E+01 0.525E+01   -.150E-01 0.132E+00 0.186E-01   0.115E-02 0.102E-02 -.125E-02
   -.421E+02 -.469E+02 -.417E+02   0.413E+02 0.460E+02 0.410E+02   0.590E+00 0.722E+00 0.582E+00   -.125E-02 -.102E-02 -.323E-03
   0.118E+03 -.112E+03 -.118E+03   -.116E+03 0.111E+03 0.117E+03   -.106E+01 0.818E+00 0.107E+01   0.377E-03 -.200E-02 -.153E-03
   0.425E+02 0.397E+02 -.424E+02   -.423E+02 -.388E+02 0.421E+02   -.155E+00 -.733E+00 0.236E+00   0.148E-02 0.119E-02 0.145E-03
   0.415E+02 -.467E+02 0.421E+02   -.408E+02 0.458E+02 -.414E+02   -.580E+00 0.715E+00 -.592E+00   0.831E-03 -.415E-03 0.153E-02
   0.456E+02 -.389E+02 0.374E+02   -.453E+02 0.388E+02 -.367E+02   -.242E+00 0.666E-01 -.548E+00   0.164E-02 -.124E-02 0.192E-02
   0.524E+01 -.719E+01 0.515E+01   -.527E+01 0.699E+01 -.518E+01   0.152E-01 0.155E+00 0.265E-01   0.153E-02 0.411E-03 -.523E-03
   -.196E+02 0.236E+01 -.195E+02   0.199E+02 -.262E+01 0.198E+02   -.220E+00 0.193E+00 -.214E+00   -.152E-02 0.101E-03 -.218E-02
   0.576E+00 0.175E+02 -.189E+02   -.144E+00 -.179E+02 0.193E+02   -.328E+00 0.307E+00 -.262E+00   0.140E-03 0.170E-02 -.142E-02
   -.458E+02 -.391E+02 -.380E+02   0.455E+02 0.390E+02 0.373E+02   0.249E+00 0.721E-01 0.563E+00   -.429E-03 -.270E-03 0.587E-03
   -.115E+03 0.115E+03 -.115E+03   0.115E+03 -.116E+03 0.116E+03   0.219E+00 -.302E+00 0.213E+00   -.170E-02 0.163E-03 -.870E-04
   0.386E+02 0.413E+02 -.388E+02   -.384E+02 -.418E+02 0.386E+02   -.149E+00 0.351E+00 0.156E+00   -.106E-03 0.549E-03 0.455E-03
   -.132E+02 -.141E+02 0.179E+01   0.130E+02 0.139E+02 -.222E+01   0.786E-01 0.120E+00 0.323E+00   -.854E-03 -.219E-03 0.122E-02
   -.118E+03 -.113E+03 0.118E+03   0.117E+03 0.112E+03 -.116E+03   0.109E+01 0.835E+00 -.107E+01   -.182E-02 -.983E-03 0.157E-02
   0.115E+03 0.116E+03 0.115E+03   -.116E+03 -.116E+03 -.115E+03   -.214E+00 -.324E+00 -.217E+00   0.311E-03 0.960E-03 0.173E-02
   0.190E+02 0.173E+02 -.693E+00   -.194E+02 -.177E+02 0.250E+00   0.258E+00 0.313E+00 0.337E+00   0.176E-02 0.928E-03 0.998E-03
   -.188E+01 -.142E+02 0.133E+02   0.229E+01 0.140E+02 -.131E+02   -.319E+00 0.120E+00 -.812E-01   -.551E-03 -.247E-03 0.463E-03
   0.378E+02 -.389E+02 0.457E+02   -.371E+02 0.388E+02 -.454E+02   -.557E+00 0.665E-01 -.240E+00   0.423E-03 -.156E-02 -.365E-03
   0.192E+02 0.229E+01 0.195E+02   -.195E+02 -.256E+01 -.197E+02   0.222E+00 0.196E+00 0.225E+00   0.231E-02 0.500E-03 -.400E-03
   -.184E+02 0.177E+02 0.297E+00   0.187E+02 -.181E+02 0.125E+00   -.279E+00 0.305E+00 -.322E+00   -.173E-02 0.148E-02 0.762E-03
   -.431E+02 0.398E+02 0.429E+02   0.429E+02 -.388E+02 -.425E+02   0.168E+00 -.730E+00 -.243E+00   -.153E-02 -.521E-03 0.138E-02
   -.380E+02 0.421E+02 0.380E+02   0.378E+02 -.425E+02 -.378E+02   0.133E+00 0.334E+00 -.133E+00   -.115E-02 0.146E-02 0.713E-03
   -.119E+02 0.102E+01 0.120E+02   0.118E+02 -.447E+00 -.119E+02   0.439E-01 -.439E+00 -.467E-01   -.958E-03 -.420E-04 -.458E-03
   -.425E+02 0.397E+02 0.428E+02   0.422E+02 -.388E+02 -.426E+02   0.233E+00 -.733E+00 -.156E+00   -.110E-02 0.203E-03 0.121E-02
   -.363E+00 0.177E+02 0.187E+02   -.624E-01 -.181E+02 -.190E+02   0.322E+00 0.306E+00 0.272E+00   0.576E-03 0.134E-02 0.126E-02
   -.487E+01 0.297E+01 0.478E+01   0.487E+01 -.316E+01 -.479E+01   0.866E-03 0.139E+00 0.402E-02   -.102E-02 0.157E-02 -.327E-03
   -.188E+00 -.367E+01 0.209E+00   0.192E+00 0.390E+01 -.225E+00   -.101E-01 -.215E+00 0.144E-01   0.344E-03 -.165E-03 0.768E-03
   -.403E+02 0.398E+02 0.518E+01   0.411E+02 -.404E+02 -.514E+01   -.696E+00 0.543E+00 -.395E-01   -.117E-02 0.409E-03 -.145E-03
   -.271E+02 -.139E+02 0.270E+02   0.270E+02 0.151E+02 -.270E+02   0.683E-01 -.105E+01 -.545E-01   -.158E-02 -.175E-02 0.936E-04
   0.407E+02 0.394E+02 -.505E+01   -.415E+02 -.400E+02 0.497E+01   0.728E+00 0.523E+00 0.742E-01   0.661E-03 0.837E-03 0.166E-02
   0.472E-01 0.218E+01 0.545E-01   -.470E-01 -.240E+01 -.522E-01   -.774E-02 0.166E+00 0.108E-02   0.445E-03 -.122E-02 -.336E-04
   -.279E+02 -.275E+02 0.983E+01   0.278E+02 0.276E+02 -.106E+02   0.587E-01 -.101E+00 0.677E+00   -.530E-03 -.922E-03 0.159E-02
   0.402E+02 -.844E+01 0.402E+02   -.410E+02 0.867E+01 -.410E+02   0.693E+00 -.211E+00 0.693E+00   0.119E-02 0.203E-03 0.128E-02
   0.659E+01 0.682E+01 0.789E+01   -.711E+01 -.664E+01 -.788E+01   0.449E+00 -.165E+00 0.133E-03   -.540E-03 0.751E-03 0.595E-03
   -.672E+01 -.132E+01 0.668E+01   0.661E+01 0.164E+01 -.657E+01   0.103E+00 -.293E+00 -.822E-01   -.184E-03 0.114E-02 0.324E-03
   -.135E+00 -.603E+01 0.394E+00   0.160E+00 0.665E+01 -.410E+00   -.267E-01 -.559E+00 0.134E-01   -.162E-04 -.704E-04 -.192E-02
   -.801E+01 0.671E+01 -.631E+01   0.798E+01 -.652E+01 0.684E+01   0.265E-01 -.174E+00 -.454E+00   0.412E-04 0.102E-03 -.704E-03
   -.402E+02 -.878E+01 -.401E+02   0.410E+02 0.904E+01 0.409E+02   -.683E+00 -.230E+00 -.672E+00   -.142E-02 0.404E-03 -.698E-03
   -.213E+00 0.464E+01 0.257E+00   0.234E+00 -.590E+01 -.256E+00   -.276E-01 0.109E+01 0.339E-03   0.128E-03 -.398E-03 0.992E-03
   0.279E+02 -.274E+02 -.103E+02   -.279E+02 0.275E+02 0.111E+02   -.275E-01 -.108E+00 -.712E+00   0.189E-03 -.276E-02 0.268E-04
   -.497E+01 0.398E+02 0.405E+02   0.493E+01 -.404E+02 -.413E+02   0.395E-01 0.546E+00 0.706E+00   0.290E-03 0.494E-03 0.181E-02
   0.824E+01 0.764E+01 0.822E+01   -.827E+01 -.842E+01 -.822E+01   0.285E-01 0.676E+00 0.114E-01   0.963E-03 0.427E-04 0.130E-03
   -.128E+01 -.811E+01 0.736E+01   0.170E+01 0.823E+01 -.735E+01   -.365E+00 -.113E+00 0.494E-02   -.768E-03 0.297E-03 0.702E-03
   -.571E-01 -.360E+01 0.332E+00   0.853E-01 0.381E+01 -.361E+00   -.319E-01 -.204E+00 0.197E-01   0.748E-03 -.104E-02 0.691E-04
   0.773E+01 0.655E+01 0.667E+01   -.771E+01 -.636E+01 -.722E+01   -.235E-01 -.177E+00 0.473E+00   0.125E-02 0.193E-02 -.170E-03
   -.287E-01 -.109E+01 0.146E+00   0.355E-01 0.120E+01 -.144E+00   -.137E-01 -.111E+00 -.168E-02   0.124E-02 0.203E-02 -.130E-02
   -.755E+01 -.817E+01 0.145E+01   0.754E+01 0.830E+01 -.186E+01   0.133E-02 -.120E+00 0.354E+00   -.930E-03 -.148E-02 -.145E-03
   0.268E+02 -.141E+02 -.271E+02   -.267E+02 0.153E+02 0.270E+02   -.654E-01 -.106E+01 0.623E-01   0.608E-03 0.690E-03 -.169E-02
   -.652E+01 0.638E+01 -.794E+01   0.707E+01 -.618E+01 0.790E+01   -.484E+00 -.186E+00 0.474E-01   0.832E-03 0.158E-02 -.775E-05
   -.829E+01 0.747E+01 -.844E+01   0.829E+01 -.824E+01 0.845E+01   0.410E-02 0.659E+00 -.656E-02   -.379E-03 0.661E-03 -.773E-03
   -.967E+01 -.274E+02 0.275E+02   0.105E+02 0.275E+02 -.275E+02   -.690E+00 -.986E-01 -.539E-01   -.643E-03 -.628E-03 0.466E-03
   0.114E+00 0.223E+01 0.815E-01   -.111E+00 -.246E+01 -.659E-01   -.137E-01 0.174E+00 -.145E-01   0.382E-03 0.267E-03 -.473E-03
   0.749E+01 -.782E+01 -.115E+01   -.749E+01 0.794E+01 0.159E+01   0.163E-02 -.104E+00 -.381E+00   0.105E-02 -.480E-03 -.208E-02
   0.523E+01 0.394E+02 -.406E+02   -.516E+01 -.400E+02 0.415E+02   -.743E-01 0.520E+00 -.714E+00   -.103E-02 0.731E-03 -.781E-03
   0.662E+01 -.116E+01 -.682E+01   -.653E+01 0.147E+01 0.673E+01   -.724E-01 -.287E+00 0.920E-01   0.579E-03 0.398E-03 -.593E-03
   0.122E+01 -.785E+01 -.766E+01   -.164E+01 0.797E+01 0.765E+01   0.363E+00 -.112E+00 0.144E-01   0.745E-03 -.636E-03 -.730E-03
   0.101E+02 -.274E+02 -.281E+02   -.109E+02 0.275E+02 0.281E+02   0.687E+00 -.102E+00 0.337E-01   -.481E-03 -.236E-02 -.929E-03
   0.164E+01 0.109E+01 -.165E+01   -.547E-01 -.287E+01 0.606E-01   -.138E+01 0.154E+01 0.139E+01   0.633E-03 0.220E-03 -.385E-03
   -.207E+01 -.196E+01 -.177E+02   0.192E+01 0.201E+01 0.179E+02   0.125E+00 -.578E-01 -.114E+00   -.121E-03 -.623E-03 -.114E-02
   -.139E-01 -.183E+02 0.163E+00   0.518E-02 0.186E+02 -.181E+00   0.238E-02 -.320E+00 0.183E-01   -.605E-04 -.776E-03 0.129E-02
   -.125E+02 -.169E+02 -.126E+02   0.119E+02 0.168E+02 0.120E+02   0.470E+00 0.353E-01 0.465E+00   -.697E-03 -.113E-02 0.359E-03
   0.205E+02 -.196E+02 -.795E+02   -.218E+02 0.207E+02 0.795E+02   0.109E+01 -.935E+00 -.235E-01   -.968E-03 -.162E-02 0.595E-03
   0.185E+02 0.136E+02 -.188E+02   -.186E+02 -.132E+02 0.189E+02   0.103E+00 -.345E+00 -.965E-01   -.194E-03 0.844E-03 0.146E-03
   -.964E+00 0.233E+01 0.661E+00   0.101E+01 -.257E+01 -.103E+01   -.424E-01 0.190E+00 0.330E+00   0.105E-02 -.485E-03 -.128E-02
   0.328E+00 -.727E+02 0.729E-01   -.337E+00 0.718E+02 -.735E-01   -.163E-02 0.786E+00 0.332E-02   -.801E-03 -.581E-03 0.105E-02
   0.797E+02 -.195E+02 -.205E+02   -.797E+02 0.205E+02 0.217E+02   0.385E-01 -.930E+00 -.108E+01   0.100E-02 -.102E-02 0.106E-02
   -.189E+00 0.169E+02 0.216E+00   0.182E+00 -.169E+02 -.216E+00   -.198E-02 -.402E-01 -.117E-02   -.711E-03 0.220E-03 0.130E-02
   0.125E+02 -.170E+02 0.124E+02   -.119E+02 0.170E+02 -.119E+02   -.449E+00 0.295E-01 -.456E+00   0.513E-03 0.632E-03 0.114E-03
   0.222E+01 -.202E+01 0.174E+02   -.211E+01 0.209E+01 -.176E+02   -.109E+00 -.761E-01 0.138E+00   0.174E-02 0.867E-03 0.166E-03
   -.617E-01 0.373E+01 0.329E+00   0.609E-01 -.437E+01 -.330E+00   -.105E-01 0.546E+00 0.615E-03   0.126E-02 0.372E-03 -.150E-02
   -.151E+02 0.171E+02 -.150E+02   0.144E+02 -.166E+02 0.142E+02   0.618E+00 -.470E+00 0.655E+00   -.477E-03 0.864E-03 -.559E-03
   0.258E+01 0.232E+01 -.186E+02   -.272E+01 -.237E+01 0.188E+02   0.119E+00 0.293E-01 -.156E+00   -.887E-03 -.604E-03 -.115E-02
   -.794E+02 -.197E+02 0.201E+02   0.794E+02 0.208E+02 -.213E+02   -.313E-01 -.941E+00 0.108E+01   -.153E-04 -.100E-02 0.753E-03
   0.303E+00 0.887E+02 -.211E+00   -.321E+00 -.899E+02 0.228E+00   0.149E-01 0.105E+01 -.182E-01   -.122E-03 -.579E-03 0.288E-03
   0.184E+02 0.233E+01 -.238E+01   -.185E+02 -.237E+01 0.252E+01   0.164E+00 0.316E-01 -.127E+00   0.373E-03 -.597E-03 0.134E-02
   -.154E+01 0.973E+00 0.147E+01   -.667E-01 -.274E+01 0.123E+00   0.141E+01 0.154E+01 -.139E+01   -.143E-02 -.101E-02 0.954E-03
   -.198E+02 -.197E+02 0.797E+02   0.210E+02 0.208E+02 -.797E+02   -.105E+01 -.945E+00 0.535E-01   -.308E-03 -.169E-02 -.494E-03
   0.148E+02 0.170E+02 0.151E+02   -.140E+02 -.164E+02 -.144E+02   -.644E+00 -.479E+00 -.617E+00   0.109E-02 0.151E-02 0.110E-02
   0.824E+00 0.208E+01 -.686E+00   -.846E+00 -.230E+01 0.103E+01   0.145E-01 0.179E+00 -.293E+00   -.320E-03 0.130E-02 -.544E-03
   0.376E-01 -.184E+02 0.288E+00   -.283E-01 0.188E+02 -.284E+00   -.157E-01 -.332E+00 -.302E-02   -.564E-04 -.847E-03 -.162E-02
   0.174E+02 -.202E+01 0.223E+01   -.175E+02 0.209E+01 -.207E+01   0.121E+00 -.734E-01 -.139E+00   0.858E-03 -.595E-03 -.784E-03
   -.909E-02 0.208E+01 0.150E+00   0.212E-01 -.202E+01 -.150E+00   -.198E-01 -.658E-01 -.225E-02   0.492E-03 0.625E-03 -.260E-03
   -.186E+02 0.239E+01 0.234E+01   0.188E+02 -.244E+01 -.249E+01   -.188E+00 0.369E-01 0.123E+00   -.790E-03 0.327E-03 0.308E-03
   -.194E+02 0.133E+02 0.190E+02   0.195E+02 -.128E+02 -.192E+02   -.147E+00 -.380E+00 0.141E+00   -.779E-03 0.712E-03 0.188E-03
   -.230E+01 0.227E+01 0.184E+02   0.246E+01 -.231E+01 -.187E+02   -.147E+00 0.234E-01 0.198E+00   0.468E-03 0.432E-03 0.398E-03
   -.177E+02 -.201E+01 -.206E+01   0.179E+02 0.208E+01 0.195E+01   -.138E+00 -.752E-01 0.974E-01   -.992E-03 -.536E-03 -.152E-02
   -.351E-01 0.169E+02 0.230E+00   0.515E-01 -.169E+02 -.213E+00   -.254E-01 -.491E-01 -.866E-02   0.376E-03 0.896E-03 0.117E-02
   -.935E+00 0.219E+01 0.113E+01   0.131E+01 -.242E+01 -.117E+01   -.324E+00 0.181E+00 0.357E-01   0.110E-02 0.463E-03 -.103E-02
   0.598E+00 0.205E+01 -.613E+00   -.947E+00 -.227E+01 0.635E+00   0.305E+00 0.179E+00 -.193E-01   0.683E-04 0.998E-03 0.766E-04
 -----------------------------------------------------------------------------------------------
   0.662E-01 -.398E+01 -.245E+00   -.355E-12 -.284E-13 -.144E-13   -.210E+00 0.128E+01 0.404E+00   0.720E-03 -.213E-03 -.102E-02


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.37332      0.01221     -0.02967        -0.002188      0.003113      0.004517
      8.07738      2.71633     -0.03022        -0.000255      0.004389      0.005213
      8.07681      0.01232      2.67369        -0.000367      0.003856      0.000985
      0.01332      0.02480     10.72739        -0.001486      0.001020      0.001083
      2.69098      2.71652     -0.00078         0.001862      0.002546      0.001477
      5.38037      5.40635     -0.00691        -0.000521     -0.000469      0.004187
      8.05678      8.06802     10.72137        -0.001855     -0.005679      0.005201
      2.68541      0.05355      2.66783         0.004640      0.001938     -0.002429
      5.47930      2.64108      2.56884         0.001702      0.000605     -0.006151
      8.05526      5.40658      2.66714        -0.003056     -0.002589     -0.003010
      5.38006      0.05411      5.36178        -0.000815      0.000611     -0.005992
      8.04976      2.71729      5.35655        -0.000832      0.001701     -0.008026
      8.05122      0.02512      8.03375        -0.000272     -0.001160      0.000781
      0.00399      5.39233     -0.01217        -0.001804     -0.002306      0.001543
      2.69778      8.08577     -0.01270         0.004808     -0.002859     -0.003380
      0.01704      2.71730      2.67344        -0.000359      0.003982     -0.002754
      2.63457      5.48355      2.61703         0.004194     -0.000821      0.001724
      5.37800      8.09315      2.66936         0.002097     -0.002070     -0.002883
     -0.01157      0.01225      5.35569        -0.000422     -0.000618     -0.006001
      2.58782      2.64113      5.46074         0.001314      0.002418     -0.005231
      5.43074      5.48324      5.41306        -0.002360     -0.000169     -0.002843
      8.06025      8.08585      5.34925         0.003655     -0.001023     -0.003072
      2.69201      0.01199      8.05896         0.001388     -0.001083      0.003237
      5.37442      2.71764      8.03083        -0.002888      0.002340      0.004942
      8.05969      5.39267      8.04310         0.001837      0.000421      0.004409
      0.00388      8.08562      2.68203        -0.002471     -0.000706      0.001489
      0.01039      5.40659      5.36438         0.001411      0.000876     -0.001896
      2.68649      8.09344      5.36141         0.000530     -0.003454     -0.001817
     -0.01207      2.71586      8.05997         0.000382      0.005932      0.002864
      2.68349      5.40630      8.03871        -0.000362      0.000237      0.001866
      5.36531      8.08557      8.04362        -0.003084     -0.002110      0.001108
      0.00629      8.06787      8.04089         0.001528     -0.005982      0.000979
      9.39943      4.04727      4.01643         0.000558     -0.003396      0.001845
      1.28491      6.80129      4.05733        -0.000494      0.000968      0.001027
      1.30743      4.03799      6.74113        -0.001839     -0.007063     -0.000443
      6.78317      6.79984      3.97530         0.001229      0.003111      0.001162
      9.39715      9.41610      4.01566         0.000279     -0.002843      0.004263
      1.32983      1.34232      4.04120         0.002900      0.001809      0.000741
      6.76390      4.03079      6.74413        -0.003706     -0.004866     -0.004679
      9.41343      6.73070      6.69610        -0.001682     -0.000522      0.002368
      1.34499      9.40700      6.70258         0.000128      0.002181     -0.000548
      9.39689      4.04658      9.38177         0.001827     -0.001230     -0.002511
      1.35047      6.72984      9.36634         0.000277      0.002256      0.001204
      1.30338      4.02971      1.28518         0.001915     -0.001143      0.003599
      4.03016      9.53503      4.01705        -0.000410      0.002878      0.000732
      6.73782      1.34249      3.98684         0.003135     -0.002953      0.002931
      3.99050      6.80012      6.76373         0.000179      0.002650     -0.003250
      6.70654      9.45836      6.68991         0.004673      0.001397      0.001223
      9.37386      1.36900      6.69512         0.002751     -0.000322      0.000577
      4.03078      4.04659      9.38400         0.000379     -0.002561     -0.005322
      6.71133      6.72946      9.39853        -0.000380     -0.001121     -0.002328
      9.39657      9.41382      9.38177         0.000635      0.005720     -0.000210
      1.35253      1.36818      9.40574        -0.004548     -0.000215     -0.002425
      6.75915      4.03870      1.28780         0.002682     -0.005905      0.000010
      9.38038      6.72939      1.33531         0.002856      0.003115      0.000800
      1.35734      9.45751      1.34046        -0.002739      0.000171     -0.002418
      4.00768      1.34188      6.71726        -0.001938      0.000041     -0.000220
      4.03158      9.41591      9.38142        -0.003521     -0.002527     -0.000900
      6.71239      1.37110      9.35470        -0.001962     -0.001899     -0.002147
      4.07230      6.80011      1.26506        -0.002757      0.001828      0.000917
      6.71871      9.40872      1.32835         0.001236      0.001884      0.000765
      9.42388      1.37134      1.33492         0.001130     -0.003357     -0.001477
      4.05994      1.34167      1.31055         0.002495      0.002514     -0.000203
      6.74911      1.34759      1.29779        -0.004070     -0.006505     -0.001571
      9.40002      4.04885      1.33724         0.000648     -0.000120      0.001209
      9.39911      1.36621      4.01551         0.001919     -0.001840      0.004711
      1.37255      1.38530      1.35464        -0.003284     -0.002649     -0.004461
      4.08867      4.01877      1.44807        -0.001085      0.006140     -0.001774
      6.71413      6.72005      1.33272         0.001941      0.001564      0.000622
      9.40060      9.41583      1.33097         0.003769     -0.002999     -0.000495
      4.03471      1.66523      4.01508        -0.005854     -0.000943      0.005814
      6.60386      4.01963      3.95890         0.002620      0.001625      0.004210
      9.39833      6.72259      4.01727         0.000710      0.003671     -0.000827
      6.69327      1.38615      6.67391         0.001078     -0.000956      0.002478
      9.39815      4.04878      6.69455         0.000255      0.001789      0.004473
      9.39806      1.36277      9.38175        -0.002202     -0.005737     -0.002001
      1.30626      6.79341      1.29250        -0.004827     -0.000920      0.002019
      4.03086      9.43889      1.33450        -0.000580     -0.000073     -0.001118
      1.46458      4.01955      4.07048        -0.000849     -0.000274      0.001248
      4.03395      6.78849      4.01485         0.003792      0.002229     -0.000307
      6.71175      9.43880      4.01723         0.001512      0.001829      0.000123
      1.31799      1.34749      6.72978         0.001709     -0.000790     -0.002170
      3.97873      4.01915      6.58868         0.001297      0.000556      0.001840
      6.75459      6.79350      6.74077         0.002609     -0.000391     -0.002558
      9.39524      9.41560      6.69970         0.000630     -0.000172      0.000931
      4.03234      1.36597      9.38048        -0.000825     -0.000359     -0.001264
      6.70889      4.04923      9.37915         0.003521     -0.002150     -0.000245
      9.39685      6.73015      9.38225        -0.001957      0.001173     -0.002028
      1.35088      9.43942      4.01229        -0.000707      0.000022      0.000539
      1.34561      6.71839      6.70193        -0.002548      0.004234     -0.000424
      4.03566      9.43869      6.69544        -0.001349      0.002276     -0.000429
      1.35175      4.04781      9.38282        -0.001883      0.000577      0.000001
      4.03098      6.72263      9.38148        -0.003074      0.001862      0.005127
      6.71542      9.41571      9.37816        -0.001828     -0.002153     -0.002628
      1.34723      9.41500      9.38394        -0.002334      0.005996      0.001753
 -----------------------------------------------------------------------------------
    total drift:                               -0.116399     -0.649076      0.220133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1021.26314899 eV

  energy  without entropy=    -1021.26314899  energy(sigma->0) =    -1021.26314899

 d Force = 0.8477488E-04[-0.101E-04, 0.180E-03]  d Energy = 0.8703838E-04-0.226E-05
 d Force = 0.2363151E+00[ 0.235E+00, 0.238E+00]  d Ewald  = 0.2363148E+00 0.320E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9659: real time      3.9680


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000087  1 .order   -0.000085   -0.000180    0.000010
  (g-gl).g = 0.129E-03      g.g   = 0.147E-03  gl.gl    = 0.329E-03
 g(Force)  = 0.147E-03   g(Stress)= 0.000E+00 ortho     = 0.701E-05
 gamma     =   0.39290
 trial     =   1.20065
 opt step  =   1.13676  (harmonic =   1.13676) maximal distance =0.00081997
 next E    = -1021.263147   (d E  =  -0.00009)


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    284.2569: real time    284.5820
    4ORBIT:  cpu time      0.0000: real time      0.0000

 optimized coefficients for linear combined projectors, energy window     -32.51     10.96
 species Ce NT=   1 L=   0     0.989    -0.097
 species Ce NT=   1 L=   1     0.969    -0.001
 species Ce NT=   1 L=   2     0.726    -0.776
 species Ce NT=   1 L=   3     0.987     0.989
 species O  NT=   2 L=   0     0.901    -0.969
 species O  NT=   2 L=   1     0.851    -0.934



 total charge

# of ion       s       p       d       f       tot
--------------------------------------------------
    1        2.032   5.847   0.949   0.784   9.612
    2        2.032   5.847   0.951   0.785   9.616
    3        2.032   5.847   0.949   0.783   9.611
    4        2.031   5.846   0.941   0.779   9.597
    5        2.030   5.844   0.929   0.774   9.577
    6        2.031   5.845   0.939   0.779   9.595
    7        2.031   5.846   0.941   0.780   9.598
    8        2.031   5.844   0.939   0.780   9.594
    9        2.042   5.840   1.025   0.813   9.719
   10        2.031   5.845   0.939   0.779   9.594
   11        2.031   5.844   0.940   0.780   9.595
   12        2.030   5.844   0.929   0.774   9.576
   13        2.031   5.846   0.940   0.779   9.596
   14        2.032   5.847   0.946   0.785   9.610
   15        2.032   5.847   0.948   0.786   9.613
   16        2.030   5.844   0.929   0.774   9.576
   17        2.073   5.814   0.737   1.177   9.801
   18        2.030   5.845   0.935   0.777   9.587
   19        2.032   5.847   0.949   0.784   9.611
   20        2.042   5.840   1.024   0.812   9.718
   21        2.073   5.814   0.737   1.178   9.801
   22        2.032   5.847   0.948   0.786   9.613
   23        2.032   5.847   0.948   0.783   9.611
   24        2.030   5.844   0.929   0.773   9.576
   25        2.032   5.847   0.946   0.785   9.609
   26        2.032   5.847   0.948   0.786   9.612
   27        2.031   5.845   0.939   0.779   9.594
   28        2.030   5.845   0.935   0.777   9.586
   29        2.032   5.847   0.950   0.785   9.614
   30        2.031   5.845   0.938   0.779   9.593
   31        2.032   5.847   0.948   0.786   9.613
   32        2.031   5.846   0.941   0.780   9.598
   33        1.576   3.502   0.000   0.000   5.078
   34        1.578   3.515   0.000   0.000   5.093
   35        1.578   3.512   0.000   0.000   5.090
   36        1.578   3.515   0.000   0.000   5.092
   37        1.578   3.515   0.000   0.000   5.093
   38        1.578   3.509   0.000   0.000   5.086
   39        1.577   3.513   0.000   0.000   5.090
   40        1.577   3.507   0.000   0.000   5.083
   41        1.577   3.506   0.000   0.000   5.083
   42        1.578   3.515   0.000   0.000   5.093
   43        1.576   3.507   0.000   0.000   5.083
   44        1.577   3.513   0.000   0.000   5.090
   45        1.576   3.502   0.000   0.000   5.078
   46        1.578   3.509   0.000   0.000   5.086
   47        1.577   3.515   0.000   0.000   5.092
   48        1.576   3.506   0.000   0.000   5.082
   49        1.576   3.504   0.000   0.000   5.080
   50        1.576   3.502   0.000   0.000   5.078
   51        1.576   3.507   0.000   0.000   5.083
   52        1.576   3.504   0.000   0.000   5.080
   53        1.576   3.504   0.000   0.000   5.080
   54        1.578   3.512   0.000   0.000   5.090
   55        1.576   3.507   0.000   0.000   5.083
   56        1.576   3.506   0.000   0.000   5.082
   57        1.578   3.509   0.000   0.000   5.086
   58        1.578   3.515   0.000   0.000   5.093
   59        1.576   3.504   0.000   0.000   5.080
   60        1.578   3.515   0.000   0.000   5.093
   61        1.577   3.506   0.000   0.000   5.083
   62        1.576   3.504   0.000   0.000   5.080
   63        1.578   3.509   0.000   0.000   5.087
   64        1.579   3.521   0.000   0.000   5.100
   65        1.577   3.505   0.000   0.000   5.081
   66        1.576   3.503   0.000   0.000   5.079
   67        1.577   3.508   0.000   0.000   5.086
   68        1.575   3.497   0.000   0.000   5.071
   69        1.577   3.509   0.000   0.000   5.085
   70        1.577   3.508   0.000   0.000   5.085
   71        1.574   3.484   0.000   0.000   5.058
   72        1.574   3.497   0.000   0.000   5.071
   73        1.576   3.506   0.000   0.000   5.083
   74        1.578   3.508   0.000   0.000   5.086
   75        1.577   3.505   0.000   0.000   5.081
   76        1.577   3.508   0.000   0.000   5.086
   77        1.578   3.521   0.000   0.000   5.099
   78        1.577   3.505   0.000   0.000   5.082
   79        1.575   3.497   0.000   0.000   5.071
   80        1.575   3.508   0.000   0.000   5.084
   81        1.577   3.505   0.000   0.000   5.082
   82        1.579   3.521   0.000   0.000   5.100
   83        1.574   3.497   0.000   0.000   5.071
   84        1.578   3.521   0.000   0.000   5.099
   85        1.577   3.508   0.000   0.000   5.085
   86        1.576   3.503   0.000   0.000   5.079
   87        1.577   3.505   0.000   0.000   5.081
   88        1.577   3.508   0.000   0.000   5.085
   89        1.577   3.505   0.000   0.000   5.082
   90        1.577   3.509   0.000   0.000   5.086
   91        1.577   3.505   0.000   0.000   5.082
   92        1.576   3.505   0.000   0.000   5.081
   93        1.576   3.506   0.000   0.000   5.083
   94        1.577   3.508   0.000   0.000   5.085
   95        1.577   3.508   0.000   0.000   5.085
--------------------------------------------------
tot        164.445 407.952  29.886  25.840 628.123



 magnetization (x)

# of ion       s       p       d       f       tot
--------------------------------------------------
    1       -0.000  -0.000   0.000  -0.000  -0.000
    2       -0.000   0.000  -0.000  -0.000  -0.000
    3        0.000   0.000  -0.000   0.000   0.000
    4       -0.000   0.000  -0.000  -0.000  -0.000
    5        0.000   0.000  -0.000  -0.002  -0.002
    6       -0.000   0.000  -0.000  -0.000  -0.001
    7       -0.000   0.000  -0.000  -0.000  -0.000
    8        0.000   0.000  -0.000  -0.002  -0.002
    9        0.000   0.000  -0.000  -0.000  -0.000
   10        0.000  -0.000   0.000   0.000   0.000
   11       -0.000  -0.000   0.000   0.002   0.002
   12       -0.000  -0.000   0.000   0.002   0.002
   13        0.000  -0.000   0.000   0.000   0.000
   14        0.000   0.000  -0.001  -0.010  -0.011
   15        0.000   0.000  -0.001  -0.011  -0.011
   16        0.000   0.000  -0.000  -0.002  -0.002
   17        0.004   0.007  -0.018  -0.884  -0.892
   18        0.000   0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000   0.000  -0.000  -0.000
   20        0.000   0.000  -0.000  -0.000  -0.000
   21       -0.004  -0.007   0.019   0.884   0.892
   22       -0.000  -0.000   0.001   0.010   0.011
   23        0.000   0.000  -0.000   0.000   0.000
   24       -0.000  -0.000   0.000   0.002   0.002
   25       -0.000  -0.000   0.001   0.010   0.011
   26        0.000   0.000  -0.001  -0.011  -0.011
   27       -0.000   0.000  -0.000  -0.001  -0.001
   28        0.000   0.000  -0.000  -0.000  -0.000
   29        0.000   0.000  -0.000  -0.000  -0.000
   30        0.000  -0.000   0.000   0.001   0.001
   31       -0.000  -0.000   0.001   0.011   0.011
   32        0.000  -0.000  -0.000  -0.000  -0.000
   33        0.000   0.000   0.000   0.000   0.000
   34        0.000   0.004   0.000   0.000   0.004
   35        0.000   0.000   0.000   0.000   0.000
   36       -0.000  -0.004   0.000   0.000  -0.004
   37        0.000   0.000   0.000   0.000   0.000
   38        0.000   0.000   0.000   0.000   0.000
   39       -0.000  -0.003   0.000   0.000  -0.004
   40       -0.000  -0.000   0.000   0.000  -0.000
   41        0.000   0.000   0.000   0.000   0.000
   42       -0.000   0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000   0.000
   44        0.000   0.003   0.000   0.000   0.004
   45        0.000   0.000   0.000   0.000   0.000
   46       -0.000  -0.000   0.000   0.000  -0.000
   47       -0.000  -0.004   0.000   0.000  -0.004
   48       -0.000  -0.000   0.000   0.000  -0.000
   49       -0.000  -0.000   0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000   0.000
   54        0.000   0.000   0.000   0.000   0.000
   55        0.000   0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000   0.000
   57       -0.000  -0.000   0.000   0.000  -0.000
   58       -0.000  -0.000   0.000   0.000  -0.000
   59       -0.000  -0.000   0.000   0.000  -0.000
   60        0.000   0.004   0.000   0.000   0.004
   61        0.000   0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000   0.000
   63        0.000   0.000   0.000   0.000   0.000
   64        0.000   0.000   0.000   0.000   0.000
   65        0.000   0.000   0.000   0.000   0.000
   66        0.000   0.000   0.000   0.000   0.000
   67        0.000   0.000   0.000   0.000   0.000
   68        0.000   0.003   0.000   0.000   0.004
   69        0.000   0.000   0.000   0.000   0.000
   70        0.000   0.000   0.000   0.000   0.000
   71        0.000   0.000   0.000   0.000   0.000
   72       -0.000  -0.003   0.000   0.000  -0.004
   73        0.000   0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000   0.000  -0.000
   75       -0.000  -0.000   0.000   0.000  -0.000
   76       -0.000   0.000   0.000   0.000   0.000
   77        0.001   0.010   0.000   0.000   0.011
   78        0.000   0.000   0.000   0.000   0.000
   79        0.000   0.003   0.000   0.000   0.004
   80       -0.000  -0.000   0.000   0.000  -0.000
   81       -0.000  -0.000   0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000   0.000
   83       -0.000  -0.003   0.000   0.000  -0.004
   84       -0.001  -0.010   0.000   0.000  -0.011
   85       -0.000  -0.000   0.000   0.000  -0.000
   86        0.000   0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000   0.000  -0.000
   88       -0.000  -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000   0.000
   91       -0.000  -0.000   0.000   0.000  -0.000
   92        0.000   0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000   0.000  -0.000
   94       -0.000  -0.000   0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.000   0.000   0.000  -0.000   0.000


 total amount of memory used by VASP MPI-rank0    63358. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6384. kBytes
   fftplans  :       2850. kBytes
   grid      :       7961. kBytes
   one-center:        294. kBytes
   HF        :        409. kBytes
   wavefun   :       2197. kBytes
   fock_wrk  :      13263. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    53125.727
                            User time (sec):    52544.125
                          System time (sec):      581.603
                         Elapsed time (sec):    53182.586
  
                   Maximum memory used (kb):      334996.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       172671
                          Major page faults:         1608
                 Voluntary context switches:       129566
